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An improved dimethyl sulfoxide force field for molecular dynamics simulations

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons47661

Bordat,  P.
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons48641

Reith,  D.
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons47938

Girard,  S.
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons48471

Müller-Plathe,  Florian
MPI for Polymer Research, Max Planck Society;

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Zitation

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.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-000F-6301-C
Zusammenfassung
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.