Molecular-dynamics simulation of liquid methanol
✍ Scribed by Haughney, Michael.; Ferrario, Mauro.; McDonald, Ian R.
- Book ID
- 115461619
- Publisher
- American Chemical Society
- Year
- 1987
- Tongue
- English
- Weight
- 807 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0022-3654
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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 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
A molecular dynamlcs simulation of CHCI 3 is reported using a 5 x 5 Lennard-Jones atom-atom potential with partial charges at each atomic site. Thermodynamic and spectral properties have been computed for direct comparison with a range of experimental measurements. In general the agreement is good,