Journal article
Do molecules as small as neopentane induce a hydrophobic response similar to that of large hydrophobic surfaces?
The journal of physical chemistry. B, Vol.107(42), pp.11742-11748
2003
DOI: 10.1021/jp030652k
Abstract
This is the first of two papers aimed at understanding, from an atomistic perspective, hydrophobicity at different length scales and how properties such as local densities and angular profiles change for hydrophobic solutes of different sizes. In a subsequent publication we will describe the hydrophobic hydration and hydrophobic interaction of platelike molecules of nanoscale size. Molecular dynamics is used to compute radial and orientational distribution functions of water around three different molecules: argon, methane, and neopentane. In addition, the potential of mean force between two neopentane molecules is computed. The results for the full OPLS/AA1 force field are compared with the solute−solvent WCA truncated OPLS/AA force field for these systems. This work addresses the question of whether a molecule of the size of neopentane is large enough to induce a hydrophobic response similar to that of large hydrophobic molecules or paraffin walls. We answer this question in the affirmative. The orient...
Details
- Title: Subtitle
- Do molecules as small as neopentane induce a hydrophobic response similar to that of large hydrophobic surfaces?
- Creators
- X HuangC. J MargulisB. J Berne
- Resource Type
- Journal article
- Publication Details
- The journal of physical chemistry. B, Vol.107(42), pp.11742-11748
- DOI
- 10.1021/jp030652k
- NLM abbreviation
- J Phys Chem B
- ISSN
- 1520-6106
- eISSN
- 1520-5207
- Publisher
- American Chemical Society
- Language
- English
- Date published
- 2003
- Academic Unit
- Chemistry
- Record Identifier
- 9983986092502771
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