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Articles

A novel algorithm to accelerate the convergence of grand canonical Monte Carlo simulation of non-uniform fluids

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Pages 243-249 | Received 01 Sep 2016, Accepted 10 Nov 2016, Published online: 28 Nov 2016

References

  • Allen MP, Tildesley DJ. Computer simulation of liquids. Oxford: Oxford University Press; 1989.
  • Frenkel D, Smit B. Understanding molecular simulation: from algorithms to applications. San Diego (CA): Academic Press; 1996.
  • Nicholson D, Parsonage NG. Computer simulation and the statistical mechanics of adsorption. London: Academic Press; 1982.
  • Fan C, Do DD, Nicholson D. On the existence of a hysteresis loop in open and closed end pores. Mol Simulat. 2015;41:245–255.
  • Fan C, Do DD, Nicholson D. On the hysteresis of argon adsorption in a uniform closed end slit pore. J Colloid Interface Sci. 2013;405:201–210.10.1016/j.jcis.2013.04.052
  • Fan C, Zeng Y, Do DD, et al. A molecular simulation study of adsorption and desorption in closed end slit pores: is there a hysteresis loop? Chem Eng Sci. 2015;121:313–321.10.1016/j.ces.2014.08.018
  • Nguyen PTM, Do DD, Nicholson D. On the irreversibility of the adsorption isotherm in a closed-end pore. Langmuir. 2013;29:2927–2934.10.1021/la304876m
  • Zeng Y, Fan C, Do DD, Nicholson D. Condensation and evaporation in slit-shaped pores: effects of adsorbate layer structure and temperature. J Phys Chem C. 2014;118:3172–3180.10.1021/jp412376w
  • Zeng Y, Phadungbut P, Do DD, et al. Anatomy of adsorption in open-end and closed-end slit mesopores: adsorption, desorption, and equilibrium branches of hysteresis loop. J Phys Chem C. 2014;118:25496–25504.
  • Phadungbut P, Do DD, Nicholson D. On the microscopic origin of the hysteresis loop in closed end pores – adsorbate restructuring. Chem Eng J. 2016;285:428–438.10.1016/j.cej.2015.10.008
  • Fan C, Do DD, Nicholson D. New Monte Carlo simulation of adsorption of gases on surfaces and in pores: a concept of multibins. J Phys Chem B. 2011;115:10509–10517.10.1021/jp205497s
  • Fan C, Do DD, Nicholson D. A new and effective Bin–Monte Carlo scheme to study vapour–liquid equilibria and vapour–solid equilibria. Fluid Phase Equilibr. 2012;325:53–65.10.1016/j.fluid.2012.04.006
  • Fan C, Do DD, Nicholson D, et al. A novel application of kinetic Monte Carlo method in the description of N2 vapour–liquid equilibria and adsorption. Chem Eng Sci. 2013;90:161–169.10.1016/j.ces.2012.12.040
  • Nguyen VT, Do DD, Nicholson D, et al. Application of the kinetic Monte Carlo method in the microscopic description of argon adsorption on graphite. Mol Phys. 2012;110:2281–2294.10.1080/00268976.2012.675450
  • Fan C, Zeng Y, Do DD, et al. An undulation theory for condensation in open end slit pores: critical hysteresis temperature & critical hysteresis pore size. Phys Chem Chem Phys. 2014;16:12362–12373.
  • Phadungbut P, Fan C, Do DD, et al. Determination of absolute adsorption for argon on flat surfaces under sub- and supercritical conditions. Colloid Surface A. 2015;480:19–27.10.1016/j.colsurfa.2015.04.011
  • Steele WA. The physical interaction of gases with crystalline solids: I. gas-solid energies and properties of isolated adsorbed atoms. Surf Sci. 1973;36:317–352.
  • Steele WA. The interaction of gases with solid surfaces. International encyclopedia of physical chemistry and chemical physics. Vol. 3. New York: Pergamon Press; 1974.
  • Bojan MJ, Steele WA. Computer simulation of physical adsorption on stepped surfaces. Langmuir. 1993;9:2569–2575.10.1021/la00034a015
  • Bojan MJ, Steele WA. Computer simulations of the adsorption of xenon on stepped surfaces. Mol Phys. 1998;95:431–437.10.1080/00268979809483177
  • Bojan MJ, Cole MW, Johnson JK, et al. Computer simulation studies of adsorption of simple gases on alkali metal surfaces. J Low Temp Phys. 1998;110:653–658.10.1023/A:1022548025330

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