Molecular dynamics simulations of the properties of water-methanol mixtures. Effects of force fields
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the all-atom force field model for methanol. Our principal focus i...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Institute for Condensed Matter Physics
2019-03-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.5488/CMP.22.13602 |