Advanced search
Publication Cover
Molecular Simulation Volume 39, 2013 - Issue 14-15: Monte Carlo Codes, Tools and Algorithms
Submit an article Journal homepage
844
Views
39
CrossRef citations to date
0
Altmetric
Articles

Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations

Angel D. Cortés MoralesDepartment of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN55455-0431, USA;Department of Chemical Engineering, The Petroleum Institute, P.O. Box 2533, Abu Dhabi, United Arab Emirates
,
Ioannis G. EconomouDepartment of Chemical Engineering and Material Science, University of Minnesota, 421 Washington Avenue SE, Minneapolis, MN55455-0132, USA
,
Cornelis J. PetersDepartment of Chemical Engineering and Material Science, University of Minnesota, 421 Washington Avenue SE, Minneapolis, MN55455-0132, USA
&
J. Ilja SiepmannDepartment of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN55455-0431, USA;Department of Chemical Engineering and Material Science, University of Minnesota, 421 Washington Avenue SE, Minneapolis, MN55455-0132, USACorrespondence[email protected]
Pages 1135-1142 | Received 14 Apr 2013, Accepted 17 Jul 2013, Published online: 13 Sep 2013

REFERENCES

  • SiepmannJI, KaraborniS, SmitB. Simulating the critical properties of complex fluids. Nature. 1993;365:330–332.
  • de PabloJJ, EscobedoFA. Molecular simulations in chemical engineering: present and future. AIChE J. 2002;48:2716–2721.
  • MaginnEJ. From discovery to data: what must happen for molecular simulation to become a mainstream chemical engineering tool. AIChE J. 2009;55:1304–1310.
  • PanagiotopoulosAZ. Direct determination of phase coexistence properties of fluids by Monte-Carlo simulation in a new ensemble. Mol Phys. 1987;61:813–826.
  • PanagiotopoulosAZ, QuirkeN, StapletonM, TildesleyDJ. Phase-equilibria by simulation in the Gibbs ensemble – alternative derivation, generalization and application to mixture and membrane equilibria. Mol Phys. 1988;63:527–545.
  • SmitB, DesmedtP, FrenkelD. Computer simulations in the Gibbs ensemble. Mol Phys. 1989;68:931–950.
  • SiepmannJI, FrenkelD. Configurational bias Monte Carlo: a new sampling scheme for flexible chains. Mol Phys. 1992;75:59–70.
  • LasoM, de PabloJJ, SuterUW. Simulation of phase equilibria for chain molecules. J Chem Phys. 1992;97:2817–2819.
  • MooijGCAM, FrenkelD, SmitB. Direct simulation of phase equilibria of chain molecules. J Phys Condens Matter. 1992;4:255–L259.
  • MartinMG, SiepmannJI. Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom descripts of branched alkanes. J Phys Chem B. 1999;103:4508–4517.
  • VlugtTJH, MartinMG, SmitB, SiepmannJI, KrishnaR. Improving the efficiency of the configurational-bias Monte Carlo algorithm. Mol Phys. 1998;94:727–733.
  • McGrathMJ, SiepmannJI, KuoIFW, MundyCJ, VandeVondeleJ, HutterJ, MohamedF, KrackM. Simulating fluid phase equilibria of water from first principles. J Phys Chem A. 2006;110:640–646.
  • MartinMG, SiepmannJI. Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes. J Chem Phys. 1998;102:2569–2577.
  • BourasseauE, HaboudouM, BoutinA, FuchsAH, UngererP. New optimization method for intermolecular potentials: optimization of a new anisotropic united atoms potential for olefins: prediction of equilibrium properties. J Chem Phys. 2003;118:3020–3034.
  • BorasseauE, UngererP, BoutinA. Prediction of equilibrium properties of cyclic alkanes by Monte Carlo simulation – new anisotropic united atoms intermolecular potential – new transfer bias method. J Phys Chem B. 2002;106:5483–5491.
  • PaluchAS, ShenVK, ErringtonJR. Comparing the use of Gibbs ensemble and grand-canonical transition-matrix Monte Carlo methods to determine phase equilibria. Ind Eng Chem Res. 2008;47:4511–4533.
  • JorgensenWL, ChandrasekharJ, MaduraJD, ImpeyRW, KleinML. Comparison of simple potential functions for simulating liquid water. J Chem Phys. 1983;79:926–935.
  • Siepmann JI, et al. Monte Carlo for complex chemical systems – Minnesota, Version 10.1. For information see: http://www.chem.umn.edu/groups/siepmann/software.html.
  • MaerzkeKA, SiepmannJI. Effects of an applied electric field on the vapor–liquid equilibria of water, methanol, and dimethyl ether. J Phys Chem B. 2010;114:4261–4270.
  • AllenMP, TildesleyDJ. Computer simulation of liquids. Oxford: Pergamon Press; 1987.
  • DinpajoohM, KeaslerSJ, TruhlarD, SiepmannJI. Assessing groups-based cutoffs and the Ewald method for electrostatic interactions in clusters and saturated, superheated, and supersaturated vapor phases of dipolar molecules. Theor Chem Acc. 2011;130:83–93.
  • VegaC, de MiguelE. Surface tension of the most popular models of water by using the test-area simulation method. J Chem Phys. 2007;126:154707.
  • LisalM, SmithWR, NezbedaI. Accurate vapour–liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method. Fluid Phase Equilib. 2001;181:127–146.

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:

Order Reprints Request Corporate Permissions

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:

Request Academic Permissions

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.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.