scholarly journals Comment on “On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii” [J. Chem. Phys. 147, 161707 (2017)]

2019 ◽  
Vol 150 (9) ◽  
pp. 097101
Author(s):  
Daniel Lundberg ◽  
Ingmar Persson
Keyword(s):  
Force Fields ◽  
Chem Phys ◽  
Ionic Radii ◽  
Lennard Jones ◽  
Structure And Dynamics ◽  
Hydration Structure

scholarly journals Correction: Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions

2018 ◽  
Vol 20 (44) ◽  
pp. 28346-28347 ◽  
Author(s):  
Sadra Kashefolgheta ◽  
Ana Vila Verde
Keyword(s):  
Experimental Data ◽  
Force Fields ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions’ by Sadra Kashefolgheta et al., Phys. Chem. Chem. Phys., 2017, 19, 20593–20607.

A method for predicting the variation with temperature of the solubilities of gases in non-polar liquids

1971 ◽  
Vol 323 (1554) ◽  
pp. 361-375 ◽  
Keyword(s):  
Chemical Potential ◽  
Force Fields ◽  
Coefficient Of Thermal Expansion ◽  
Coupling Parameter ◽  
Distribution Functions ◽  
Lennard Jones ◽  
Pure Solvent ◽  
Simplifying Assumptions ◽  
Simple Systems ◽  
Solvent Solvent

An expression for the chemical potential due to Kirkwood & Boggs is adapted to give rigorous expressions for Henry’s coefficient ( H ) for the solubility of a gas in a liquid and for the temperature dependence of this coefficient, in terms of radial distribution functions ( g ) and a molecular coupling parameter. If the solute-solvent and solvent-solvent molecular interactions are similar in strength the expression for T dln H /d T reduces to T dln H / d T = L / RT + (1+ αT ) In P ° / H (i) where L, a and p ° are the molar latent heat, the coefficient of thermal expansion and the vapour pressure of the pure solvent. Equation (i) is closely obeyed by the simple systems Ar-CH 4 , Ar-O 2 and Ar—N 2 , though it becomes markedly less accurate when applied to the solubilities of common gases in liquids. This is to be expected since the solute-solvent and solvent—solvent intermolecular force fields are then very different. By assuming these force fields to be of the Lennard-Jones type and making simplifying assumptions relating g for the solute in the solvent to g for the pure solvent, the equation T dln H / d T = L / RT + (1 + αT ) In P ° / H - Q 0 (1 - ε ° αβ σ 3 αβ / ε ° ββ σ 3 ββ (ii) is then obtained in which Q 0 = L / RT - 1 + αT (1 + αT ) In P ° V β / RT , where V β is the molar volume of the solvent, ε ° ββ , σ ββ , ε ° αβ and σ αβ are the Lennard-Jones force constants for the solvent-solvent and solute—solvent interactions respectively. This equation is found to predict T dln H / d T for gases dissolved in common liquids with sufficient accuracy to be of practical value The equation T dln H / d T = 2- αT + (1 + αT ) In RT / V β H , valid at solvent reduced temperatures between about 0.5 and 0.65, is found in practice to provide a useful approximation to (ii) both for simple systems and for the permanent gases dissolved in common solvents. Expression (i) is shown to be related to an expression previously developed by Longuet-Higgins.

Structure and dynamics of Lennard-Jones clusters with impurities

1989 ◽  
Vol 12 (1-4) ◽  
pp. 81-83 ◽  
Author(s):  
I. L. Garz�n ◽  
X. P. Long ◽  
R. Kawai ◽  
J. H. Weare
Keyword(s):  
Lennard Jones ◽  
Structure And Dynamics

scholarly journals Hydration Structure and Dynamics of the Favipiravir Antiviral Drug: A Molecular Modelling Approach

2020 ◽  
Vol 93 (11) ◽  
pp. 1378-1385
Author(s):  
Ioannis Skarmoutsos ◽  
Guillaume Maurin ◽  
Elvira Guardia ◽  
Jannis Samios
Keyword(s):  
Molecular Modelling ◽  
Antiviral Drug ◽  
Structure And Dynamics ◽  
Hydration Structure ◽  
Modelling Approach
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