Simulation and Software Development to Understand Interactions of Guest Molecules inPorous Materials
The effect of inclusion of explicit polarization is investigated through several theoret- ical studies of crystalline porous materials herein. In addition to the use of Monte Carlo simulation for such studies, a robust molecular dynamics software is presented which is suitable for analyzing time dep...
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| Format: | Others |
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Scholar Commons
2019
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| Online Access: | https://scholarcommons.usf.edu/etd/7788 https://scholarcommons.usf.edu/cgi/viewcontent.cgi?article=8985&context=etd |