de.mpg.escidoc.pubman.appbase.FacesBean
English
 
Help Guide Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

An improved dimethyl sulfoxide force field for molecular dynamics simulations

MPS-Authors
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;

Locator
There are no locators available
Fulltext (public)
There are no public fulltexts available
Supplementary Material (public)
There is no public supplementary material available
Citation

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.


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