A comparison of potential functions for molecular dynamic simulation of methane sorption in the silicalite
In order to make the best choice, two types of a force field have been studied to access a possibility of application of one of them to simulation of adsorption and transport processes in the silicalite (synthetic zeolite)-methane system. To accomplish this, the molecular dynamic technique implement...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Peter the Great St.Petersburg Polytechnic University
2021-09-01
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| Series: | St. Petersburg Polytechnical University Journal: Physics and Mathematics |
| Subjects: | |
| Online Access: | https://physmath.spbstu.ru/article/2021.53.06/ |