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Interfacial Structure, Thermodynamics, and Electrostatics of Aqueous Methanol Solutions via Molecular Dynamics Simulations Using Charge Equilibration Models
We present results from molecular dynamics simulations of methanol-water solutions using charge equilibration force fields to explicitly account for non-additive electronic interaction contributions to the potential energy. We study solutions across the concentration range from 0.1 to 0.9 methanol m...
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| Auteurs principaux: | , , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2009
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4214159/ https://ncbi.nlm.nih.gov/pubmed/19569724 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp900446f |
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