Adsorption equilibria in an isobaric ensemble

Finn, John E.; Monson, P. A.

doi:10.1080/00268978800101841

Cited by 50 publications

(20 citation statements)

References 23 publications

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“…The NPT MC method has been described and tested in detail elsewhere [1], and here we just give a brief description. In common with other studies of adsorption on a plane surface, we use a simulation cell with walls at each end and period boundaries in the x and y directions (i.e parallel to the walls).…”

Section: Simulation Details and Model Potentialsmentioning

confidence: 99%

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Monte Carlo studies of selective adsorption on solid surfaces: Adsorption from vapour mixtures

Finn

Monson

1991

Molecular Physics

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We present the results of a Monte Carlo simulation study of adsorption from binary vapour mixtures on a solid surface using an isobaric method. The systems studied are models of simple mixtures adsorbed on a graphite surface. The interactions are modelled via Lennard-Jones 12-6 potentials, with the 10-4 potential used to describe interactions with the surface. The principal results of the calculations are the component molecular density distributions as functions of distance from the surface, from which information about selective adsorption can be obtained. These are studied for various states as the bulk composition changes at constant temperature and pressure. The states chosen are subcritical temperatures and pressures below the dewpoint pressure of the bulk mixture. The pure-component adsorption isotherms over a range of pressures from the Henry's law regime up to saturation are also determined. The mixture results are compared with the predictions of selective adsorption based upon (i) Henry's law, (ii) ideal adsorbed solution theory and (iii) a two-dimensional equation-ofstate theory.

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Section: Simulation Details and Model Potentialsmentioning

confidence: 99%

“…Recently [1][2][3] we have shown that Monte Carlo simulations of fluids in contact with plane surfaces can be carried out very effectively using an ensemble where the pressure normal to the surface is held constant. There are several advantages to this methodology.…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo studies of selective adsorption on solid surfaces: Adsorption from vapour mixtures

Finn

Monson

1991

Molecular Physics

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“…As a result, most studies of adsorbed fluids resort to a plain truncation of fluid-fluid forces, without any attempt to correct for the missing interactions. [8][9][10][11][12][13][14][15][16][17][18] Already a while ago, Mansfield and Theodorou pointed out that truncating r −6 fluid-fluid interactions in systems where a z −3 fluid-wall potential is employed would have the effect of considerably favoring adhesive over cohesive interactions, and hence, very much affect the work of adhesion of adsorbed polymer films. 19,20 In order to remedy this problem, they developed a method for the calculation of tail corrections of adsorbed fluids.…”

Section: Introductionmentioning

confidence: 98%

Semi-infinite boundary conditions for the simulation of interfaces: The Ar/CO2(s) model revisited

Gregorio

Benet

Katcho

et al. 2012

The Journal of Chemical Physics

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We propose a method to account for the long tail corrections of dispersive forces in inhomogeneous systems. This method deals separately with the two interfaces that are usually present in a simulation setup, effectively establishing semi-infinite boundary conditions that are appropriate for the study of the interface between two infinite bulk phases. Using the wandering interface method, we calculate surface free energies of vapor-liquid, wall-liquid, and wall-vapor interfaces for a model of Lennard-Jones argon adsorbed on solid carbon dioxide. The results are employed as input to Young's equation, and the wetting temperature located. This estimate is compared with predictions from the method of effective interface potentials and good agreement is found. Our results show that truncating Ar-Ar interactions at two and a half molecular diameters results in a dramatic decrease of the wetting temperature of about 40%.

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“…The Monte Carlo method in the isobaric-isothermal ensemble used in this work has been based on the algorithm proposed by Finn and Monson (44). The same procedure was also used in the previous papers (13,36).…”

Section: Monte Carlo Simulationmentioning

confidence: 98%