Molecular simulation of excess isotherm and excess enthalpy change in gas-phase adsorption

The Journal of Physical Chemistry. B
D D DoD Nicholson

Abstract

We present a new approach to calculating excess isotherm and differential enthalpy of adsorption on surfaces or in confined spaces by the Monte Carlo molecular simulation method. The approach is very general and, most importantly, is unambiguous in its application to any configuration of solid structure (crystalline, graphite layer or disordered porous glass), to any type of fluid (simple or complex molecule), and to any operating conditions (subcritical or supercritical). The behavior of the adsorbed phase is studied using the partial molar energy of the simulation box. However, to characterize adsorption for comparison with experimental data, the isotherm is best described by the excess amount, and the enthalpy of adsorption is defined as the change in the total enthalpy of the simulation box with the change in the excess amount, keeping the total number (gas + adsorbed phases) constant. The excess quantities (capacity and energy) require a choice of a reference gaseous phase, which is defined as the adsorptive gas phase occupying the accessible volume and having a density equal to the bulk gas density. The accessible volume is defined as the mean volume space accessible to the center of mass of the adsorbate under considerat...Continue Reading

References

Feb 9, 2000·Journal of Colloid and Interface Science·M AoshimaK Kaneko
Dec 13, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Jeetain MittalThomas M Truskett
Mar 1, 1948·Canadian Journal of Research·J C ARNELL, G O HENNEBERRY

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Citations

Oct 22, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·D D DoChunyan Fan
Jul 30, 2011·The Journal of Physical Chemistry. B·Chunyan FanD Nicholson
Jan 31, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Richard T CiminoAlexander V Neimark
Jan 15, 2011·Physical Chemistry Chemical Physics : PCCP·Jeremy C PalmerKeith E Gubbins
Oct 5, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Sasidhar Gumma, Orhan Talu

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