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          Institute: MPI für Polymerforschung     Collection: MPI Polymerforschung     Display Documents



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ID: 42925.0, MPI für Polymerforschung / MPI Polymerforschung
An improved dimethyl sulfoxide force field for molecular dynamics simulations
Authors:Bordat, P.; Sacristian, J.; Reith, D.; Girard, S.; Glättli, A.; Müller-Plathe, Florian
Language:English
Date of Publication (YYYY-MM-DD):2003
Title of Journal:Chemical Physics Letters
Journal Abbrev.:Chem. Phys. Lett.
Volume:374
Issue / Number:3-4
Start Page:201
End Page:205
Review Status:not specified
Audience:Not Specified
Abstract / Description:A united-atom molecular simulation force field for liquid dimethyl sulfoxide has been found to produce unacceptably inaccurate densities when used with a reaction-field or Ewald treatment of the electrostatic interactions. The force field is mildly reparameterized leading to a smaller dipole moment and slightly larger methyl groups. In addition to being compatible with the more sophisticated treatment of Coulombic interactions, the new force field also results in a significantly better description of the diffusion coefficient, the shear viscosity and the dielectric constant. Other liquid properties remain at the satisfactory quality of the Liu et al. model.
External Publication Status:published
Document Type:Article
Affiliations:MPI für Polymerforschung
External Affiliations:Univ Lille 1, Lab Dynam & Struct Mat Mol, Batiment P5, F-59655 Villeneuve Dascq, France; ETH, Phys Chem Lab, CH-8093 Zürich, Switzerland
Identifiers:LOCALID:P-03-41
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