Hierarchical Stochastic Algorithms for Materials Engineering

Project Overview

The central theme of the research is development of a mathematical and computational framework that enables rational control and design of materials forming by self-assembly processes. The spontaneous character of self-assembly gives great promise for easy and cheap scale-up of devices for commercial use. However, it has eluded researchers how to reproducibly control and design such systems, a difficulty stemming from their inherent stochasticity and emergent behavior. The proposed framework is based on novel mathematical and computational tools that enable, for the first time, modeling of stochastic processes with sufficient accuracy over realistic length and time scales and systematic derivation of coarse-grained approximations used in simulations and control of self-assembly. The project is a collaboration between mathematicians at University of Tennessee, Knoxville and University of Massachusetts, Amherst and chemical engineers at University of Delaware. The project is funded by National Science Foundation under the CDI initiative for the period Sep 2008 – Sep 2012.

This project was funded by NSF-CMMI under the CDI initiattive for the period:

Sep 2008 – Aug 2013

M.A. Katsoulakis and P. Plechac organized a minisymposium at
SIAM Mathematical Aspects of Materials Science
Jun 9 – 12, 2013, Philadelphia
Minisymposium:
Analysis and computations for non-equilibrium molecular systems. 
Organizers: Markos A. Katsoulakis, Petr Plechac
Minisymposium program and speakers:
Jun 9 5-7pm Part I in Concerto B
Jun 12 5-7pm Part II in Concerto B

M.A. Katsoulakis and P. Plechac organized a minisymposium at
SIAM Computer Science and Engineering
Feb 25 – Mar 1, 2013, Boston
Minisymposium:
KMC for molecular systems: accelerated and scalable algorithms 
Minisymposium program and speakers:
Feb 25 4:30-6:00pm Part I in Grand Ballroom B
Feb 26 9:30-11:30am Part II in Grand Ballroom B

M.A. Katsoulakis, P. Plechac and R. Tempone organized a minisymposium at ICIAM 2011: Multiscale Approximations of Kinetic Monte Carlo Simulations,
July 18-22, Vancouver, Canada.
Minisymposium program and speakers:
July 20 Part I: 3:00 PM – 5:00 PM Room: 219
July 21 Part II: 10:00 AM – 12:00 PM Room: 219
July 21 Part III: 3:00 PM – 5:00 PM Room: 219

M. A. Katsoulakis, A. Stuart and D. G. Vlachos organized a workshopCoarse-graining of many-body systems: analysis, computations and applications,
at Archimedes Center for Modeling, Analysis & Computation
June 27 – July 1 2011, Heraklion Crete.