Molecular-dynamics simulation of aqueous mixtures: Methanol, acetone, and ammonia
โ Scribed by Ferrario, Mauro; Haughney, Michael; McDonald, Ian R.; Klein, Michael L.
- Book ID
- 118231826
- Publisher
- American Institute of Physics
- Year
- 1990
- Tongue
- English
- Weight
- 1001 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.458652
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๐ SIMILAR VOLUMES
Molecular dynamics simulations have been performed for 8 methanol-water solutions using rigid and flexible potential models. The heat capacity, the radial distribution fbnctions and potential mean force obtained by MD simulations were compared to previous simuhuions and experimental results. Special
## Abstract A polarizable model for simulation of liquid methanol, compatible with the COS/G2 water model, has been developed using the ChargeโonโSpring (COS) technique. The model consists of three point charges, with one polarizable center on the oxygen atom. The LennardโJones parameters on the ox