99
Views
12
CrossRef citations to date
0
Altmetric
Original Articles

Using DL_POLY to study the sensitivity of liquid structure to potential parameters

&
Pages 1025-1033 | Received 01 Apr 2006, Accepted 01 May 2006, Published online: 17 Feb 2007

References

  • Metropolis , N. , Rosenbluth , A.W. , Rosenbluth , M.N. , Teller , A.H. and Teller , E. 1953 . Equation of state calculations by fast computing machines . J. Chem. Phys. , 21 : 1087
  • Rahman , A. 1964 . Correlations in the motions of atoms in liquid argon . Phys. Rev. A , 136 : 405
  • Harp , G.D. and Berne , B.J. 1968 . Linear and angular momentum autocorrelation functions in diatomic liquids . J. Chem. Phys. , 49 : 1249
  • Allen , M.P. and Tildesley , D.J. 1987 . Computer Simulation of Liquids , Oxford University Press .
  • Smith , W. and Forester , T.R. 1996 . The DL_POLY Manual , Daresbury Laboratory . http://www.cse.clrc.ac.uk/msi/software/DL_POLY
  • Bergman , D.L. and Lynden-Bell , R.M. 2001 . Is the hydrophobic effect unique to water? The relation between solvation properties and network structure in water and modified water models . Mol. Phys. , 99 : 1011
  • Lynden-Bell , R.M. and Debenedetti , P.G. 2005 . Computational investigation of order, structure, and dynamics in modified water models . J. Phys. Chem. B , 109 : 6527
  • Hunt , P.A. 2006 . The simulation of imidazolium-based ionic liquids . Mol. Simul. , 32 : 1
  • Hardacre , C. , Holbrey , J.D. , McMath , S.E.J. , Bowron , D.T. and Soper , A.K. 2003 . Structure of molten 1,3-dimethylimidazolium chloride using neutron diffraction . J. Chem. Phys. , 118 : 273
  • Del Pópolo , M.G. , Lynden-Bell , R.M. and Kohanoff , J. 2005 . Ab initio molecular dynamics simulation of a room temperature ionic liquid . J. Phys. Chem. B , 109 : 5895
  • Bühl , M. , Chaumont , A. , Schurhammer , R. and Wipff , G. 2005 . Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride . J. Phys. Chem. B , 109 : 18591
  • Bhargava , B.L. and Balasubramanian , S. 2006 . Intermolecular structure and dynamics in an ionic liquid: a Car-Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride . Chem. Phys. Lett. , 417 : 486
  • Heimer , N.E. , Del Sesto , R.E. , Meng , Z. , Wilkes , J.S. and Carper , W.R. 2006 . Vibrational spectra of imidazolium tetrafluoroborate ionic liquids . J. Mol. Liquids , 124 : 84
  • Berg , R.W. , Deetlefs , M. , Seddon , K.R. , Shim , I. and Thompson , J.M. 2005 . Raman and ab initio studies of simple and binary 1-alkyl-3-methylimidazolium ionic liquids . J. Phys. Chem. B , 109 : 19018
  • Hanke , C.G. , Price , S.L. and Lynden-Bell , R.M. 2001 . Intermolecular potentials for simulations of liquid imidazolium salts . Mol. Phys. , 99 : 801
  • Berendsen , H.J.C. , Grigera , R.J. and Straatsma , T.P. 1987 . The missing term in effective pair potentials . J. Phys. Chem. , 91 : 6269
  • Youngs , T.G.A. , Del Pópolo , M.G. and Kohanoff , J. 2006 . Development of complex classical forcefields through force matching to ab initio data: application to a room-temperature ionic liquid . J. Phys. Chem. B , 110 : 5697
  • Errington , J.R. and Debenedetti , P.G. 2001 . Relationship between structural order and the anomalies of liquid water . Nature , 409 : 318
  • Chau , P.-L. and Hardwick , A.J. 1998 . A new order parameter for tetrahedral configurations . Mol. Phys. , 93 : 511
  • Svishchev , I.M. and Kusalik , P.G. 1993 . Structure in liquid water—a study of spatial-distribution functions . J. Chem. Phys. , 99 : 3049
  • Soper , A.K. 1996 . Empirical potential Monte Carlo simulation of fluid structure . Chem. Phys. , 202 : 295

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.