Computer simulations of the dielectric properties of water: Studies of the simple point charge and transferrable intermolecular potential models

1989 ◽  
Vol 91 (2) ◽  
pp. 1242-1251 ◽  
Author(s):  
Howard E. Alper ◽  
Ronald M. Levy
Keyword(s):  
Dielectric Properties ◽  
Computer Simulations ◽  
Point Charge ◽  
Intermolecular Potential ◽  
Simple Point ◽  
Potential Models

Equation of state of supercooled water simulated using the extended simple point charge intermolecular potential

1997 ◽  
Vol 107 (18) ◽  
pp. 7443-7450 ◽  
Author(s):  
Stephen Harrington ◽  
Peter H. Poole ◽  
Francesco Sciortino ◽  
H. Eugene Stanley
Keyword(s):  
Equation Of State ◽  
Point Charge ◽  
Supercooled Water ◽  
Intermolecular Potential ◽  
Simple Point

Density of CO2 Hydrate by Monte Carlo Simulation

2006 ◽  
Vol 220 (5) ◽  
pp. 691-696 ◽  
Author(s):  
M Ferdows ◽  
M Ota
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Calculated Result ◽  
Point Charge ◽  
Potential Model ◽  
Physical Property ◽  
Intermolecular Potential ◽  
Simple Point ◽  
Temperature And Pressure ◽  
Number Of Particles

In order to perform the density of CO2 hydrate, Monte Carlo simulations have been carried out under constant temperature and pressure conditions. The physical property of density have been focused for the clathrate hydrate of CO2: CO2.5.75H2O; CO2.7.67H2O at temperatures ranging from 150 to 280 K and pressure up to 10 Mpa in the number of particles, temperature, and pressure (NPT) ensemble using simple point charge (SPC) intermolecular potential model of water. Comparisons between Monte Carlo-calculated result SPC and the result calculated by transferable intermolecular potential (TIP4P) model are also presented.

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.

Morphology-induced dielectric enhancement in polymer nanocomposites

Nanoscale ◽  
2021 ◽  
Author(s):  
Bing Zhang ◽  
Xin Chen ◽  
Wenchang Lu ◽  
Qiming Zhang ◽  
Jerry Bernholc
Keyword(s):  
Dielectric Properties ◽  
Hydrogen Bonds ◽  
Polymer Nanocomposites ◽  
Computer Simulations ◽  
Polymer Nanoparticle ◽  
Dielectric Enhancement ◽  
Nanoparticle Composites ◽  
Polymer Nanoparticle Composites

The mechanism of the recently discovered enhancement of dielectric properties in dilute polymer-nanoparticle composites is investigated by experiments and computer simulations. We show that the weakening of the hydrogen bonds...

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.

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
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