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Journal of Chemical Physics / Volume 136 / Issue 2 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 136, 024501 (2012); http://dx.doi.org/10.1063/1.3673960 (6 pages)

Molecular dynamics simulation study of the water-mediated interaction between zwitterionic and charged surfaces

Changsun Eun and Max L. Berkowitz

Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA

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(Received 30 September 2011; accepted 13 December 2011; published online 9 January 2012)

We calculated the potential of mean force (PMF) for the interaction between a model zwitterionic bilayer and a model charged bilayer. To understand the role of water, we separated the PMF into two components: one due to direct interaction and the other due to water-mediated interaction. In our calculations, we observed that water-mediated interaction is attractive at larger distances and repulsive at shorter. The calculation of the entropic and enthalpic contributions to the solvent-mediated components of the PMF showed that attraction is entropically dominant, while repulsion is dominated by the enthalpy.

© 2012 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHOD
    1. Model and simulation details
    2. Decomposition of the PMF into direct and solution-mediated interaction contributions
    3. Enthalpy-entropy calculation
    4. Dipole moment orientation
  3. RESULTS
  4. CONCLUSION

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KEYWORDS and PACS

Keywords

enthalpy, entropy, molecular dynamics method, water

PACS

  • 65.60.+a

    Thermal properties of amorphous solids and glasses: heat capacity, thermal expansion, etc.

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3673960

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981)JAPIAU000052000012007182000001.

    D. E. Smith and A. D. J. Haymet, J. Chem. Phys. 98, 6445 (1993)JCPSA6000098000008006445000001.

    S. Wan, R. H. Stote, and M. Karplus, J. Chem. Phys. 121, 9539 (2004)JCPSA6000121000019009539000001.


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