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  An improved dimethyl sulfoxide force field for molecular dynamics simulations

Bordat, P., Sacristian, J., Reith, D., Girard, S., Glättli, A., & Müller-Plathe, F. (2003). An improved dimethyl sulfoxide force field for molecular dynamics simulations. Chemical Physics Letters, 374(3-4), 201-205.

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Bordat, P.1, Author           
Sacristian, J., Author
Reith, D.1, Author           
Girard, S.1, Author           
Glättli, A., Author
Müller-Plathe, Florian1, Author           
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2003
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: eDoc: 42925
Other: P-03-41
 Degree: -

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Title: Chemical Physics Letters
  Alternative Title : Chem. Phys. Lett.
Source Genre: Journal
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Pages: - Volume / Issue: 374 (3-4) Sequence Number: - Start / End Page: 201 - 205 Identifier: -