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
Thermodynamic and structural properties of methanol-water mixtures: experiment, theory, and molecular simulation
โ Scribed by Carolyn A. Koh; Hideki Tanaka; John M. Walsh; Keith E. Gubbins; John A. Zollweg
- Book ID
- 107995724
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 686 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0378-3812
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## 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
## Abstract We study bulk structural and thermodynamic properties of methanolโwater 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.