Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials

Monte Carlo (MC) simulations are commonly used to obtain adsorption properties of gas molecules inside porous materials. In this work, we discuss various optimization strategies that lead to faster MC simulations with CO 2 gas molecules inside host zeolite structures used as a test system. The reciprocal space contribution of the gas-gas Ewald summation and both the direct and the reciprocal gas-host potential energy interactions are stored inside energy grids to reduce the wall time in the MC simulations. Additional speedup can be obtained by selectively calling the routine that computes the gas-gas Ewald summation, which does not impact the accuracy of the zeolites adsorption characteristics. We utilize two-level density-biased sampling technique in the grand canonical Monte Carlo (GCMC) algorithm to restrict CO 2 insertion moves into low-energy regions within the zeolite materials to accelerate convergence. Finally, we make use of the graphics processing units (GPUs) hardware to conduct multiple MC simulations in parallel via judiciously mapping the GPU threads to available workload. As a result, we can obtain a CO 2 adsorption isotherm curve with 14 pressure values (up to 10 atm) for a zeolite structure within a minute of total compute wall time. © 2012 American Chemical Society.

Published in:
Journal of Chemical Theory and Computation, 8, 7, 2336-2343
Times Cited: 0
Kim, Jihan Smit, Berend

 Record created 2014-08-14, last modified 2018-09-13

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