Properties of Free Surface of Water−Methanol Mixtures. Analysis of the Truly Interfacial Molecular Layer in Computer Simulation
✍ Scribed by Pártay, Lívia B.; Jedlovszky, Pál; Vincze, Árpád; Horvai, George
- Book ID
- 126939003
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 488 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0022-3654
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When analyzing computer simulations of mixtures of lipids and water, the questions to be answered are often of a morphological nature. They can deal with global properties, like the kind of phase that is adopted or the presence or absence of certain key features like a pore or stalk, or with local p
## Abstract A new method is presented to identify the truly interfacial molecules at fluid/fluid interfaces seen at molecular resolution, a situation that regularly occurs in computer simulations. In the new method, the surface is scanned by moving a probe sphere of a given radius along a large set