A molecular dynamics study of liquid methanol with a flexible six-site model
✍ Scribed by E. Hawlicka; G. Pálinkás; K. Heinzinger
- Book ID
- 107734589
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 371 KB
- Volume
- 154
- Category
- Article
- ISSN
- 0009-2614
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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
In this exploratory study, the methods of molecular dynamics and Brownian dynamics have been used to investigate the dynamics of ring formation in a simple, idealised, flexible molecule. Particular attention has been paid to the formation and persistence of the bond responsible for ring closure. The