Multiple Time-Scale Modeling in Molecular Simulation

Abrams, C. F., Drexel University
Coppens, M. O., Rensselaer Polytechnic Institute

Many problems of chemical engineering interest are governed by characteristic time-scales that differ by several orders of magnitude. Often it is practically impossible to run molecular simulations for durations that resolve the largest significant time scales, while advancing through time using the smallest time step. A gamut of multi-scale methods combines different simulation techniques and coarse-graining methods to on the one hand resolve the finest scales and provide the necessary microscopic details, yet on the other hand enable to reach the long time scales needed to simulate the full phenomenon at the macroscopic scales relevant for analysis and design purposes. Papers are solicited on novel and extended multi-scale modeling methods, and applications in chemical and biological engineering.



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