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Thermodynamic and Structural Properties of Methanol-Water Solutions Using Non-Additive Interaction Models
We study bulk structural and thermodynamic properties of methanol-water solutions via molecular dynamics simulations using novel interaction potentials based on the charge equilibration (fluctuating charge) formalism to explicitly account for molecular polarization at the atomic level. The study use...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2008
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4212651/ https://ncbi.nlm.nih.gov/pubmed/18074339 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.20877 |
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