Numerical Methods for Molecular and Mesoscopic Systems | AIChE

Numerical Methods for Molecular and Mesoscopic Systems


Cordova-Figueroa, U. M., University of Puerto Rico at Mayagüez


Armaou, A., Pennsylvania State University
Keffer, D. J., University of Tennessee, Knoxville

This session will address advances in numerical simulation methods for molecular- and mesoscopic-scale modeling of complex systems. Numerical methods of interest span a broad spectrum and include stochastic simulation methods such as kinetic Monte Carlo and Brownian dynamics, methods for analysis of rare-event dynamics, coarse time-stepper-based methods for nonlinear analysis of dynamical systems such as coarse molecular dynamics, methods for statistical analysis of microscopic simulations, dissipative particle dynamics, lattice Boltzmann, and optimization methods.



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