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Rice University method gives accurate picture of gas storage by microscopic cages
Date:11/11/2013

se were plugged into large-scale Monte Carlo simulations to predict how much of each gas each porous zeolite could adsorb.

"Because we combined two methods, each appropriate for a different length scale, we were able to predict the maximum capacity of these materials with high accuracy while maintaining reasonable computational time," Shahsavari said.

The method may seem simple, but calculating integrative forces between thousands of gas molecules and each ZIF was not. It took the combined power of Rice's DAVinCI and SUGAR supercomputers to find results for all the variations. Even so, calculations for a single data point one molecule, one zeolite, one temperature often took 96 processing cores three days to complete.

Shahsavari said the method should also be good for analyzing the potential for zeolites as membranes to separate gases. "It can work not only for single molecules, but also gas mixtures," he said. "This provides a good computational framework so one can do rapid screening for the desired properties."


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Contact: David Ruth
david@rice.edu
713-348-6327
Rice University
Source:Eurekalert

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