Lennard-Jones Intermolecular Potentials for the Description of 6-Membered Aromatic Heterocycles Interacting with the Isoelectronic CO2 and CS2

2019 ◽  
Vol 123 (20) ◽  
pp. 4475-4485
Author(s):  
Ángel Vidal-Vidal ◽  
Carlos Silva López ◽  
Olalla Nieto Faza
Keyword(s):  
Intermolecular Potentials ◽  
Aromatic Heterocycles ◽  
Lennard Jones

Intermolecular forces and properties of fluid. I. The automatic calculation of higher virial coefficients and some values of the fourth coefficient for the Lennard-Jones potential

1960 ◽  
Vol 254 (1279) ◽  
pp. 487-498 ◽  
Keyword(s):  
Virial Coefficient ◽  
Mathematical Problem ◽  
Virial Coefficients ◽  
Intermolecular Forces ◽  
Lennard Jones Potential ◽  
Intermolecular Potentials ◽  
Jones Potential ◽  
Lennard Jones ◽  
Experimental Values ◽  
First Time

The prediction of the virial coefficients for particular intermolecular potentials is generally regarded as a difficult mathematical problem. Methods have only been available for the second and third coefficient and in fact only few calculations have been made for the latter. Here a new method of successive approximation is introduced which has enabled the fourth virial coefficient to be evaluated for the first time for the Lennard-Jones potential. It is particularly suitable for automatic computation and the values reported here have been obtained by the use of the EDSAC I. The method is applicable to other potentials and some values for these will be reported subsequently. The values obtained cannot yet be compared with any experimental results since these have not been measured, but they can be used in the meantime to obtain more accurate experimental values of the lower coefficients.

Knudsen pumps modeling with Lennard-Jones and ab initio intermolecular potentials

Vacuum ◽  
2014 ◽  
Vol 109 ◽  
pp. 360-367 ◽  
Author(s):  
O.I. Dodulad ◽  
Yu.Yu. Kloss ◽  
D.O. Savichkin ◽  
F.G. Tcheremissine
Keyword(s):  
Ab Initio ◽  
Intermolecular Potentials ◽  
Lennard Jones

Intermolecular forces and properties of fluids II. A general functional representation of inter molecular potentials, and some values of the second, third and fourth virial coefficients for systematically differing potentials

1960 ◽  
Vol 254 (1279) ◽  
pp. 499-506 ◽  
Keyword(s):  
Experimental Data ◽  
Complete System ◽  
Virial Coefficients ◽  
Intermolecular Forces ◽  
Potential Well ◽  
Intermolecular Potentials ◽  
Lennard Jones ◽  
Functional Representation ◽  
Single Term ◽  
Molecular Potentials

A new functional representation of angle-independent intermolecular potentials is described, having an unlimited number of parameters in the form of linear coefficients in an expansion depending on a complete system of functions. The basic single-term form of th is function is practically equivalent to the Lennard-Jones (6-12) potential. Three particular examples of this potential, having different widths of the potential well, have been examined, and the second, third, and fourth virial coefficients for them have been calculated for a number of temperatures. It is shown that the new functional representation should enable better and more systematic progress in the estimation of intermolecular potentials to fit experimental data.

Study of the Intermolecular Potentials for Hydrogen–Noble Gas Pairs via Molecular Beam Differential Scattering Measurements

1975 ◽  
Vol 53 (5) ◽  
pp. 435-444 ◽  
Author(s):  
R. W. Bickes Jr. ◽  
G. Scoles ◽  
K. M. Smith
Keyword(s):  
Cross Sections ◽  
Molecular Beam ◽  
Noble Gas ◽  
Intermolecular Potentials ◽  
Yield Model ◽  
Lennard Jones ◽  
Scattering Measurements ◽  
Collision Cross Sections ◽  
Model Independent ◽  
Best Fit

Differential collision cross sections for H2–noble gas pairs have been measured and analyzed via a best fit procedure. The data are well described by Lennard–Jones (12,6) (LJ) and Buckingham–Corner (BC) potentials and yield model independent values for σ, the location of the zero of the potential. For H2–Ne, H2–Ar, and H2–Kr, σ values are respectively 2.85, 3.07, and 3.21 Å, with uncertainties [Formula: see text].

Predictions of Adsorption Enthalpy on Graphitic Surfaces Using Statistical Thermodynamics

2013 ◽  
Author(s):  
Aaron P. Wemhoff
Keyword(s):  
Solid Surface ◽  
Fluid Model ◽  
Pair Potential ◽  
Statistical Thermodynamic ◽  
Intermolecular Potentials ◽  
Adsorption Enthalpy ◽  
Potential Models ◽  
Lennard Jones ◽  
Fluid Interaction ◽  
Molecule Interaction

A method is proposed to estimate the enthalpy associated with the desorption of liquid molecules away from a solid surface as a function of temperature using a generic statistical thermodynamic formulation with known intermolecular potentials. This paper specifically focuses on coupling the well-known Redlich-Kwong fluid model with the interactive pair potential models between fluid molecules and a graphite surface. An example is applied where an approximate Lennard-Jones 6–12 intermolecular model dictates fluid-fluid molecule interaction, while the Steele potential is applied for the graphite-fluid interaction. Predictions suggest that the adsorption enthalpy of methanol on graphite is approximately 0.1 J/m2. A new metric is also established that suggests the qualitative magnitude of adsorption enthalpy for a variety of fluids, with alcohols and acetone appearing to be the most favorable.

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