A transferable coarse-grained model for hydrogen-bonding liquids

Pavel A. Golubkov, Johnny C. Wu, Pengyu Ren

研究成果: 雜誌貢獻文章

29 引文 (Scopus)

摘要

We present here a recent development of a generalized coarse-grained model for use in molecular simulations. In this model, interactions between coarse-grained particles consist of both van der Waals and explicit electrostatic components. As a result, the coarse-grained model offers the transferability that is lacked by most current effective-potential based approaches. The previous center-of-mass framework (P. A. Golubkov and P. Ren, J. Chem. Phys., 2006, 125, 64103) is generalized here to include arbitrary off-center interaction sites for both Gay-Berne and multipoles. The new model has been applied to molecular dynamic simulations of neat methanol liquid. By placing a single point multipole at the oxygen atom rather than at the center of mass of methanol, there is a significant improvement in the ability to capture hydrogen-bonding. The critical issue of transferability of the coarse-grained model is verified on methanol-water mixtures, using parameters derived from neat liquids without any modification. The mixture density and internal energy from coarse-grained molecular dynamics simulations show good agreement with experimental measurements, on a par with what has been obtained from more detailed atomic models. By mapping the dynamics trajectory from the coarse-grained simulation into the all-atom counterpart, we are able to investigate atomic-level structure and interaction. Atomic radial distribution functions of neat methanol, neat water and mixtures compare favorably to experimental measurements. Furthermore, hydrogen-bonded 6- and 7-molecule chains of water and methanol observed in the mixture are in agreement with previous atomic simulations.
原文英語
頁(從 - 到)2050-2057
頁數8
期刊Physical Chemistry Chemical Physics
10
發行號15
DOIs
出版狀態已發佈 - 四月 9 2008
對外發佈Yes

指紋

Hydrogen bonds
Methanol
methyl alcohol
Liquids
hydrogen
liquids
simulation
multipoles
center of mass
Molecular dynamics
Water
water
molecular dynamics
Atoms
Computer simulation
interactions
internal energy
radial distribution
Distribution functions
Hydrogen

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

引用此文

A transferable coarse-grained model for hydrogen-bonding liquids. / Golubkov, Pavel A.; Wu, Johnny C.; Ren, Pengyu.

於: Physical Chemistry Chemical Physics, 卷 10, 編號 15, 09.04.2008, p. 2050-2057.

研究成果: 雜誌貢獻文章

Golubkov, Pavel A. ; Wu, Johnny C. ; Ren, Pengyu. / A transferable coarse-grained model for hydrogen-bonding liquids. 於: Physical Chemistry Chemical Physics. 2008 ; 卷 10, 編號 15. 頁 2050-2057.
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