Optimization of Intermolecular Potential Parameters for the CO2/H2O Mixture

2014 ◽  
Vol 118 (39) ◽  
pp. 11504-11511 ◽  
Author(s):  
Gustavo A. Orozco ◽  
Ioannis G. Economou ◽  
Athanassios Z. Panagiotopoulos
Keyword(s):  
Intermolecular Potential ◽  
Potential Parameters

scholarly journals Intermolecular potential parameters and combining rules determined from viscosity data

2010 ◽  
Vol 42 (12) ◽  
pp. 713-723 ◽  
Author(s):  
Lucas A. J. Bastien ◽  
Phillip N. Price ◽  
Nancy J. Brown
Keyword(s):  
Intermolecular Potential ◽  
Viscosity Data ◽  
Potential Parameters

Intermolecular potentials from NMR data: H2–N2O and H2–CO2

1983 ◽  
Vol 61 (5) ◽  
pp. 664-670 ◽  
Author(s):  
Lakshman Pandey ◽  
C. P. K. Reddy ◽  
K. Lalita Sarkar
Keyword(s):  
Relaxation Times ◽  
Lattice Relaxation ◽  
Proton Spin ◽  
Spin Lattice Relaxation ◽  
Intermolecular Potential ◽  
Quadrupole Moments ◽  
Spin Lattice ◽  
Lennard Jones ◽  
Nmr Data ◽  
Potential Parameters

Proton spin-lattice relaxation times T1 were measured in mixtures of H2 with N2O as a function of density, composition, and temperature (200–400 K) in the region where [Formula: see text]. These data, along with the data obtained by Lalita and Bloom for H2–CO2, were interpreted, using Bloom–Oppenheim theory, to obtain the anisotropic intermoleeular potential parameters. Two models, (i) the Lennard–Jones (12–6) potential (LJP) and (ii) the modified Buckingham (exp-6) potential (MBP), were used to represent the isotropic part of the intermolecular potential. The relative anisotropy in the attractive r−6 term and the quadrupole moments of N2O and CO2 as obtained from MBP model are in better agreement with the values obtained from the polarizability data and the reported values, respectively, than those obtained from the LJP model.

Influence of intermolecular potential parameters on orthobaric properties of fluids consisting of spherical and linear molecules

1984 ◽  
Vol 52 (2) ◽  
pp. 485-497 ◽  
Author(s):  
Johann Fischer ◽  
Rolf Lustig ◽  
Hiltrud Breitenfelder-Manske ◽  
Wolfgang Lemming
Keyword(s):  
Intermolecular Potential ◽  
Linear Molecules ◽  
Potential Parameters

A DETERMINATION OF THE INTERMOLECULAR POTENTIAL PARAMETERS OF THE INERT GAS SOLIDS FOR THE MODIFIED BUCKINGHAM EXP–6 POTENTIAL

1965 ◽  
Vol 43 (10) ◽  
pp. 1831-1835 ◽  
Author(s):  
J. S. Brown
Keyword(s):  
Lattice Spacing ◽  
Inert Gas ◽  
Intermolecular Potential ◽  
Crystal Data ◽  
Sublimation Energy ◽  
Potential Parameters

The intermolecular potential parameters of solid Ne, Ar, Kr, and Xe are calculated for a modified Buckingham exp–6 potential using crystal data of the sublimation energy and lattice spacing extrapolated to 0 °K. The parameters ε and σ in the exp–6 potential[Formula: see text]are compared for selected AN ("all neighbor") models with those calculated by Mason and Rice (1954) from gaseous data.

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