160
Views
15
CrossRef citations to date
0
Altmetric
Original Articles

Simulating Fluid–Solid Equilibrium with the Gibbs Ensemble

Pages 23-28 | Received 01 Jul 2003, Accepted 01 Sep 2003, Published online: 15 Aug 2006

References

  • Panagiotopoulos , AZ . 1987 . Direct determination of phase coexistence properties of fluids by Monte-Carlo simulation in a new ensemble . Mol. Phys. , 61 : 813
  • Panagiotopoulos , AZ , Quirke , N , Stapleton , M and Tildesley , DJ . 1988 . Phase equilibria by simulation in the Gibbs ensemble—alternative derivation, generalization and application to mixture and membrane equilibria . Mol. Phys. , 63 : 527
  • Smit , B , de Smedt , P and Frenkel , D . 1989 . Computer simulations in the Gibbs ensemble . Mol. Phys. , 68 : 931
  • Panagiotopoulos , AZ . 1992 . Direct determination of fluid-phase equilibria by simulation in the Gibbs ensemble—a review . Mol. Sim. , 9 : 1
  • Frenkel D Smit B 1996 Understanding Molecular Simulation: From Algorithms to Applications Academic Press
  • Panagiotopoulos , AZ . 1987 . Adsorption and capillary condensation of fluids in cylindrical pores by Monte-Carlo simulation in the Gibbs ensemble . Mol. Phys. , 62 : 701
  • For example, see: Gelb LD Muller EA 2002 Location of phase equilibria by temperature quench molecular dynamics simulations Fluid Phase Equilibr. 203 1
  • For example, see: Chen B Siepmann JI Klein ML 2001 Direct Gibbs ensemble Monte-Carlo simulations for solid–vapour equilibria: applications to Lennard-Jonesium and carbon-dioxide J. Phys. Chem. B 105 9840
  • Mehta , M and Kofke , DA . 1993 . Implementation of the Gibbs ensemble using a thermodynamic model for one of the coexisting phases . Mol. Phys. , 79 : 39
  • Errington , JR , Debenedetti , PG and Torquato , S . 2003 . Quantification of order in the Lennard-Jones system . J. Chem. Phys. , 118 : 2256
  • Rosenfeld , Y , Schmidt , M , Löwen , H and Tarazona , P . 1996 . Dimensional crossover and the freezing transition in density functional theory . J. Phys. Condens. Matter , 8 : L577
  • Mezei , M . 1987 . Grand-canonical ensemble Monte-Carlo study of dense liquid Lennard-Jones soft-spheres and water . Mol. Phys. , 61 : 565
  • For example, see: Kofke DA Cummings PT 1997 Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation Mol. Phys. 92 973 and references therein
  • For example, see: Lynden-Bell RM van Duijneveldt JS Frenkel D 1993 Free-energy changes on freezing and melting ductile metals Mol. Phys. 80 801
  • For example, see: Radhakrishnan R Gubbins KE 1999 Free energy studies of freezing in slit pores: an order-parameter approach using Monte Carlo simulation Mol. Phys. 96 1249
  • Bruce , AD , Wilding , NB and Ackland , GJ . 1997 . Free energy of crystalline solids: a lattice-switch Monte Carlo method . Phys. Rev. Lett. , 79 : 3002
  • Wilding , NB and Bruce , AD . 2000 . Freezing by Monte-Carlo phase switch . Phys. Rev. Lett. , 85 : 5138
  • Siepmann , JI , McDonald , IR and Frenkel , D . 1992 . Finite-size corrections to the chemical-potential . J. Phys. Condens. Matter , 4 : 679
  • Frenkel , D and Ladd , AJC . 1984 . New Monte-Carlo method to compute the free-energy of arbitrary solids—application to the fcc and hcp phases of hard-spheres . J. Chem. Phys. , 81 : 3188
  • Chang , J and Sandler , SI . 2003 . Determination of liquid–solid transition using histogram reweighting method and expanded ensemble simulations . J. Chem. Phys. , 118 : 8390
  • Tarazona P 2000 Density functional for hard-sphere crystals: a fundamental measure approach Phys. Rev. Lett. 84 694 See: for example
  • Cinacchi , G and Schmid , F . 2002 . Density functional for anisotropic fluids . J. Phys. Condens. Matter , 14 : 12223
  • Smit , B and Frenkel , D . 1989 . Calculation of the chemical-potential in the Gibbs ensemble . Mol. Phys. , 68 : 951
  • Kofke , DA . 1993 . Gibbs-Duhem integration—a new method for direct evaluation of phase coexistence by molecular simulation . Mol. Phys. , 78 : 1331
  • Barnes , CD and Kofke , DA . 2002 . Self-referential method for calculation of the free-energy of crystals by Monte Carlo simulation . Phys. Rev. E , 65 : 036709
  • Koga , K , Zeng , XC and Tanaka , H . 1997 . Freezing of confined water: a bilayer ice phase in hydrophobic nanopores . Phys. Rev. Lett. , 79 : 5262

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.