Molecular simulation study of water–methanol mixtures in activated carbon pores
✍ Scribed by Shevade, Abhijit V.; Jiang, Shaoyi; Gubbins, Keith E.
- Book ID
- 121676209
- Publisher
- American Institute of Physics
- Year
- 2000
- Tongue
- English
- Weight
- 291 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0021-9606
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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 Charge‐on‐Spring (COS) technique. The model consists of three point charges, with one polarizable center on the oxygen atom. The Lennard–Jones parameters on the ox