Intermolecular potential models for anisotropic molecules, with applications to N2, CO2, and benzene

1976 ◽  
Vol 64 (4) ◽  
pp. 1288-1299 ◽  
Author(s):  
T. B. MacRury ◽  
W. A. Steele ◽  
Bruce J. Berne
Keyword(s):  
Intermolecular Potential ◽  
Potential Models

scholarly journals Selective Removal of Hydrogen Sulphide from Industrial Gas Mixtures Using Zeolite NaA

2017 ◽  
Vol 45 (1) ◽  
pp. 9-15 ◽  
Author(s):  
Tamás Kristóf
Keyword(s):  
Hydrogen Sulphide ◽  
Gas Mixtures ◽  
Adsorption Properties ◽  
Intermolecular Potential ◽  
Grand Canonical Monte Carlo ◽  
Potential Models ◽  
Zeolite Naa ◽  
Pure Substances ◽  
Grand Canonical ◽  
Very High

Abstract Hydrogen sulphide removal from simple gas mixtures using a highly polar zeolite was studied by molecular simulation. The equilibrium adsorption properties of hydrogen sulphide, hydrogen, methane and their mixtures on dehydrated zeolite NaA were computed by Grand Canonical Monte Carlo simulations. Existing all-atom intermolecular potential models were optimized to reproduce the adsorption isotherms of the pure substances. The adsorption results of the mixture, also confirmed by IAST calculations, showed very high selectivities of hydrogen sulphide to the investigated non-polar gases, predicting an outstanding performance of zeolite NaA in technological applications that target hydrogen sulphide capture.

Calculation of second virial coefficients for nitrogen and carbon monoxide

1980 ◽  
Vol 58 (6) ◽  
pp. 820-827 ◽  
Author(s):  
M. D. Whitmore ◽  
D. A. Goodings
Keyword(s):  
Carbon Monoxide ◽  
Good Accuracy ◽  
Power Series Expansion ◽  
Virial Coefficients ◽  
Coulomb Repulsion ◽  
Intermolecular Potential ◽  
Potential Models ◽  
Second Virial Coefficients ◽  
Gaussian Integration ◽  
Anisotropic Part

The classical second virial coefficients B(T) for nitrogen and carbon monoxide have been calculated exactly as a function of temperature for three different realistic models of the intermolecular potential. The potential models, due to Kohin, Raich and Mills, and Raich and Gillis, differ mainly, but not solely, in the way in which they represent the short-range Coulomb repulsion between molecules. As this interaction depends on the molecules' shapes, it is highly anisotropic. To ensure good accuracy in the results for B(T) the angular and radial integrals were performed by suitable Gaussian integration methods.The contributions to B(T) of various anisotropic terms are considered, and a power series expansion in terms of the anisotropic part of the potential discussed. The calculated results are compared with experiments, and some general conclusions drawn.

scholarly journals Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state

2016 ◽  
Vol 114 (18) ◽  
pp. 2724-2749 ◽  
Author(s):  
Daniel K. Eriksen ◽  
Georgia Lazarou ◽  
Amparo Galindo ◽  
George Jackson ◽  
Claire S. Adjiman ◽  
...  
Keyword(s):  
Equation Of State ◽  
Electrolyte Solutions ◽  
Intermolecular Potential ◽  
Potential Models

New intermolecular potential models for benzene and cyclohexane

1999 ◽  
Vol 111 (21) ◽  
pp. 9731-9738 ◽  
Author(s):  
Jeffrey R. Errington ◽  
Athanassios Z. Panagiotopoulos
Keyword(s):  
Intermolecular Potential ◽  
Potential Models

Inferring transferable intermolecular potential models

2008 ◽  
Vol 34 (2) ◽  
pp. 147-154 ◽  
Author(s):  
Sinan Ucyigitler ◽  
Mehmet C. Camurdan ◽  
Metin Turkay ◽  
J. Richard Elliott
Keyword(s):  
Intermolecular Potential ◽  
Potential Models

Transferable Intermolecular Potential Models for a Broad Range of Organic Compounds

2014 ◽  
Vol 59 (10) ◽  
pp. 3069-3079 ◽  
Author(s):  
Amanda Sans ◽  
Amir Vahid ◽  
J. Richard Elliott
Keyword(s):  
Organic Compounds ◽  
Intermolecular Potential ◽  
Potential Models
Sign in / Sign up

Export Citation Format

Share Document