Publications

2024 Publications

Dewapriya, Nuwan, Chowdhury, S., Deitzel, J.D., Gillespie, Jr., J.W., “Strain Rate Effects on the Axial Tensile Behavior of Crystalline Polyethylene: Insights from Molecular Dynamics Simulations”, Polymer, Submitted January 2024

Parambil, Nithin K., Chen, B. R., Gillespie, Jr., J.W., “Process-Induced Residual Stress in a Single Carbon Fiber Semicrystalline Polypropylene Thin Flim”, https://doi.org/10.1016/j.compositesa.2023.107969, Composite Part A, Volume 178, March 2024, 107969

2023 Publications

Meadows, K.D., Peloquin, J.M., Newman, H.R., Cauchy, P.J.K., Vresilovic, E.J., and Elliott, D.M. (2023). MRI-based measurement of in vivo disc mechanics in a young population due to flexion, extension, and diurnal loading. JOR Spine 6, e1243. 10.1002/jsp2.1243.

Ganesh, Raja, AbuObaid, A., Gillespie, Jr., J.W., “Novel Continuous Fiber Bending Experiment to Determine Size- and Spatial-Distribution of Surface Defects in Glass Fibers”, Composites Science and Technology, https://doi.org/10.1016/j.compscitech.2023.110146, Volume 241, August 2023

Dewapriya, Nuwan, Gillespie, Jr., J.W., “Molecular Dynamics Investigation of the Effects of Defects and Transverse Pressure on the Axial Tensile Behaviors of Polyethylene Crystals and Fibrils”, ASC Conference, University of Massachusetts, https://www.asc-composites.org/ascc2023 , Sept. 17-20, 2023

Ganesh, Raja, Gillespie, Jr., J.W., “Dynamic 3D effects of single fiber tensile break within unidirectional composites including resin plasticity, residual stress, interfacial debonding and sliding friction, https://doi.org/10.1177/00219983231199168, Journal of Composite Materials, Submitted, August 2023

Haque, Bazle Z. (Gama), Gillespie, Jr., J.W., “Perforation Mechanics of UHMWPE Soft ballistic Sub-Laminate and Soft Ballistic Armor Pack: A Finite Element Study”, https://doi.org/10.1177/08927057211042058, Journal of Thermoplastic Composite Materials, 2023;36(3):932-960.

Chowdhury, Sanjib C., Longoria, T., Gillespie, Jr., J.W., “Effects of Transverse Compression on the Structure and Axial Tensile Properties of Polyethylene: A Molecular Simulation Study”, https://doi.org/10.1016/j.polymer.2022.125660, Polymer, Volume 267, February 2023, 125660

Yeon, Jejoon, Chowdhury, S.C., Gillespie, Jr., J.W., “Hydroxylation and Water-Surface Interaction for S-Glass and Silica Glass using ReaxFF based Molecular Dynamics Simulations”, https://doi.org/10.1016/j.apsusc.2022.155078, Applied Surface Science, 2023, 608:155078

Penaloza-Giraldo, J. A., Hsu, T.-J., Manning A. J., Ye, L., Vowinckel, B., Meiburg, E. (2023) On the importance of temporal floc size statistics and yield strength for population balance equation flocculation model, Water Research, 233, 119780. doi:10.1016/j.watres.2023.119780

Yue, L., Hsu, T.-J., Horner-Devine, A. R. (2023) Selection of vortex ripple dimensions in sinusoidal oscillatory flows. Part 1. Ripple dimensions and fluid kinematics, J. Fluid Mechanics, 960, A40.https://doi.org/10.1017/jfm.2023.232

Olaya P, Kennedy D, Llamas R*, Valera L, Vargas R, Lofstead J, Taufer M (2023) Building trust in earth science findings through data traceability and results explainability. IEE Transactions of Parallel and Distributed Systems. 34(2):704-717 https://doi.org/10.1109/TPDS.2022.3220539

Alghamdi, N. M.; Vlachos, D. G.; Sarathy, S. M., Revisiting the Microkinetic Modeling of the CO Oxidation over Rh/Al₂O₃. Ind. Eng. Chem. Res. 2023, 62 (20), 7912-7920.

Baker-Fales, M.; Chen, T. Y.; Vlachos, D. G., Scale-up of microwave-assisted, continuous flow, liquid phase reactors: Application to 5-Hydroxymethylfurfural production. Chem. Eng. J. 2023, 454, 13.

Batchu, S. P.; Caratzoulas, S.; Vlachos, D. G., How Topological Differences between Two Oxide Surfaces Determine Selectivity-The Case of the Dehydra-Decyclization of Tetrahydrofuran. Chemistry-Switz. 2023, 5 (1), 422-437.

Bollini, P.; Diwan, M.; Gautam, P.; Hartman, R. L.; Hickman, D. A.; Johnson, M.; Kawase, M.; Neurock, M.; Patience, G. S.; Stottlemyer, A.; Vlachos, D. G.; Wilhite, B., Vision 2050: Reaction Engineering Roadmap. ACS Eng. Au 2023, 3 (6), 364-390.

Gupta, Y.; Bhattacharyya, S.; Vlachos, D. G., Extraction of valuable chemicals from food waste via computational solvent screening and experiments. Sep. Purif. Technol. 2023, 316, 13.

Kasiraju, S.; Vlachos, D. G., LearnCK: mass conserving neural network reduction of chemistry and species of microkinetic models. React. Chem. Eng. 2023, 13.

Kurdziel, S. J.; Vlachos, D. G., Transition-state correlations for predicting thermochemistry of adsorbates and surface reactions. Phys. Chem. Chem. Phys. 2023, 25 (12), 8412-8423.

Lambor, S. M.; Kasiraju, S.; Vlachos, D. G., CKineticsDBAn Extensible and FAIR Data Management Framework and Datahub for Multiscale Modeling in Heterogeneous Catalysis. J. Chem Inf. Model. 2023, 63 (14), 4342-4354.

Li, J.; Liu, H. Y.; An, Z. D.; Kong, Y.; Huang, L.; Duan, D. L.; Long, R.; Yang, P. P.; Jiang, Y. Y.; Liu, J. X.; Zhang, J. J.; Wan, T.; Fu, J. Y.; Pan, R. Z.; Wang, X. T.; Vlachos, D. G., Nitrogen-doped carbon for selective pseudo-metal-free hydrodeoxygenation of 5-hydroxymethylfurfural to 2,5-dimethylfuran: Importance of trace iron impurity. J. Catal. 2023, 417, 396-407.

Liao, V. S.; Cohen, M.; Wang, Y. F.; Vlachos, D. G., Deducing subnanometer cluster size and shape distributions of heterogeneous supported catalysts. Nat. Commun. 2023, 14 (1), 14.

Lin, Z. X.; Deshpande, S.; Denny, S. R.; Porter, W. N.; Wang, C.; Marlowe, J.; Christopher, P.; Zheng, W. Q.; Caratzoulas, S.; Vlachos, D. G.; Chen, J. G., Mechanistic Understanding of Ring-Opening of Tetrahydrofurfuryl Alcohol over WO _x -Modified Pt Model Surfaces and Powder Catalysts. ACS Catal. 2023, 13 (12), 8014-8024.

Liu, Y. L.; Zong, X.; Patra, A.; Caratzoulas, S.; Vlachos, D. G., Propane Dehydrogenation on PtxSny (x, y ≤ 4) Clusters on Al2O3(110). ACS Catal. 2023, 13 (5), 2802-2812.

Liu, Z. C.; Zong, X.; Vlachos, D. G.; Filot, I. A. W.; Hensen, E. J. M., A computational study of electrochemical CO2 reduction to formic acid on metal-doped SnO2. Chin. J. Catal. 2023, 50, 249-259.

Medasani, B.; Kasiraju, S.; Vlachos, D. G., OpenMKM: An Open-Source C plus plus Multiscale Modeling Simulator for Homogeneous and Heterogeneous Catalytic Reactions. J. Chem Inf. Model. 2023, 63 (11), 3377-3391.

Mittal, A.; Bhattacharyya, S.; Marino, M.; Chen, T. Y.; Desir, P.; Ierapetritou, M.; Vlachos, D. G., Effect of Scale-Up on Mass Transfer and Flow Patterns in Liquid-Liquid Flows Using Experiments and Computations. Ind. Eng. Chem. Res. 2023, 62 (37), 15006-15017.

Protonotarios, N. E.; Kastis, G. A.; Fotopoulos, A. D.; Tzakos, A. G.; Vlachos, D.; Dikaios, N., Motion-Compensated PET Image Reconstruction via Separable Parabolic Surrogates. Mathematics 2023, 11 (1), 17.

Shi, S.; Lee, S. Y.; Dun, C.; Zheng, W. Q.; Urban, J. J.; Caratzoulas, S.; Vlachos, D. G., Facet-dependent strong metal-support interactions control the C-O bond activation. Chem. Catalysis 2023, 3 (11), 16.

Shi, S.; Yang, P. P.; Dun, C.; Zheng, W. Q.; Urban, J. J.; Vlachos, D. G., Selective hydrogenation via precise hydrogen bond interactions on catalytic scaffolds. Nat. Commun. 2023, 14 (1), 8.

Srinivas, S.; Srivastava, K.; Yu, K. W.; Vlachos, D. G.; Caratzoulas, S., Effect of Co/SiO₂ Single-Site Heterogeneity on Small Alkane Dehydrogenation Kinetics. ACS Catal. 2023, 13 (23), 15641-15651.

Worrad, A.; Sourav, S.; Caratzoulas, S.; Vlachos, D. G., Ab Initio Molecular Dynamics Spectra for Characterization of Hydrated Al₂O₃ Supported MoO _x . J. Phys. Chem. C 2023, 127 (44), 21635-21643.

Wu, Y. R.; Sourav, S.; Worrad, A.; Zhou, J. H.; Caratzoulas, S.; Tsilomelekis, G.; Zheng, W. Q.; Vlachos, D. G., Dynamic Formation of Bronsted Acid Sites over Supported WO _x /Pt on SiO₂ Inverse CatalystsSpectroscopy, Probe Chemistry, and Calculations. ACS Catal. 2023, 13 (11), 7371-7382.

Yan, G. R.; Vlachos, D. G., Unraveling Multiscale Kinetics over Subnanometer Cluster Catalysts: H₂ Desorption from Pt₃(-H)₂/γ-Al₂O₃(110). ACS Catal. 2023, 13 (16), 10602-10614.

Yang, P. P.; Li, J.; Vlachos, D. G.; Caratzoulas, S., Tuning Active Site Flexibility by Defect Engineering of Graphene Ribbon Edge-hosted Fe-N₃ Sites. Angew. Chem.-Int. Edit. 2023, 7.

Zare, M.; Kots, P. A.; Caratzoulas, S.; Vlachos, D. G., Conformations of polyolefins on platinum catalysts control product distribution in plastics recycling. Chem. Sci. 2023, 14 (8), 1966-1977.

Zhou, J.; Yang, P.; Kots, P. A.; Cohen, M.; Chen, Y.; Quinn, C. M.; De Mello, M. D.; Anibal Boscoboinik, J.; Shaw, W. J.; Caratzoulas, S.; Zheng, W.; Vlachos, D. G., Tuning the reactivity of carbon surfaces with oxygen-containing functional groups. Nat. Commun. 2023, 14 (1), 11.

Zhou, J. H.; Worrad, A.; Wang, Y. Z.; Yu, K. W.; Deshpande, S.; Boscoboinik, J. A.; Caratzoulas, S.; Zheng, W. Q.; Vlachos, D. G., The role of the metal core in the performance of WO_x inverse catalysts. Chem. Catalysis 2023, 3 (10), 18.

2022 Publications

Zhao, Y., Van Keilegom, I., and Ding, S. “Envelopes for Censored Quantile Regression.” Scandinavian Journal of Statistics. (2022). DOI: https://doi.org/10.1111/sjos.12602

Meyer, Christopher S., Haque (Gama), B.Z., Gillespie, Jr., J.W., “Impact-Induced Through-Thickness Stress Wave Propagation and Damage in Woven Composites”, https://doi.org/10.1007/s40870-022-00354-7, Journal of Dynamic Behavior for Materials, 2022

Meyer, C.S., O’Brien, D.J., Haque, B.Z., Gillespie, Jr., J.W., “Mesoscale Modeling of Ballistic Impact experiments on a Single Layer of Plain Weave Composite”, https://doi.org/10.1016/j.compositesb.2022.109753, Composites Part B, 109753, 2022

Chowdhury, S.C., Gillespie, Jr., J.W., “Strain-Rate Dependent Mode I Cohesive Traction Laws for Glass Fiber-Epoxy Interphase using Molecular Dynamics Simulations”, https://doi.org/10.1016/j.compositesb.2022.109877, Composites Part B, 109877, 2022

Yeon, J., Chowdhury, S.C., Gillespie, Jr., J.W., “Mechanical Properties and Damage Analysis of S-glass Fiber: A Reactive Molecular Dynamics Study”, https://doi.org/10.1016/j.compositesb.2022.109706, Composites Part B, Volume 234, 109706, 2022

Haque (Gama), B.Z., Kubota, M., Gillespie, Jr., J.W., “Depth of Penetration Experiments of S-2 Glass/Epoxy Composites: A New Experimental Methodology in Determining the Rate Dependent Dynamic Crush Strength of Composites”, https://doi.org/10.1016/j.compositesb.2022.109917, Composites Part B, Submitted, Volume 238, 109917, 2022

Rafati, Y., T.-J Hsu, J. Calantoni, and J.A. Puleo. (2022) Entrainment and transport of well-sorted and mixed sediment under wave motion, Journal of Geophysical Research – Oceans, 127, 8. https://doi.org/10.1029/2022JC018686

Tsai, B., Mathieu, A., Montella, E. P., Hsu, T.-J., Chauchat, J. (2022) An Eulerian two-phase flow model investigation on scour onset and backfill of a 2D pipeline, European J. of Mech. B/Fluids, 91, 10-26.

Jayaraman, A., Kulshreshtha, A., Hayward, R.C.,”Impact of Composition and Placement of Hydrogen-Bonding Groups along Polymer Chains on Blend Phase Behavior: Coarse-Grained Molecular Dynamics Simulation Study,” Macromolecules, (2022), 55, 7, 2675-2690.

LEH Rodríguez, A Ullah, KJR Espinosa, PO Dral, AA Kananenka (2022) A comparative study of different machine learning methods for dissipative quantum dynamics, Machine Learning: Science and Technology 3 (4), 045016 https://iopscience.iop.org/article/10.1088/2632-2153/ac9a9d

Mason, R.A., T. Kukulka, J.H. Cohen, Effects of particle buoyancy, release location, and diel vertical migration on exposure of marine organisms to microplastics in Delaware Bay, Estuarine, Coastal and Shelf Science, doi:10.1016/j.ecss.2022.107990, 2022.

Wang, X., T. Kukulka, A.J. Plueddemann, Wind Fetch and Direction Effects on Langmuir Turbulence in a Coastal Ocean, J. Geophys. Res. Oceans, doi:10.1029/2021JC018222, 2022.

Porsev, S.G., Cheung, C., Safronova, M.S., “Calculation of Energies and Hyperfine Structure Constants of 233U^+ and 233U,” ArXiv:2204.13214, 27 Apr 2022.

Porsev, S.G., Safronova, M.S., and Kozlov, M G., “Precision Calculation of Hyperfine Constants for Extracting Nuclear Moments of 229Th,” Phys. Rev. Lett. 127, 253001 (2021). https://doi.org/10.1103/PhysRevLett.127.253001

Kühn, S., Cheung, C, Oreshkina, N., Steinbrügge, R., Togawa, M., Bernitt, S., Berger, L., Buck, J., Hoesch, M., Seltmann, J., Trinter, F., Keitel, C.H., Kozlov, M.G., Porsev, S.G., Gu, M.F., Porter, F.S., Pfeifer, T., Leutenegger, M.A., Harman, Z., Safronova, M.S., López-Urrutia, J.C., Shah, C., “New Measurement Resolves Key Astrophysical Fe XVII Oscillator Strength Problem,” ArXiv:2201.09070, in press, Physical Review Letters (2022)

Leibrandt, D., Porsev, S.G., Cheung, C., Safronova, M.S., “Prospects of a Thousand-Ion Sn2+ Coulomb-Crystal Clock with Sub-10−19 Inaccuracy,” ArXiv:2205.15484, submitted to Nature Communications (2022)

Kestler, G., Ton, K., Filin, D., Safronova, M.S., and Barreiro, J.T., “Magic Wavelengths of the Sr (5s2 1S0 – 5s5p 3P1) Intercombination Transition Near the 5s5p3P1 – 5p2 3P2 Transition,” Phys. Rev A 105, 012821 (2022). DOI:10.1103/PhysRevA.105.012821

E. B. Norrgard, D. S. Barker, S. P. Eckel, S. G. Porsev, C. Cheung, M. G. Kozlov, I. I. Tupitsyn, and M. S. Safronova, Laser Spectroscopy of the y7PJ states of Cr I, Phys. Rev A 105, 032812 (2022). DOI:10.1103/PhysRevA.105.032812

Abbasi, R., Schroeder, F. G., et al. “Framework and Tools for the Simulation and Analysis of the Radio Emission from Air Showers at IceCube.” ArXiv.org, 4 May 2022, https://arxiv.org/abs/2205.02258.

Classification and Denoising of Radio Signals using Machine Learning, Abdul Rehman, Alan Coleman, Frank G. Schroeder, Dmitriy Kostunin, Proceedings of Science 395 (2022) 417, DOI:10.22323/1.395.0417

Deep Learning for Classification and Denoising of Cosmic-Ray Radio Signals, Abdul Rehman, Alan Coleman, Frank Schroeder, Workshop on Machine Learning for Cosmic-Ray Air Showers, Newark DE, 2022, DOI:10.5281/zenodo.6301065

Smith EM*, Guevara M*, Tarin T*, Pouyat R, Vargas R (2022) Spatial variability and uncertainty of soil nitrogen across the conterminous United States at different depths. Ecosphere. 13(7):e4170 https://doi.org/10.1002/ecs2.4170

Llamas RM*, Valera L, Olaya P, Taufer M, Vargas R (2022) Downscaling satellite soil moisture using a modular spatial inference framework. Remote Sensing. 14(13), 3137 https://doi.org/10.3390/rs14133137

Cohen, M.; Vlachos, D. G., Modified Energy Span Analysis Reveals Heterogeneous Catalytic Kinetics. Ind. Eng. Chem. Res. 2022, 61 (15), 5117-5128.

Fu, J. Y.; Liu, S. Z.; Zheng, W. Q.; Huang, R. J.; Wang, C.; Lawal, A.; Alexopoulos, K.; Liu, S. B.; Wang, Y. Z.; Yu, K. W.; Boscoboinik, J. A.; Liu, Y. F.; Liu, X.; Frenkel, A. I.; Abdelrahman, O. A.; Gorte, R. J.; Caratzoulas, S.; Vlachos, D. G., Modulating the dynamics of Bronsted acid sites on PtWO_x inverse catalyst. Nat. Catal. 2022, 5 (2), 144-153.

Gu, G. H.; Lee, M.; Jung, Y. S.; Vlachos, D. G., Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility. Nat. Commun. 2022, 13 (1), 9.

Hinton, Z. R.; Kots, P. A.; Soukaseum, M.; Vance, B. C.; Vlachos, D. G.; Epps, T. H.; Korley, L. T. J., Antioxidant-induced transformations of a metal-acid hydrocracking catalyst in the deconstruction of polyethylene waste. Green Chem. 2022, 24 (19), 9.

Hsiao, Y. W.; Zong, X.; Zhou, J. H.; Zheng, W. Q.; Vlachos, D. G., Selective hydrodeoxygenation of 5-hydroxymethylfurfural (HMF) to 2,5-dimethylfuran (DMF) over carbon supported copper catalysts using isopropyl alcohol as a hydrogen donor. Appl. Catal. B-Environ. 2022, 317, 11.

Kots, P. A.; Xie, T. J.; Vance, B. C.; Quinn, C. M.; de Mello, M. D.; Boscoboinik, J. A.; Wang, C.; Kumar, P.; Stach, E. A.; Marinkovic, N. S.; Ma, L.; Ehrlich, S. N.; Vlachos, D. G., Electronic modulation of metal-support interactions improves polypropylene hydrogenolysis over ruthenium catalysts. Nat. Commun. 2022, 13 (1), 11.

Sokol, H. J.; Ebrahim, A. M.; Caratzoulas, S.; Frenkel, A. I.; Valla, J. A., In Situ XAFS, XRD, and DFT Characterization of the Sulfur Adsorption Sites on Cu and Ce Exchanged Y Zeolites. J. Phys. Chem. C 2022, 126 (3), 1496-1512.

Wang, Y. F.; Su, Y. Q.; Hensen, E. J. M.; Vlachos, D. G., Insights into Supported Subnanometer Catalysts Exposed to CO via Machine-Learning-Enabled Multiscale Modeling. Chem. Mat. 2022, 34 (4), 1611-1619.

Wang, Y. Z.; Lee, S.; Zhou, J. H.; Fu, J. Y.; Foucher, A.; Stach, E.; Ma, L.; Marinkovic, N.; Ehrlich, S.; Zheng, W. Q.; Vlachos, D. G., Higher loadings of Pt single atoms and clusters over reducible metal oxides: application to C-O bond activation. Catal. Sci. Technol. 2022, 12 (9), 2920-2928.

Wittreich, G. R.; Liu, S. Z.; Dauenhauer, P. J.; Vlachos, D. G., Catalytic resonance of ammonia synthesis by simulated dynamic ruthenium crystal strain. Sci. Adv. 2022, 8 (4), 9.

Wittreich, G. R.; Vlachos, D. G., Python Group Additivity (pGrAdd) software for estimating species thermochemical properties. Comput. Phys. Commun. 2022, 273, 11.

Xie, T. J.; Wittreich, G. R.; Vlachos, D. G., Multiscale modeling of hydrogenolysis of ethane and propane on Ru(0001): Implications for plastics recycling. Appl. Catal. B-Environ. 2022, 316, 10.

Yu, K. W.; Srinivas, S.; Wang, C.; Chen, W. Q.; Ma, L.; Ehrlich, S. N.; Marinkovic, N.; Kumar, P.; Stach, E. A.; Caratzoulas, S.; Zheng, W. Q.; Vlachos, D. G., High-Temperature Pretreatment Effect on Co/SiO2 Active Sites and Ethane Dehydrogenation. ACS Catal. 2022, 12 (19), 11749-11760.

Zong, X.; Vlachos, D. G., Exploring Structure-Sensitive Relations for Small Species Adsorption Using Machine Learning. J. Chem Inf. Model. 2022, 8.

2022 Presentations

Jarmusch, A., Liu, A., Munley, C., Horta, D., Ravichandran, V., Denny, J., and Chandrasekaran, S., “Analysis of Validating and Verifying OpenACC Compilers 3.0 and Above” Accepted to SC22 Workshops, 9th Workshop on Accelerator Programming Using Directives (WACCPD) in preparation.

Chowdhury, Sanjib C., Longoria, T., Deitzel, J.M., Gillespie, Jr., J.W., “Effects of Transverse Compression on the Structure and Axial Properties of Polyethylene: A Molecular Simulation Study”, ASC Conference, University of Arizona, https://asc.arizona.edu/, Sept. 19-21, 2022

Meyer, Christopher S., O’Brien, D.J., Haque, B.Z. (Gama), Gillespie, Jr., J.W., “Microscale Depth of Penetration and Oblique Impact of Unidirectional Glass/Epoxy Composites”, International Ballistic Symposium, Reno, NV, https://www.dpi-proceedings.com/index.php/ballistics32/article/view/36144, May 8-13, 2022

Haque (Gama), B.Z., Gillespie, Jr., J.W., “A New Theory of Depth of Penetration”, 16th Hypervelocity Impact Symposium, Alexandria, Virginia, https://hvis2022.jhuapl.edu/, Sept. 18-22, 2022

Meyer, Christopher S., Gillespie, Jr., J.W., Haque (Gama), B.Z., “Mesoscale Modeling of High-Velocity Impact on Thick-Section Woven Composites”, 16th Hypervelocity Impact Symposium, Alexandria, Virginia, https://www.dpi-proceedings.com/index.php/ballistics32/article/view/36182, Sept. 18-22, 2022

Meyer, Christopher S., O’Brien, D.J., Haque, B.Z. (Gama), Gillespie, Jr., J.W., “Mesoscale Modeling of Ballistic Impact on Plain Weave Composite”, International Ballistic Symposium, Reno, NV, http://mms.ballistics.org/Calendar/moreinfo.php?eventid=66738 , May 8-13, 2022

Gillespie, Jr., J.W., Center for Composite Materials MEDE Posters, 2022 and previous years.

Bazle Z. (Gama) Haque, Ali I. Ayten, Eli D. Bogetti, Andrew J. Stack, Molla A. Ali, Sagar M. Doshi, Munetaka Kubota, Daniel J. O’Brien and John W. Gillespie Jr. Quasi-Static Indentation Testing of S-2 Glass Composites: Effect of Fabric Architecture and Matrix Non-Linearity. SAMPE 2022, Charlotte, North Carolina, May 23-26, 2022.

Bazle Z. (Gama) Haque, Molla A. Ali, Daniel J. O’Brien and John W. Gillespie Jr. Punch Crush and Punch Shear Damage Behavior of Uni-Directional S-2 Glass Composite Ribbons At Sub-Millimeter Length Scale. SAMPE 2022, Charlotte, North Carolina, May 23-26, 2022.

Meyer, C. S., O’Brien, D.J., Haque, B.Z., Gillespie, Jr., J.W., “Experiments and Mesoscale Modeling of Ballistic Impact on Plain Weave Glass/Epoxy Composite”, SAMPE 2022, Charlotte, NC, https://www.nasampe.org/events/EventDetails.aspx?id=1244904, May 23 – 26, 2022

Samuel, Paul D., Haque, B.Z., Shevchenko, N., Yiournas A., Sharma, S., Yarlagadda, S., O’Brien, D.J., Gillespie, Jr., J.W. “Improving Damage Tolerance of Plain Weave S-2 Glass Thick-Section Composites Subjected to High Energy Impact”, SAMPE 2022, Charlotte, NC, https://www.nasampe.org/events/EventDetails.aspx?id=1244904, May 23 – 26, Accepted 2022

Chowdhury, Sanjib C., Gillespie, Jr., J.W., “Rate-Dependent Traction Law for Glass Fiber-Epoxy Interphase Developed Using Molecular Simulations”, SAMPE 2022, Charlotte, NC, https://www.nasampe.org/events/EventDetails.aspx?id=1244904, May 23 – 26, Accepted 2022

Katherine Raudenbush, Jayanth Reddy, John Thomas, Eleftherios Papoutsakis, Marianthi Ierapetritou. “Predicting the Effect of Gradients on Cell Culture Performance in Large Scale Bioreactors” Paper: 203b, Session: Analyses of Mixing Processes in Bioreactors, AIChE Annual Meeting, Phoenix, AZ, November 2022.

2021 Publications

Baker, H., and Brockmeier, A.J., “Exploring latent networks in resting-state fMRI using voxel-to-voxel causal modeling feature selection”, Machine Learning for Health (ML4H) – Extended Abstract, 2021. Coleman, A. “Simulation Study of the Observed Radio Emission of Air Showers by the IceTop Surface Extension,” ArXiv.org, 19 Jul 2021, https://arxiv.org/abs/2107.09666.

H. Baker and A. J. Brockmeier, “Exploring latent networks in resting-state fMRI using voxel-to-voxel causal modeling feature selection”, Machine Learning for Health (ML4H) – Extended Abstract, 2021. Abstract and Poster. arXiv: 2111.07488v1 [eess.SP]

C. H. Mendoza-Cardenas and A. J. Brockmeier, “Shift-invariant waveform learning on epileptic ECoG”, IEEE Engineering in Medicine and Biology Society (EMBC), 2021. DOI: 10.1109/EMBC46164.2021.9629913

Newman, H.R., DeLucca, J.F., Peloquin, J.M., Vresilovic, E.J., and Elliott, D.M. (2021). Multiaxial validation of a finite element model of the intervertebral disc with multigenerational fibers to establish residual strain. JOR Spine 4, e1145. DOI: 10.1002/jsp2.1145

Bhaduri, A., Meyer, C., Gillespie, J.W., Haque, B., and Shields, M., Graham-Brady, L., “Probabilistic modeling of discrete structural response with application to composite plate penetration models,” https://doi.org/10.1061/(ASCE)EM.1943-7889.0001996, Journal of Engineering Mechanics, Volume 147, Issue 11, Accepted June 2021

Bazle Z Haque, John W Gillespie Jr, “Perforation Mechanics of UHMWPE Soft Ballistic Sub-Laminate and Soft Ballistic Armor Pack: A Finite Element Study”, Journal of Thermoplastic Composite Material, September 2, 2021, https://doi.org/10.1177/08927057211042058

Haque, B.Z., Nguyen, T., Catugas, I., O’Brien, D.J., Gillespie, Jr., J. W., “Micromechanical Finite Element Modeling of Unidirectional Composites in Three Dimensions: Prediction of Transverse Tensile & Compressive, Transverse Shear & In-Plane Shear Progressive Damage Behavior”, ASC 36th Technical Conference, Virtual, Sept. 20-23, 2021 DOI:10.12783/asc36/35839

Meyer, C.S., Catugas, I.G., Gillespie, Jr., J.W., Haque, B.Z., “Investigatioin of normal, lateral and oblique impact of microscale projectiles into unidirectional glass/epoxy composites”, https://doi.org/10.1016/j.dt.2021.08.012 (2021)

Yeon, Jejoon, Chowdhury, S.C., Daksha, C.M., Gillespie, Jr., J.W., “Development of Mg/Al/Si/O ReaxxFF Parameters for Magnesium Aluminosilicate Glass using Artificial Neural network Assisted Genetic Algorith.” https://doi.org/10.2021/acs.jpcc.1c01190, Journal of Physical Chemistry, Accepted July 2021

Yeon, J., Chowdhury, S.C., Daksha, C.M., Belmonte, D., VanDuin, A., Gillespie, Jr., J.W., “Parameterization of ReaxFF Potential of MG/AL/SI/O Interaction and Investigation of Mechanical Properties for S-glass”, ASC 36th Technical Conference, Virtual, Sept. 20-23, 2021, DOI-10.12783/asc36/35858

Meyer, C.S., Haque, B.Z., Gillespie, Jr., J.W., “Bridging Length Scales from Micro to Mesoscale through Rate-Dependent Traction-Seperation Law Predictions”, Composites Part B, https://doi.org/10.1016/j.compositesb.2021.109558 (2021)

Meyer, C.S., Haque, B.Z., O’Brien, D.J., Gillespie, Jr., J.W., “Micromechanical Finite Element Prediction of Interlaminar Traction -Seperation Laws Using J-Integral Approach”, DOI:101.2783/asc36/35941

Haque (Gama), Bazle Z., J.W. Gillespie, Jr. “Depth of Penetration of Dyneema HB26 Hard Ballilstic Laminates.”, https://doi.org/10.1177/08927057211018532, Journal of Thermoplastic Composite Materials, Published May 26, 2021

Meyer, C., Bonyi, E., Drake, K., Obafemi-Babatunde, T., Daodu, A., Ajifa, D. Bigio, A., Taylor, J., Haque, B., O’Brien, D., Gillespie, J.W., Aslan, K., “Automated detection and quantification of transverse cracks on woven composites,” https://doi.org/10.1177%2F07316844211017647, Journal of Reinforced Plastics and Composites, Published, May 15, 2021

Chowdhury, S. C., Prosser, R., Sirk, T.W., Elder, R.M., Gillespie, Jr., J.W., “Glass fiber-epoxy interactions in the presence of silane: A molecular dynamics study”, https://doi.org/10.1016/j.apsusc.2020.148738, Applied Surface Science, Volume, 542, March 2021

Chowdhury, S.C., Hemphill, M., Kubota, M., Gillespie, Jr., J.W., “Effects of Strain Rate, Transverse Pressure and Fiber Surface Roughness on Traction Laws of Glass Fiber Epoxy Interphases”, ASC 36th Technical Conference, Virtual, Sept. 20-23, 2021

Daksha, Chaitanya, Yeon, Jejoon, Chowdhury, S.C., Gillespie, J.W., “Automated ReaxFF Parametrization using Machine Learning.”, https://doi.org/10.1016/j.commatsci.2020.110107, Journal of Computational Materials Science, Volume 187, February 2021

Salimi-Tarazouj, A., Hsu, T.-J., Traykovski, P., & Chauchat, J. (2021). Eulerian two-phase model reveals the importance of wave period in ripple evolution and equilibrium geometry. Journal of Geophysical Research: Earth Surface, 126, e2021JF006132.

Kim, Y., Kalligeris, N., Hsu, T.-J., Lynett, P. J., (2021) Large eddy simulation study of a wave-induced shallow-water monopolar vortex, Ocean Modelling, 162, 101796.

Salimi-Tarazouj, A., Hsu, T.-J., Traykovski, P., Cheng, Z., Chauchat, J. (2021) A numerical study of onshore ripple migration using a Eulerian two‐phase model, J. Geophys. Res. Oceans, 126(2), e2020JC016773. doi: 10.1029/2020JC016773

Bhalode, Pooja, and Marianthi Ierapetritou. “Multi-zonal compartmentalization methodology for surrogate modelling in continuous pharmaceutical manufacturing.” Computer Aided Chemical Engineering. Vol. 50. Elsevier, 2021. 725-731. DOI: https://doi.org/10.1016/j.ijpharm.2021.120643

Bhalode, Pooja, and Marianthi Ierapetritou. “Hybrid multi-zonal compartment modeling for continuous powder blending processes.” International Journal of Pharmaceutics 602 (2021): 120643. DOI: https://doi.org/10.1016/j.ijpharm.2021.120643

Pooja Bhalode, Yi Tao, Fernando J. Muzzio, Marianthi Ierapetritou “Development of discrete element method calibration approach for pharmaceutical applications”, Paper #103f, AIChE Annual Meeting, Boston, MA, November 2021. https://plan.core-apps.com/aiche2021/event/eaabcc1b00da39a2acf8116f99a20663

Jayaraman, A., Kapoor, U., Kulshreshtha, A., Brown, S.C., “Understanding the Effect of Heterogeneous Particle Functionalization on Graft-Matrix Wetting and Structure in Polymer Nanocomposites Containing Grafted Nanoparticles Using Multiscale Modeling and Simulation,” ACS Appl. Polym. Mater., (2021), 3, 11, 5642-5655.

L. E. H. Rodriguez and A. A. Kananenka, Convolutional neural networks for long time dissipative quantum dynamics, The Journal of Physical Chemistry Letters 12, 2476–2483 (2021). DOI: 10.1021/acs.jpclett.1c00079

Kukulka, T., T. Thoman, Along-wind dispersion by horizontal turbulent jets in the upper ocean, J. Phys. Oceanogr., doi:10.1175/JPO-D-20-0285.1, 2021.

Wang, X., T. Kukulka, Ocean Surface Boundary Layer Response to Abruptly Turning Winds, J. Phys. Oceanogr., doi:10.1175/JPO-D-20-0198.1, 2021.

Thoman, T., T. Kukulka, K. Gamble. Dispersion of buoyant and sinking particles in a simulated wind- and wave-driven turbulent coastal ocean, Journal of Geophysical Research: Oceans, 126, e2020JC016868., doi:10.1029/2020JC016868, 2021.

Wang, D., T. Kukulka, Wind and Wave-Driven Reynolds Stress and Velocity Shear in the Upper Ocean for Idealized Misaligned Wind-Wave Conditions, J. Phys. Oceanogr., doi:10.1175/JPO-D-20-0157.1, 2021.

Rehman, A., et al. “Classification and Denoising of Cosmic-Ray Radio Signals using Deep Learning.” PoS ICRC2021 417 (2021).

Precision Calculation of Hyperfine Constants for Extracting Nuclear Moments of 229Th, S. G. Porsev, M. S. Safronova, and M. G. Kozlov, Phys. Rev. Lett. 127, 253001 (2021). https://doi.org/10.1103/PhysRevLett.127.253001

S. G. Porsev, C. Cheung and M. S. Safronova, Low-lying energy levels of 229Th35+ and the electronic bridge process, Quantum Sci. Technol. 6, 034014 (2021). https://doi.org/10.1088/2058-9565/ac08f1

C. Cheung, M. S. Safronova, S. G. Porsev, Scalable codes for precision calculations of properties of complex atomic systems, Symmetry 13 (4), 621 (2021). https://doi.org/10.3390/sym13040621

C. W. Walter, S. E. Spielman, R. Ponce, N. D. Gibson, J. N. Yukich, C. Cheung, and M. S. Safronova, Observation of an electric quadrupole transition in a negative ion: Experiment and Theory, Phys. Rev. Lett. 126, 083001 (2021). https://doi.org/10.1103/PhysRevLett.126.083001

M. S. Safronova, C. Cheung, M. G. Kozlov, S. E. Spielman, N. D. Gibson, and C. W. Walter, Predicting quasibound states of negative ions, Phys. Rev. 103, 022819 (2021). https://doi.org/10.1103/PhysRevA.103.022819

Abbasi, R., Schroeder, F. G., et al. “Simulation Study for the Future IceCube-Gen2 Surface Array,” ArXiv.org, 9 Aug 2021, https://arxiv.org/abs/2108.04307.

Using Convolutional Neural Networks for the Classification of Radio Signals from Cosmic-Ray Air Showers, Abdul Rehman, Frank Schroeder, Alan Coleman, Bulletin of the American Physical Society 66, 2021 (APS April Meeting 2021).

Guevara M*and Vargas R (2021) Predicción de carbono orgánico en los suelos de México a un metro de profundidad y 90m de resolución espacial (1999-2009). Terra Latinoamericana. 39:(1-19)e1241 https://doi.org/10.28940/terra.v39i0.1241

Rehman, A., Schroeder, F., Coleman, A., “Using Convolutional Neural Networks for the Classification of Radio Signals from Cosmic-Ray Air Showers” (APS April Meeting 2021), Bulletin of the American Physical Society, Volume: 66, American Physical Society, 17 Apr 2021.

Warner D, Guevara M*, Callahan J, Vargas R. (2021) Downscaling satellite soil moisture for landscape applications: A case study in Delaware, USA. Journal of Hydrology: Regional Studies. 38:100946 https://doi.org/10.1016/j.agrformet.2021.108481

Stell E*, Warner D, Jian J, Bond-Lamberty B, Vargas R (2021) Spatial biases of information influence global estimates of soil respiration: How can we improve global predictions? Global Change Biology. 27(16):3923-3938. https://doi.org/10.1111/gcb.15666

Guevara M*, Taufer M, Vargas R (2021) Gap-free global annual soil moisture: 15km grids for 1991-2018. Earth System Science Data. 13:1711-1735 https://doi.org/10.5194/essd-13-1711-2021

Vazquez-Lule AD* & Vargas R (2021) Biophysical drivers of net ecosystem and methane exchange across phenological phases in a tidal salt marsh. Agricultural and Forest Meteorology. 300:108309 https://doi.org/10.1016/j.agrformet.2020.108309

Ashraf, M. A.; Tacchino, S.; Peela, N. R.; Ercolino, G.; Gill, K. K.; Vlachos, D. G.; Specchia, S., Experimental Insights into the Coupling of Methane Combustion and Steam Reforming in a Catalytic Plate Reactor in Transient Mode. Ind. Eng. Chem. Res. 2021, 60 (1), 196-209.

Batchu, S. P.; Wang, H. L.; Chen, W. Q.; Zheng, W. Q.; Caratzoulas, S.; Lobo, R. F.; Vlachos, D. G., Ethane Dehydrogenation on Single and Dual Centers of Ga-modified γ-Al₂O₃. ACS Catal. 2021, 11 (3), 1380-1391.

Bhattacharjee, H.; Anesiadis, N.; Vlachos, D. G., Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies. Sci Rep 2021, 11 (1), 10.

Chen, T. H.; Vlachos, D. G.; Caratzoulas, S., Bronsted Acid Catalysis of the Direct Acylation of 2-Methylfuran by Acetic Acid. Theoretical Insights into the Role of Bronsted Acidity and Confinement. ACS Catal. 2021, 11 (15), 9916-9925.

Chen, T. Y.; Desir, P.; Bracconi, M.; Saha, B.; Maestri, M.; Vlachos, D. G., Liquid-Liquid Microfluidic Flows for Ultrafast 5-Hydroxymethyl Furfural Extraction. Ind. Eng. Chem. Res. 2021, 60 (9), 3723-3735.

Gupta, U.; Vlachos, D. G., Learning Chemistry of Complex Reaction Systems via a Python First-Principles Reaction Rule Stencil (pReSt) Generator. J. Chem Inf. Model. 2021, 61 (7), 3431-3441.

Kurdziel, S. J.; Lansford, J. L.; Vlachos, D. G., Prediction of Transition-State Scaling Relationships and Universal Transition-State Vibrational and Entropic Correlations for Dehydrogenations. J. Phys. Chem. C 2021, 125 (36), 19780-19790.

Lansford, J. L.; Kurdziel, S. J.; Vlachos, D. G., Scaling of Transition State Vibrational Frequencies and Application of d-Band Theory to the Bronsted-Evans-Polanyi Relationship on Surfaces. J. Phys. Chem. C 2021, 125 (13), 7119-7129.

Lee, J. S.; Caratzoulas, S.; Lobo, R. F., Carbocation-Mediated Cyclization of Trienes in Acid Zeolites. J. Phys. Chem. A 2021, 125 (19), 4062-4069.

Lee, S.; Patra, A.; Christopher, P.; Vlachos, D. G.; Caratzoulas, S., Theoretical Study of Ethylene Hydroformylation on Atomically Dispersed Rh/Al₂O₃ Catalysts: Reaction Mechanism and Influence of the ReO_x Promoter. ACS Catal. 2021, 11 (15), 9506-9518.

Li, Q.; Vlachos, D. G., 5-5 Lignin Linkage Cleavage over Ru: A Density Functional Theory Study. ACS Sustain. Chem. Eng. 2021, 9 (48), 16143-16152.

Li, Q.; Wittreich, G.; Wang, Y. F.; Bhattacharjee, H.; Gupta, U.; Vlachos, D. G., Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning. ACS Sustain. Chem. Eng. 2021, 9 (8), 3043-3049.

Lin, Z. X.; Liu, S. Z.; Denny, S. R.; Porter, W. N.; Caratzoulas, S.; Boscoboinik, J. A.; Vlachos, D. G.; Chen, J. G., Experimental and Theoretical Insights into the Active Sites on WO_x/Pt(111) Surfaces for Dehydrogenation and Dehydration Reactions. ACS Catal. 2021, 11 (13), 8023-8032.

Malhotra, A.; Chen, W. Q.; Goyal, H.; Plaza-Gonzalez, P. J.; Julian, I.; Catala-Civera, J. M.; Vlachos, D. G., Temperature Homogeneity under Selective and Localized Microwave Heating in Structured Flow Reactors. Ind. Eng. Chem. Res. 2021, 60 (18), 6835-6847.

Toraman, H. E.; Alexopoulos, K.; Oh, S. C.; Cheng, S. C.; Liu, D. X.; Vlachos, D. G., Ethylene production by direct conversion of methane over isolated single active centers. Chem. Eng. J. 2021, 420, 8.

Wang, C.; Xie, T. J.; Kots, P. A.; Vance, B. C.; Yu, K. W.; Kumar, P.; Fu, J. Y.; Liu, S. B.; Tsilomelekis, G.; Stach, E. A.; Zheng, W. Q.; Vlachos, D. G., Polyethylene Hydrogenolysis at Mild Conditions over Ruthenium on Tungstated Zirconia. JACS Au 2021, 1 (9), 1422-1434.

Wang, Y. F.; Chen, T. Y.; Vlachos, D. G., NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering. J. Chem Inf. Model. 2021, 61 (11), 5312-5319.

Wittreich, G. R.; Gu, G. H.; Robinson, D. J.; Katsoulakis, M. A.; Vlachos, D. G., Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional. J. Phys. Chem. C 2021, 125 (33), 18187-18196.

Zhuang, Z. B.; Giles, S. A.; Jenness, G. R.; Abbasi, R.; Chen, X.; Wang, B.; Vlachos, D. G.; Yan, Y. S., Oxygen Evolution on Iron Oxide Nanoparticles: The Impact of Crystallinity and Size on the Overpotential. J. Electrochem. Soc. 2021, 168 (3), 10.

2020 Publications

Safa, B.N., Santare, M.H., Ethier, C.R., and Elliott, D.M. (2020). Identifiability of Tissue Material Parameters from Uniaxial Tests using Multi-start Optimization. BioRxiv 2020.09.09.289702. DOI: 10.1101/2020.09.09.289702

Safa, B.N., Bloom, E.T., Lee, A.H., Santare, M.H., and Elliott, D.M. (2020). Evaluation of transverse poroelastic mechanics of tendon using osmotic loading and biphasic mixture finite element modeling. J Biomech 109, 109892. DOI: 10.1016/j.jbiomech.2020.109892

Daksha, C.M., Yeon, J., Chowdhury, S.C., Gillespie, Jr., J.W., “Parametrization of Reactive Potential using Genetic Algorithm and Machine Learning Techniques”, ASC 2020, https://asc2020nyc/ September 14-17, 2020

Chowdhury, S.C., Prosser, R., Gillespie, Jr., J.W., “Molecular Modeling of Glass-Epoxy Interpahse: Influence of Chemistry and Molecular Weight of Silanes”, DOI:10.12783/asc35/34942

Bonyi, E., Kioko, B., Meyer, C.S., Adesina, O., Obafami-Babatunde, T., Guy, J., O’Brien, D., Haque, B. Z., Gillespie, J.W., Aslan, K., “Toward automated identification and quantification of meso-scale damage modes in plain weave glass/epoxy composite laminates”, International Journal of Damage Mechanics, 1056789519887215, Volume 29, Issue 5 , 831-848 2020, https://doi.org/10.1177/1056789519887215

Chowdhury, S. C., R. M. Elder, T. W. Sirk, and J. W. Gillespie, Jr., “Epoxy Resin Thermo-Mechanics and Failure Modes: Effects of Cure and Cross-Linker Length,” https://doi.org/10.1016/j.compositesb.2020.107814, Composites Part B, Volume 186, 107814, April 2020

Chowdhury, S.C., Sockalingam, S., Gillespie, Jr., J.W., “Inter-molecular interactions in ultrahigh molecular weight polyethylene single crystals”, https://doi.org/10.1016/j.commatsci.2019.109360, Computational Materials Science, Volume 172, February 2020

Rafati, Y., Hsu, T.-J., Cheng, Z., Yu, X., Calantoni, J., (2020) Armoring and exposure effects on the wave-driven sediment transport, Continental Shelf Research, 211, 104291.

Yue L., Cheng Z., Hsu T.-J., (2020) A turbulence-resolving numerical investigation of wave-supported gravity flows, J. Geophys. Res. Oceans, 125 (2). 10.1029/2019JC015220

Pooja Bhalode, Marianthi Ierapetritou “A Multi-Scale Hybrid Modeling Approach for Continuous Pharmaceutical Unit Operations”, Paper #377b, 2020 Virtual AIChE Annual Meeting, November 2020.https://plan.core-apps.com/aiche2020/event/74d8cf75e00c20cd8f09bd3f0e559367

Kananenka, Alexei A. and Skinner, J. L., Unusually strong hydrogen bond cooperativity in particular (H2O)20 clusters, Phys. Chem. Chem. Phys., 2020, 22, 32, 18124-18131, DOI: 10.1039/D0CP02343D

Kukulka, T., Horizontal transport of buoyant material by turbulent jets in the upper ocean, J. Phys. Oceanogr., doi:10.1175/JPO-D-19-0276.1, 2020.

Accurate Prediction of Clock Transitions in a Highly Charged Ion with Complex Electronic Structure, C. Cheung, M. S. Safronova, S. G. Porsev, M. G. Kozlov, I. I. Tupitsyn, and A. I. Bondarev, Phys. Rev. Lett. 124, 163001 (2020). https://doi.org/10.1103/PhysRevLett.124.163001

Measurement of the 7p 2P3/2 state branching fractions in Ra+, M. Fan, C. A. Holliman, S. G. Porsev, M. S. Safronova, and A. M. Jayich, Phys. Rev. A 100, 062504 (2019). https://doi.org/10.1103/PhysRevA.100.062504

Steffen Kühn et al., High-resolution photo-excitation measurements exacerbate the long-standing Fe XVII emission problem, Phys. Rev. Lett. 124, 225001 (2020). https://doi.org/10.1103/PhysRevLett.124.225001

Simulation Study of Radio Signals from Cosmic-Ray Air Showers for an Antenna Array at IceTop, Abdul Rehman, Frank Schroeder, Alan Coleman, Bulletin of the American Physical Society 65, 2020 (APS April Meeting 2020).

Classification and Denoising of Radio Signals using Machine Learning, Abdul Rehman, Frank Schroeder, Alan Coleman, Bulletin of the American Physical Society 65, 2020 (APS Mid-Atlantic Section 2020).

Llamas RM*, Guevara M*, Rorabaugh D, Taufer M, Vargas R (2020) Spatial gap-filling of ESA CCI satellite-derived soil moisture based on geostatistical techniques and multiple regression. Remote Sensing. 12(4),665. https://doi.org/10.3390/rs12040665

Guevara M*, Arroyo C, Brunsell N, Cruz CO, Domke G, Equihua J, Etchevers J, Hayes D, Hengl T, Ibelles A, Johnson K, de Jong B, Libohova Z, Llamas R*, Nave L, Ornelas JL, Paz F, Ressl R, Schwartz A, Victoria A, Wills S, Vargas R (2020) Soil organic carbon across Mexico and the conterminous United States. Global Biogeochemical Cycles. 34(3):e2019GB006219 https://doi.org/10.1029/2019GB006219

Alexopoulos, K.; Vlachos, D. G., Surface chemistry dictates stability and oxidation state of supported single metal catalyst atoms. Chem. Sci. 2020, 11 (6), 1469-1477.

Bhattacharjee, H.; Vlachos, D. G., Thermochemical Data Fusion Using Graph Representation Learning. J. Chem Inf. Model. 2020, 60 (10), 4673-4683.

Chen, T. Y.; Baker-Fales, M.; Vlachos, D. G., Operation and Optimization of Microwave-Heated Continuous-Flow Microfluidics. Ind. Eng. Chem. Res. 2020, 59 (22), 10418-10427.

Desir, P.; Chen, T. Y.; Bracconi, M.; Saha, B.; Maestri, M.; Vlachos, D. G., Experiments and computations of microfluidic liquid-liquid flow patterns. React. Chem. Eng. 2020, 5 (1), 39-50.

Feng, J. C.; Lansford, J. L.; Katsoulakis, M. A.; Vlachos, D. G., Explainable and trustworthy artificial intelligence for correctable modeling in chemical sciences. Sci. Adv. 2020, 6 (42), 10.

Fu, J. Y.; Lym, J.; Zheng, W. Q.; Alexopoulos, K.; Mironenko, A. V.; Li, N.; Boscoboinik, J. A.; Su, D.; Weber, R. T.; Vlachos, D. G., C-O bond activation using ultralow loading of noble metal catalysts on moderately reducible oxides. Nat. Catal. 2020, 3 (5), 446-453.

Gould, N. S.; Li, S.; Cho, H. J.; Landfield, H.; Caratzoulas, S.; Vlachos, D.; Bai, P.; Xu, B. J., Understanding solvent effects on adsorption and protonation in porous catalysts. Nat. Commun. 2020, 11 (1), 13.

Goyal, H.; Mehdad, A.; Lobo, R. F.; Stefanidis, G. D.; Vlachos, D. G., Scaleup of a Single-Mode Microwave Reactor. Ind. Eng. Chem. Res. 2020, 59 (6), 2516-2523.

Goyal, H.; Vlachos, D. G., Multiscale modeling of microwave-heated multiphase systems. Chem. Eng. J. 2020, 397, 10.

Lansford, J. L.; Vlachos, D. G., Spectroscopic Probe Molecule Selection Using Quantum Theory, First-Principles Calculations, and Machine Learning. ACS Nano 2020, 14 (12), 17295-17307.

Lym, J.; Wittreich, G. R.; Vlachos, D. G., A Python Multiscale Thermochemistry Toolbox (pMuTT) for thermochemical and kinetic parameter estimation. Comput. Phys. Commun. 2020, 247, 13.

Rowland, C. A.; Lorzing, G. R.; Bhattacharjee, R.; Caratzoulas, S.; Yap, G. P. A.; Bloch, E. D., Design and synthesis of aryl-functionalized carbazole-based porous coordination cages. Chem. Commun. 2020, 56 (65), 9352-9355.

Su, Y. Q.; Zhang, L.; Wang, Y. F.; Liu, J. X.; Muravev, V.; Alexopoulos, K.; Filot, I. A. W.; Vlachos, D. G.; Hensen, E. J. M., Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics. npj Comput. Mater. 2020, 6 (1), 7.

Wang, Y. F.; Su, Y. Q.; Hensen, E. J. M.; Vlachos, D. G., Finite-Temperature Structures of Supported Subnanometer Catalysts Inferred via Statistical Learning and Genetic Algorithm-Based Optimization. ACS Nano 2020, 14 (10), 13995-14007.

2019 Publications

Safa, B.N., Peloquin, J.M., Natriello, J.R., Caplan, J.L., and Elliott, D.M. (2019). Helical fibrillar microstructure of tendon using serial block-face scanning electron microscopy and a mechanical model for interfibrillar load transfer. J R Soc Interface 16, 20190547. DOI: 10.1098/rsif.2019.0547

Chowdhury, S. C., R. Prosser, T. W. Sirk, and J. W. Gillespie, Jr., “Molecular Modeling of Silica-Epoxy Interphase with Monolayer Silane,” ASC 34th Technical Conference, Georgia Institute of Technology, Sept. 23-25, 2019.

Haque, G. Z. (Gama), M. A. Ali, D. J. O’Brien, and J. W. Gillespie, Jr., “Micromechanical Modeling of High Rate Punch Shear Behavior of Unidirectional Composites,” ASC 34th Technical Conference, Georgia Institute of Technology, Sept. 23-25, 2019.

Meyer, C. S., B. Z. Haque, D. J. O’Brien, and J. W. Gillespie. Jr., “Mesoscale and Continuum Models of Wave Propagation in a Woven Composite,” ASC 34th Technical Conference, Georgia Institute of Technology, Sept. 23-25, 2019.

Chowdhury, S. C. Wise, E. Ganesh, R. and Gillespie, J. (2018) “Effect of Surface Crack on the Mechanical Properties of Silica: A Molecular Dynamics Simulation Study.” Engineering Fracture Mechanics, 207, 99-108, doi.org/10.1016/j.engfracmech.2018.12.0215 (2019)

Bonyi, E., Meyer, C.S., Kioko, B., Adesina, O., Lansiquot, C., Onuk, Z., O’Brien, D., Haque, B.Z., Gillespie, Jr., J.W., Aslan, K., “Assessment and Quantification of Ballistic Impact Damage of a Single-Layer Woven Fabric Composite.” International Journal of Damage Mechanics, 28 (2), 249-269, https://doi.org/10.1177/1056789518758153 (2019)

Haque, B.Z., Molla, A., Ganesh, R.H., Tamrakar, S., Yen, C.F., O’Brien, D., Gillespie, Jr., J.W., “Stochastic micromechanical modeling of transverse punch shear damage behavior of unidirectional composites.”, Jornal of Composite Materials, 53, (9), 1197-1213, https://doi.org/10.1177/0021998318796174 (2019)

Kim, Y., Mieras, R. S., Cheng, Z., Anderson, D., Hsu, T.-J., Puleo, J. A., Cox, D. (2019) A numerical study of sheet flow driven by velocity and acceleration skewed near-breaking waves on a sandbar using SedWaveFoam, Coastal Engineering, 152, 103526.

Wang, D., T. Kukulka, B.G. Reichl, T. Hara, and I. Ginis, Wind-Wave Misalignment Effects on Langmuir Turbulence in Tropical Cyclones Conditions, J. Phys. Oceanogr., doi:10.1175/JPO-D-19-0093.1, 2019.

Cohen, J.H., A. Internicola, R.A. Mason, T. Kukulka, Observations and simulations of microplastic debris in a tide, wind, and freshwater-driven estuarine environment – the Delaware Bay, Environmental Science & Technology, doi:10.1021/acs.est.9b04814, 2019.

Kukulka, T., F. Veron, Lagrangian Investigation of Wave-driven Turbulence in the Ocean Surface Boundary Layer. J. Phys. Oceanogr., doi:10.1175/JPO-D-18-0081.1, 2019.

Warner D*, Bond-Lamberty B, Jian J, Stell E*, Vargas R (2019) Spatial predictions and associated uncertainty of annual soil respiration at the global scale. Global Biogeochemical Cycles.33(12):1733-1745. https://doi.org/10.1029/2019GB006264

Guevara M*and Vargas R. (2019) Downscaling satellite soil moisture using geomorphometry and machine learning. PlosONE. 14(9):e0219639. https://doi.org/10.1016/j.landurbplan.2019.103599

Vazquez-Lule A*, Colditz R, Herrera-Silveira J, Guevara M*, Rodriguez-Zuniga MT, Cruz I, Ressl R, Vargas R (2019) Greenness trends and carbon stocks of mangroves across Mexico. Environmental Research Letters. 14:075010 https://doi.org/10.1088/1748-9326/ab246e

Rorabaugh D, Guevara M*, Llamas R*, Kitson J, Vargas R, Taufer M (2019) SOMOSPIE: A modular SOil MOisture SPatial Inference Engine based on data driven decisions. eScience 1-10. 10.1109/eScience.2019.00008

Alexopoulos, K.; Wang, Y. F.; Vlachos, D., Computational operando spectroscopy and kinetics for single atom catalysis. Abstr. Pap. Am. Chem. Soc. 2019, 257, 1.

Alexopoulos, K.; Wang, Y. F.; Vlachos, D. G., First-Principles Kinetic and Spectroscopic Insights into Single-Atom Catalysis. ACS Catal. 2019, 9 (6), 5002-+.

Giles, S. A.; Yan, Y. S.; Vlachos, D. G., Effect of Substitutionally Doped Graphene on the Activity of Metal Nanoparticle Catalysts for the Hydrogen Oxidation Reaction. ACS Catal. 2019, 9 (2), 1129-1139.

Lym, J.; Gu, G. H.; Jung, Y.; Vlachos, D. G., Lattice Convolutional Neural Network Modeling of Adsorbate Coverage Effects. J. Phys. Chem. C 2019, 123 (31), 18951-18959.

Núñez, M.; Vlachos, D. G., Multiscale Modeling Combined with Active Learning for Microstructure Optimization of Bifunctional Catalysts. Ind. Eng. Chem. Res. 2019, 58 (15), 6146-6154.

Quiroz, N. R.; Norton, A. M.; Nguyen, H.; Vasileiadou, E.; Vlachos, D. G., Homogeneous Metal Salt Solutions for Biomass Upgrading and Other Select Organic Reactions. ACS Catal. 2019, 9 (11), 9923-9952.

Salavati-fard, T.; Vasiliadou, E. S.; Jenness, G. R.; Lobo, R. F.; Caratzoulas, S.; Doren, D. J., Lewis Acid Site and Hydrogen-Bond-Mediated Polarization Synergy in the Catalysis of Diels-Alder Cycloaddition by Band-Gap Transition-Metal Oxides. ACS Catal. 2019, 9 (1), 701-715.

Su, Y. Q.; Wang, Y. F.; Liu, J. X.; Filot, I. A. W.; Alexopoulos, K.; Zhang, L.; Muravev, V.; Zijlstra, B.; Vlachos, D. G.; Hensen, E. J. M., Theoretical Approach To Predict the Stability of Supported Single-Atom Catalysts. ACS Catal. 2019, 9 (4), 3289-+.

Wu, H. B.; Sutton, J. E.; Guo, W.; Vlachos, D. G., Volcano Curves for in Silico Prediction of Mono- and Bifunctional Catalysts: Application to Ammonia Decomposition. J. Phys. Chem. C 2019, 123 (44), 27097-27104.

2018 Publications

Tamrakar, S. Ganesh, R. Sockalingam, S. Haque, B. Z. and Gillespie, J. (2018) “Experimental Investigation of Strain Rate and Temperature Dependent Response of an Epoxy Resin Undergoing Large Deformation.” Journal of Dynamic Behavior of Materials, 4(1), 114-128. doi: https://doi.org/10.1007/s40870-018-0144-8 (2018)

Chowdhury, S.C., Wise, E., Elder, R., Sirk, T., Harman, D., Gillespie, Jr., J.W., (2018), “Molecular Dynamic Simulations of Fiber-Sizing Interphase” , ASC 33rd, Technical Conference, Seattle, Washington, Sept. 24-26, 2018, DOI: 10.11783/asc33/25917

Haque, B.Z., Ali, M, Ganesh, R., Tamrakar, S., Yen, C., O’Brien, D., Gillespie, Jr., J.W., (2018), “MICROMECHANICAL FINITE ELEMENT MODELING OF MICRO PUNCH SHEAR EXPERIMENTS ON UNIDIRECTIONAL COMPOSITES”, DOI: 10.12783/asc33/26124

Yeon, J, Chowdhury, S.C., Daksha, C., Gillespie, Jr., J.W., (2018), “ATOMISTIC SCALE SIMULATION FOR THE INTER-DIFFUSION OF EPON 828 AND JEFFAMINE”, DOI: 10.12783/asc33/25918

Chowdhury, S.C., Gillespie, Jr., J.W., “A Molecular Dynamics Study of the Effects of Hydrogen Bonds on Mechanical Properties of Kevlar Crystal”, Computational Materials Science, Volume 148, 286-300, https://doi.org/10.1016/j.commatsci.2018.02.055 (2018)

Meyer, C.S., Haque, B.Z., O’Brien, D., Getinet, N., Yu, J., Bonyi, E., Aslan, K., Gillespie, Jr., J.W., (2018), “Mesoscale Ballistic Damage Mechanics of a Single-Ply Woven Glass/Epoxy Composite.”, International Journal of Impact Engineering, DOI: https://doi.org/10.1016/j.ijimpeng.2017.11.005 (2018)

Kim, Y., Cheng, Z., Hsu, T.-J., & Chauchat, J. (2018). A numerical study of sheet flow under monochromatic nonbreaking waves using a free surface resolving Eulerian two-phase flow model. Journal of Geophysical Research: Oceans, 123, 4693–4719.

Cheng, Z., Chauchat, J., Hsu, T.-J., Calantoni, J. (2018) Eddy interaction model for turbulent suspension in Reynolds-averaged Euler–Lagrange simulations of steady sheet flow, Advances in Water Resources, 111, 435-451, doi:10.1016/j.advwatres.2017.11.019.

Cheng, Z., Hsu, T.-J., Chauchat, J. (2018) An Eulerian two-phase model for steady sheet flow using large-eddy simulation methodology, Advances in Water Resources, 111, 205-223, doi:10.1016/j.advwatres.2017.11.016.

Wang, D., T. Kukulka, B.G. Reichl, T. Hara, I. Ginis, and P.P. Sullivan, Interaction of Langmuir Turbulence and Inertial Currents in the Ocean Surface Boundary Layer under Tropical Cyclones, J. Phys. Oceanogr., doi:10.1175/JPO-D-17-0258.1, 2018.

Villarreal S*, Guevara M*, Alcaraz-Segura D, Brunsell NA, Hayes D, Loescher HW, Vargas R (2018) Ecosystem functional diversity and the representativeness of environmental networks across the conterminous United States. Agricultural and Forest Meteorology. 262:423-433. https://doi.org/10.1016/j.agrformet.2018.07.016

Guevara M*, Olmedo GF, Stell E*, Yigini Y, Agular Y, Arellano C, Arevalo G, Arroyo C, Bustamante N, Cruz-Gaistardo C, Hernandez J, Ibelles A, Mendoza F, Osorio R, Ramos I, Rey J, Rodriguez J, Roopnarine R, Rosales A, Rosales K, Schulz G, Spence A, Vasques G, Loayza V, Rivera R, Encina A, Bolivar A, Olivera C, Bunning S, Vargas RR, Vargas R (2018) No Silver Bullet for Digital Soil Mapping: Country-specific Soil Organic Carbon Estimates across Latin America. SOIL. 4:173-193. https://doi.org/10.5194/soil-4-173-2018

de Carvalho, T. P.; Catapan, R. C.; Oliveira, A. A. M.; Vlachos, D. G., Microkinetic Modeling and Reduced Rate Expression of the Water-Gas Shift Reaction on Nickel. Ind. Eng. Chem. Res. 2018, 57 (31), 10269-10280.

Gu, G. H.; Plechac, P.; Vlachos, D. G., Thermochemistry of gas-phase and surface species via LASSO-assisted subgraph selection. React. Chem. Eng. 2018, 3 (4), 14.

Josephson, T. R.; DeJaco, R. F.; Pahari, S.; Ren, L. M.; Guo, Q.; Tsapatsis, M.; Siepmann, J. I.; Vlachos, D. G.; Caratzoulas, S., Cooperative Catalysis by Surface Lewis Acid/Silanol for Selective Fructose Etherification on Sn-SPP Zeolite. ACS Catal. 2018, 8 (10), 9056-9065.

Koehle, M.; Zhang, Z. Q.; Goulas, K. A.; Caratzoulas, S.; Vlachos, D. G.; Lobo, R. F., Acylation of methylfuran with Bronsted and Lewis acid zeolites. Appl. Catal. A-Gen. 2018, 564, 90-101.

Vasiliadou, E. S.; Li, S.; Caratzoulas, S.; Lobo, R. F., Formaldehyde-isobutene Prins condensation over MFI-type zeolites. Catal. Sci. Technol. 2018, 8 (22), 5794-5806.

Wang, C.; Mironenko, A. V.; Raizada, A.; Chen, T. Q.; Mao, X. Y.; Padmanabhan, A.; Vlachos, D. G.; Gorte, R. J.; Vohs, J. M., Mechanistic Study of the Direct Hydrodeoxygenation of m-Cresol over WO_x-Decorated Pt/C Catalysts. ACS Catal. 2018, 8 (9), 7749-7759.

2017 Publications

Chowdhury S. C., Elder R. M., Sirk T. W., Adri C. T. van Duin, and J. W. Gillespie Jr., “Modeling of glycidoxypropyltrimethoxy silane compositions using molecular dynamics simulations”, Computational Materials Science, 2017, 140: 82-88. https://www.sciencedirect.com/science/article/pii/S092702561730455X

Chowdhury, S. C., and J. W. Gillespie., Jr., “Silica – silane coupling agent interphase properties using molecular dynamics simulations,” Journal of Materials Science, 2017, 52: 12981-12998. https://link.springer.com/article/10.1007/s10853-017-1412-z

Sanjib C. Chowdhury, Subramani Sockalingam, John W. Gillespie Jr., Molecular Dynamics Modeling of the Effect of Axial and Transverse Compression on the Residual Tensile Properties of Ballistic Fiber, Fibers 2017, 5(1), 7.
http://www.mdpi.com/2079-6439/5/1/7. https://doi.org/10.3390/fib5010007

Chowdhury, S. C., E. A. Wise, and J. W. Gillespie, Jr., “Modeling of glass fiber with surface cracks – A molecular dynamics simulation study,” American Society for Composites 32nd Technical Conference, October 22-25, 2017, West Lafayette, IN, USA. http://dx.doi.org/10.12783/asc2017/15310

Salavati-Fard, T.; Caratzoulas, S.; Lobo, R. F.; Doren, D. J., Catalysis of the Diels-Alder Reaction of Furan and Methyl Acrylate in Lewis Acidic Zeolites. ACS Catal. 2017, 7 (3), 2240-2246.

Salavati-fard, T.; Caratzoulas, S.; Doren, D. J., Solvent effects in acid-catalyzed dehydration of the Diels-Alder cycloadduct between 2,5-dimethylfuran and maleic anhydride. Chem. Phys. 2017, 485, 118-124.

Gu, G. H.; Schweitzer, B.; Michel, C.; Steinmann, S. N.; Sautet, P.; Vlachos, D. G., Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111). J. Phys. Chem. C 2017, 121 (39), 21510-21519.

Lansford, J. L.; Mironenko, A. V.; Vlachos, D. G., Scaling relationships and theory for vibrational frequencies of adsorbates on transition metal surfaces. Nat. Commun. 2017, 8, 9.

Miliordos, E.; Caratzoulas, S.; Vlachos, D. G., A periodic-DF’T study of retro-aldol fragmentation of fuctose on MoO₃. Appl. Catal. A-Gen. 2017, 530, 75-82.

Patet, R. E.; Caratzoulas, S.; Vlachos, D. G., Tandem Aromatization of Oxygenated Furans by Framework Zinc In Zeolites. A Computational Study. J. Phys. Chem. C 2017, 121 (40), 22178-22186.

Josephson, T. R.; Brand, S. K.; Caratzoulas, S.; Vlachos, D. G., 1,2-H- versus 1,2-C-Shift on Sn-Silsesquioxanes. ACS Catal. 2017, 7 (1), 25-33.

Li, S.; Josephson, T.; Vlachos, D. G.; Caratzoulas, S., The origin of selectivity in the conversion of glucose to fructose and mannose in Sn-BEA and Na-exchanged Sn-BEA zeolites. J. Catal. 2017, 355, 11-16.

Zheng, W. Q.; Wang, L.; Deng, F.; Giles, S. A.; Prasad, A. K.; Advani, S. G.; Yan, Y. S.; Vlachos, D. G., Durable and self-hydrating tungsten carbide-based composite polymer electrolyte membrane fuel cells. Nat. Commun. 2017, 8, 8.

Wan, W. M.; Jenness, G. R.; Xiong, K.; Vlachos, D. G.; Chen, J. G. G., Ring-Opening Reaction of Furfural and Tetrahydrofurfuryl Alcohol on Hydrogen-Predosed Iridium(111) and Cobalt/Iridium(111) Surfaces. ChemCatChem 2017, 9 (9), 1701-1707.

Dutta, S.; Bohre, A.; Zheng, W. Q.; Jenness, G. R.; Núñez, M.; Saha, B.; Vlachos, D. G., Solventless C-C Coupling of Low Carbon Furanics to High Carbon Fuel Precursors Using an Improved Graphene Oxide Carbocatalyst. ACS Catal. 2017, 7 (6), 3905-3915.

Josephson, T. R.; Jenness, G. R.; Vlachos, D. G.; Caratzoulas, S., Distribution of open sites in Sn-Beta zeolite. Microporous Mesoporous Mat. 2017, 245, 45-50.

Patet, R. E.; Fan, W.; Vlachos, D. G.; Caratzoulas, S., Tandem Diels-Alder Reaction of Dimethylfuran and Ethylene and Dehydration to para-Xylene Catalyzed by Zeotypic Lewis Acids. ChemCatChem 2017, 9 (13), 2523-2535.

Gilkey, M. J.; Mironenko, A. V.; Vlachos, D. G.; Xu, B. J., Adipic Acid Production via Metal-Free Selective Hydrogenolysis of Biomass-Derived Tetrahydrofuran-2,5-Dicarboxylic Acid. ACS Catal. 2017, 7 (10), 6619-6634.

2016 Publications

Chowdhury, S. C., B. Z. (Gama) Haque, J. W. Gillespie., Jr., “Molecular Dynamics Simulations of the Structure and Mechanical Properties of Silica Glass using ReaxFF,” Journal of Materials Science, 2016, 51 (22), pp. 10139-10159, 2016. https://link.springer.com/article/10.1007/s10853-016-0242-8

Bazle Z. (Gama) Haque, Sanjib C. Chowdhury, John W.Gillespie Jr., Molecular simulations of stress wave propagation and perforation of graphene sheets under transverse impact. Carbon, Volume 102, June 2016, Pages 126-140. https://www.sciencedirect.com/science/article/pii/S0008622316301269

Wu, G., Shi, F., Kirby, J. T., Mieras, R., Liang, B., Li, H. and Shi, J., 2016, “A pre-storage, subgrid model for simulating flooding and draining processes in salt marshes”, Coastal Engineering, 108, 65-78, doi: 10.1016/j.coastaleng.2015.11.008.

Derakhti, M. and Kirby, J. T., 2016, “Breaking-onset, energy and momentum flux in unsteady focused wave packets”, Journal of Fluid Mechanics, 790, 553-581, doi: 10.1017/jfm.2016.17.

Orzech, M., Shi, F., Veeramony, J., Bateman, S., Calantoni, J. and Kirby, J. T., 2016, “Incorporating floating surface objects into a fully dispersive surface wave model”, Ocean Modelling, 102, 14-26, doi: 10.1016/j.ocemod.2016.04.007.

Ma, G., Farahani, A. A., Kirby, J. T. and Shi, F., 2016, “Modeling wave-structure interactions by an immersed boundary method in a sigma-coordinate model”, Ocean Engineering, 125, 238-247, doi: 10.1016/j.oceaneng.2016.08.027.

Derakhti, M., Kirby, J. T., Shi, F. and Ma, G., 2016, “NHWAVE: Consistent boundary conditions and turbulence modeling”, Ocean Modelling, 106, 121-130, doi: 10.1016/j.ocemod.2016.09.002.

Kirby, J. T., Shi, F., Nicolsky, D. and Misra, S., 2016, “The 27 April 1975 Kitimat, British Columbia submarine landslide tsunami: A comparison of modeling approaches”, Landslides, doi: 10.1007/s10346-016-0682-x.

Shi, F., Chickadel, C., Hsu, T.-J., Kirby, J. T., Farquharson, G. and Ma, G., 2016, “High-resolution non-hydrostatic modeling of frontal features in the mouth of the Columbia River”, Estuaries and Coasts, doi: 10.1007/s12237-016-0132-y.

Derakhti, M., Kirby, J. T., Shi, F. and Ma, G., 2016, “Wave breaking in the surf zone and deep water in a non-hydrostatic RANS model. Part 1: Organized wave motions”, Ocean Modelling, doi: 10.1016/j.ocemod.2016.09.001.

Derakhti, M., Kirby, J. T., Shi, F. and Ma, G., 2016, “Wave breaking in the surf zone and deep water in a non-hydrostatic RANS model. Part 2: Turbulence and mean circulation”, Ocean Modelling, doi:10.1016/j.ocemod.2016.09.011.

Haulsee*, D.E., Fox, D.A., Breece*, M.W., Brown, L.M., Kneebone, J., Skomal, G.B. and Oliver, M.J., 2016. Social Network Analysis Reveals Potential Fission-Fusion Behavior in a Shark. Scientific Reports, 6. doi: 10.1038/srep34087

Cimino*, M.A., Lynch, H.J., Saba, V.S. and Oliver, M.J., 2016. Projected asymmetric response of Adélie penguins to Antarctic climate change. Scientific Reports, 6. doi: 10.1038/srep28785

Breece, M. W., Fox, D. A., Dunton, K. J., Frisk, M. G., Jordaan, A., Oliver, M. J. (2016), Dynamic seascapes predict the marine occurrence of an endangered species: Atlantic Sturgeon Acipenser oxyrinchus oxyrinchus. Methods in Ecology and Evolution. doi: 10.1111/2041-210X.12532

S. K. Brand, T. R. Josephson, J. A. Labinger, S. Caratzoulas, D. G. Vlachos and M. E. Davis, Methyl-ligated tin silsesquioxane catalyzed reactions of glucose, J. Catal. 341, 62-71 (2016). 10.1016/j.jcat.2016.06.013

J. Luo, H. Yun, A. V. Mironenko, K. Goulas, J. D. Lee, M. Monai, C. Wang, V. Vorotnikov, C. B. Murray, D. G. Vlachos, P. Fornasiero and R. J. Gorte, Mechanisms for High Selectivity in the Hydrodeoxygenation of 5-Hydroxymethylfurfural over PtCo Nanocrystals, ACS Catal. 6 (7), 4095-4104 (2016). 10.1021/acscatal.6b00750

A. V. Mironenko and D. G. Vlachos, Conjugation-Driven “Reverse Mars-van Krevelen”-Type Radical Mechanism for Low-Temperature C-O Bond Activation, J. Am. Chem. Soc. 138 (26), 8104-8113 (2016). 10.1021/jacs.6b02871

C. P. O’Brien, G. R. Jenness, H. Dong, D. G. Vlachos and I. C. Lee, Deactivation of Pt/Al2O3 during propane oxidation at low temperatures: Kinetic regimes and platinum oxide formation, J. Catal. 337, 122-132 (2016). 10.1016/j.jcat.2016.02.012

C. L. Williams, K. P. Vinter, R. E. Patet, C. C. Chang, N. Nikbin, S. T. Feng, M. R. Wiatrowski, S. Caratzoulas, W. Fan, D. G. Vlachos and P. J. Dauenhauer, Inhibition of Xylene Isomerization in the Production of Renewable Aromatic Chemicals from Biomass-Derived Furans, ACS Catal. 6 (3), 2076-2088 (2016). 10.1021/acscatal.5b02329

Z. B. Zhuang, S. A. Giles, J. Zheng, G. R. Jenness, S. Caratzoulas, D. G. Vlachos and Y. S. Yan, Nickel supported on nitrogen-doped carbon nanotubes as hydrogen oxidation reaction catalyst in alkaline electrolyte, Nat. Commun. 7, 8 (2016). 10.1038/ncomms10141

S. K. Green, R. E. Patet, N. Nikbin, C. L. Williams, C. C. Chang, J. Y. Yu, R. J. Gorte, S. Caratzoulas, W. Fan, D. G. Vlachos and P. J. Dauenhauer, Diels-Alder cycloaddition of 2-methylfuran and ethylene for renewable toluene, Appl. Catal. B-Environ. 180, 487-496 (2016). 10.1016/j.apcatb.2015.06.044

2015 Publications

W. Guo and D. G. Vlachos, Patched bimetallic surfaces are active catalysts for ammonia decomposition, Nat. Commun. 6, Article number 8619 (2015). 10.1038/ncomms9619

S. G. Wang, V. Vorotnikov and D. G. Vlachos, Coverage-Induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111), ACS Catal. 5 (1), 104-112 (2015). 10.1021/cs5015145

V. Vorotnikov and D. G. Vlachos, Group Additivity and Modified Linear Scaling Relations for Estimating Surface Thermochemistry on Transition Metal Surfaces: Application to Furanics, J. Phys. Chem. C 119 (19), 10417-10426 (2015). 10.1021/acs.jpcc.5b01696

R. E. Patet, N. Nikbin, C. L. Williams, S. K. Green, C.-C. Chang, W. Fan, S. Caratzoulas, P. J. Dauenhauer and D. G. Vlachos, Kinetic Regime Change in the Tandem Dehydrative Aromatization of Furan Diels–Alder Products, ACS Catal. 5 (4), 2367-2375 (2015). 10.1021/cs5020783

A. V. Mironenko, M. J. Gilkey, P. Panagiotopoulou, G. Facas, D. G. Vlachos and B. Xu, Ring Activation of Furanic Compounds on Ruthenium-Based Catalysts, J. Phys. Chem. C 119 (11), 6075-6085 (2015). 10.1021/jp512649b

G. R. Jenness and D. G. Vlachos, DFT Study of the Conversion of Furfuryl Alcohol to 2-Methylfuran on RuO2 (110), J. Phys. Chem. C 119 (11), 5938-5945 (2015). 10.1021/jp5109015

M. J. Gilkey, P. Panagiotopoulou, A. V. Mironenko, G. R. Jenness, D. G. Vlachos and B. Xu, Mechanistic Insights into Metal Lewis Acid-Mediated Catalytic Transfer Hydrogenation of Furfural to 2-Methylfuran, ACS Catal. 5 (7), 3988–3994 (2015). 10.1021/acscatal.5b00586</a >

J. R. Christianson, S. Caratzoulas and D. G. Vlachos, Computational Insight into the Effect of Sn-Beta Na Exchange and Solvent on Glucose Isomerization and Epimerization, ACS Catal. 5 (9), 5256-5263 (2015). 10.1021/acscatal.5b0125

Shi, F., Vittori, G. and Kirby, J. T., 2015, “Concurrent correction method for modeling morphological response to dredging an offshore sandpit”, Coastal Engineering, 97, 1-10, doi:10.1016/j.coastaleng.2014.12.008

Grilli, S. T., O’Reilly, C., Harris, J. C., Tajalli Bakhsh, T., Tehranirad, B., Banihashemi, S., Kirby, J. T., Baxter, C. D. P., Eggeling, T., Ma, G. and Shi, F., 2015, “Modeling of SMF tsunami hazard along the upper U. S. East Coast: Detailed impact around Ocean City, MD”, Nat. Hazards, 76, 705-746, doi:10.1007/s11069-014-1522-8

Ma, G., Kirby, J. T., Hsu, T.-J. and Shi, F., 2015, “A two-layer granular landslide model for tsunami wave generation: Theory and computation”, Ocean Modelling, 93, 40-55, doi:10.1016/j.ocemod.2015.07.012

Tehranirad, B., Harris, J. C., Grilli, A. R., Grilli, S. T., Abadie, S., Kirby, J. T. and Shi, F., 2015, “Far-field tsunami hazard on the western European and US east coast from a large scale flank collapse of the Cumbre Vieja volcano, La Palma”, Pure and Applied Geophysics, 172, 3589-3616, doi:10.1007/s00024-015-1135-5

Shi, J., Shi, F., Kirby, J. T., Ma, G.. Wu, G., Tong, C. and Zheng, J., 2015, “Pressure decimation and interpolation (PDI) method for a baroclinic non-hydrostatic model”, Ocean Modelling, 96, 265-279, doi:10.1016/j.ocemod.2015.09.010

S. C. Chowdhury, J. Staniszewski, E. M. Martz, R. H. Ganesh, S. Sockalingam, B. Z. (Gama) Haque, T. A. Bogetti, and J. W. Gillespie Jr., “A Computational Approach for Linking Molecular Dynamics To Finite Element Simulation of Polymer Chains in Polyethylene Fibers”, Proceedings of the American Society for Composites 30th Technical Conference, September 28-30, 2015, MSU, East Lansing, MI, USA. http://www.dpi-proceedings.com/index.php/ASC30/article/view/1480

S. C. Chowdhury, G. R. Swenson, Bazle Z. (Gama) Haque and John W. Gillespie Jr., “Molecular Dynamics Simulations of Single-Walled Carbon Nanotube Bundle under Mechanical Loading”, FEATURE ARTICLE, SAMPE Journal, Vol. 51(3), pp. 40-48, May/June 2015. https://www.researchgate.net/profile/Sanjib_Chowdhury3/publication/287396022_Molecular_Dynamics_Simulations_of_Singe-walled_Carbon_Nanotube_Bundle_under_Mechanical_Loading/links/56b89e6a08ae5ad3605f44cc.pdf

Brown, Nerissa C. and Stice, J. Han and White, Roger, Mobile Communication and Local Information Flow: Evidence from Distracted Driving Laws (February 16, 2015). Journal of Accounting Research, Forthcoming. Available at SSRN: http://ssrn.com/abstract=2410372 or “http://dx.doi.org/10.2139/ssrn.2410372

Fu, Weixuan, Jack CM Dekkers, William R. Lee, and Behnam Abasht. “Linkage disequilibrium in crossbred and pure line chickens.” Genetics Selection Evolution 47, no. 1 (2015): 11.

Zhou, Nan, William R. Lee, and Behnam Abasht. “Messenger RNA sequencing and pathway analysis provide novel insights into the biological basis of chickens’ feed efficiency.” BMC genomics 16.1 (2015): 195.

Rabe, T., Kukulka, T., I. Ginis, T. Hara, B. Reichl, E. D’Asaro, R. Harcourt, P. P. Sullivan, Langmuir turbulence under Hurricane Gustav (2008), J. Phys. Oceanogr., 45(3), 657–677, 2015. [pdf]

Sha, J., Young-Heon, J., Oliver, M. J., Kohut, J. T., Shatley, M., Liu, W. T., Yan, X. H. 2015. A case study of large phytoplankton blooms off the New Jersey coast with multi-sensor observations. Continental Shelf Research. doi:10.1016/j.csr.2015.07.006.

2014 Publications

Chen, J.-L., Shi, F., Hsu, T. J. and Kirby, J. T., 2014, “NearCoM-TVD – a quasi-3D nearshore circulation and sediment transport model”, Coastal Engineering, 91, 200-212, doi:10.1016/j.coastaleng.2014.06.002

Tappin, D. R., Grilli, S. T., Harris, J. C., Geller, R. J., Masterlark, T., Kirby, J. T., Shi, F., Ma, G., Thingbaijam, K. K. S. and Mai, P. M., 2014, “Did a submarine landslide contribute to the 2011 Tohoku tsunami?”, Marine Geology, 357, 344-361, doi:10.1016/j.margeo.2014.09.043

Derakhti, M. and Kirby, J. T., 2014, “Bubble entrainment and liquid-bubble interaction under unsteady breaking waves”, Journal of Fluid Mechanics, 761, 464-506, doi:10.1017/jfm.2014.637

Morteza Derakhti and James T. Kirby (2014). Bubble entrainment and liquid–bubble interaction under unsteady breaking waves. Journal of Fluid Mechanics, 761, pp 464-506 doi:10.1017/jfm.2014.637

Xie Shengbai, and Archer Cristina (2014), Self-similarity and turbulence characteristics of wind turbine wakes via large-eddy simulation, Wind Energ., doi: 10.1002/we.1792

Zhou, Z., J. Sangermano, T.-J. Hsu, and F. C. K. Ting (2014), A numerical investigation of wave-breaking induced turbulent coherent structure under a solitary wave, J. Geophys. Res. Oceans, 119, doi:10.1002/2014JC009854.

Severin T., Conan P., Durrieu de Madron X., Houpert L, Oliver M. J., Oriol L., Caparros J., Ghiglione J. F., Pujo-Pay M. 2014. Impact of open-ocean convection on nutrients, phytoplankton biomass and activity. Deep-Sea Research I. doi: 10.1016/j.dsr.2014.07.015

2014 Presentations

Oliver, M. J., Fox, D. A., Kohut, J. Manedrson, J. Irwin, A. (2014) A Satellite Driven Dynamic Biome Product to Assist in Fisheries Management and Marine Spatial Planning. Annual Meeting of the Mid-Atlantic Chapter of the American Fisheries Society. Lewes, Delaware.

Breece, M. W., Fox, D. A., Dunton, K., Oliver, M. (2014) Identifying Marine Habitat Preferences for Atlantic Sturgeon Using Auvs, Satellites, and Telemetry. 144th National American Fisheries Society. Quebec City, Canada.

Breece, M. W., Fox, D. A., Dunton, K., Oliver, M. Identifying Marine Habitat Preferences for Atlantic Sturgeon Using Auvs, Satellites, and Telemetry. Annual Meeting of the Mid-Atlantic Chapter of the American Fisheries Society. Lewes, Delaware.

Breece*, M. W., Haulsee*, D. E., Fox, D, A, Oliver, M. J. (2014) Integration of Satellite, glider and biotelemetry observations to protect endangered. NASA Biodiversity and Ecological Forecasting Team Meeting, Silver Spring, MD.

Breece*, M. W., Oliver, M. J., Dunton, K. J., Fox, D. A. (2014) Using Satellites and AUVS in and Integrated Ocean Observatory to Identify Atlantic Sturgeon Habitat. Ocean Sciences Meeting, Honolulu, HI.

2013 Publications

Kirby, J. T., Shi, F., Tehranirad, B., Harris, J. C. and Grilli, S. T., 2013, “Dispersive tsunami waves in the ocean: model equations and sensitivity to dispersion and Coriolis effects”, Ocean Modelling, 62, 39-55. (pdf).

Archer, C. L., S. Mirzaeisefat, and S. Lee (2013), Quantifying the sensitivity of wind farm performance to array layout options using large-eddy simulation, Geophys. Res. Lett., 40, 4963–4970, doi:10.1002/grl.50911.

Kukulka, T., A.J. Plueddemann, P. P. Sullivan, Inhibited upper ocean restratification in nonequilibrium swell conditions, Geophys. Res. Lett., 40, doi:10.1002/grl.50708, 2013. [pdf]

Oliver, M. J., Breece*, M. W., Fox, D. A., Haulsee*, D., Kohut, J. T., Manderson, J., Savoy, T. 2013. Shrinking the Haystack: Using an AUV in an Integrated Ocean Observatory to Map Atlantic Sturgeon in the Coastal Ocean. Fisheries, doi:10.1080/03632415.2013.782861

Voynova*, Y. G., Oliver, M. J., Sharp, J. H. 2013. Wind to Zooplankton: Ecosystem-wide Influence of Seasonal Wind-Driven Upwelling in and around the Delaware Bay. Journal of Geophysical Research. doi: 10.1002/2013JC008793

Chowdhury, S. C., Haque, B. Z., Gillespie, J. W., Chantawansri, T. L., Rosch, T., & Karkkainen, R. L. (2013). Molecular simulations of silica surface in presence of water. In 28th Annual Technical Conference of the American Society for Composites 2013, ASC 2013 (Vol. 2, pp. 1665-1676). https://miami.pure.elsevier.com/en/publications/molecular-simulations-of-silica-surface-in-presence-of-water

2013 Presentations

Breece*, M. W., M. J. Oliver, K. J. Dunton, and D. A. Fox. (2013) Testing Atlantic sturgeon spring habitat selection with an autonomous underwater vehicle. Annual meeting of the Mid-Atlantic Chapter of the American Fisheries Society, Tuckerton, NJ.

Breece*, M. W., M. J. Oliver, K. J. Dunton, and D. A. Fox. (2013) Dynamic environments, dynamic sampling: using gliders, satellites and transmitters to determine Atlantic sturgeon habitat selection in the mid-Atlantic Bight. 7th International Symposium on Sturgeon. Naniamo, Canada, BC.

Breece*, M. W., Haulsee*, D. E., Fox, D, A, Oliver, M. J. (2013) Testing Habitat Associations of Atlantic Sturgeon Using Remote Sensing and Acoustic Biotelemetry NASA Biodiversity and Ecological Forecasting Team Meeting, April 23-25, 2013, Arlington, VA.

2012 Publications

Kukulka, T., K. Brunner, Passive buoyant tracers in the ocean surface boundary layer: I. Influence of equilibrium wind-waves on vertical distributions (accepted in J. Geophys. Res.) [pdf]

Mutryn F.M., E.M. Brannick, W. Fu, W.R. Lee, B. Abasht. Characterization of a novel chicken muscle disorder through differential gene expression and pathway analysis using RNA-sequencing. BMC Genomics. [In Press]