Liquid−Vapor Interface of Methanol−Water Mixtures: A Molecular Dynamics Study
✍ Scribed by Chang, Tsun-Mei; Dang, Liem X.
- Book ID
- 111897380
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 124 KB
- Volume
- 109
- 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
In this paper, we focus on the microscopic structure of the liquid-vapor interface and the effect of impurities such as surfactants or electrolytes in the aqueous solution on interfacial properties. We perform molecular dynamics (MD) simulations of a simple planar interface system and a bubble syste