scholarly journals 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

2017 ◽  
Vol 147 (16) ◽  
pp. 161707 ◽  
Author(s):  
Riccardo Spezia ◽  
Valentina Migliorati ◽  
Paola D’Angelo
Keyword(s):  
Force Fields ◽  
Ionic Radii ◽  
Lennard Jones ◽  
Structure And Dynamics ◽  
Hydration Structure

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

scholarly journals Data-driven analysis of the number of Lennard-Jones types needed in a force field

2020 ◽  
Author(s):  
Michael Schauperl ◽  
Sophie Kantonen ◽  
Lee-Ping Wang ◽  
Michael Gilson
Keyword(s):  
Force Field ◽  
Predictive Accuracy ◽  
Force Fields ◽  
Global Optimum ◽  
Data Driven ◽  
Organic Liquids ◽  
Field Development ◽  
Force Field Development ◽  
Lennard Jones ◽  
Simple Sets

<p>We optimized force fields with smaller and larger sets of chemically motivated Lennard-Jones types against the experimental properties of organic liquids. Surprisingly, we obtained results as good as or better than those from much more complex typing schemes from exceedingly simple sets of LJ types; e.g. a model with only two types of hydrogen and only one type apiece for carbon, nitrogen and oxygen.</p><p>The results justify sharply limiting the number of parameters to be optimized in future force field development work, thus reducing the risks of overfitting and the difficulties of reaching a global optimum in the multidimensional parameter space. They thus increase our chances of arriving at well-optimized force fields that will improve predictive accuracy, with applications in biomolecular modeling and computer-aided drug design. The results also prove the feasibility and value of a rigorous, data-driven approach to advancing the science of force field development.</p>

scholarly journals Variation along liquid isomorphs of the driving force for crystallization

2017 ◽  
Vol 2 (3) ◽  
Author(s):  
Ulf Pedersen ◽  
Karolina Adrjanowicz ◽  
Kristine Niss ◽  
Nicholas Bailey
Keyword(s):  
Experimental Data ◽  
Relaxation Time ◽  
Driving Force ◽  
Supercooled Liquid ◽  
Scaling Exponent ◽  
Dimethyl Phthalate ◽  
Molecular Liquids ◽  
Lennard Jones ◽  
Structure And Dynamics ◽  
Increasing Function

We investigate the variation of the driving force for crystallization of a supercooled liquid along isomorphs, curves along which structure and dynamics are invariant. The variation is weak, and can be predicted accurately for the Lennard-Jones fluid using a recently developed formalism and data at a reference temperature. More general analysis allows interpretation of experimental data for molecular liquids such as dimethyl phthalate and indomethacin, and suggests that the isomorph scaling exponent \gammaγ in these cases is an increasing function of density, although this cannot be seen in measurements of viscosity or relaxation time.

Sign in / Sign up

Export Citation Format

Share Document