Surface Tension of Organic Liquids Using the OPLS/AA Force Field

2013 ◽  
Vol 9 (3) ◽  
pp. 1611-1615 ◽  
Author(s):  
Rafael A. Zubillaga ◽  
Ariana Labastida ◽  
Bibiana Cruz ◽  
Juan Carlos Martínez ◽  
Enrique Sánchez ◽  
...  
Keyword(s):  
Surface Tension ◽  
Force Field ◽  
Organic Liquids

Surface Tension Estimation of Binary System of Several Organic Liquids

2010 ◽  
Vol 28 (5) ◽  
pp. 469-476
Author(s):  
A. A. Saleh ◽  
H. A. A. Algane ◽  
E. T. Hashim
Keyword(s):  
Surface Tension ◽  
Binary System ◽  
Organic Liquids

A Linear Free Energy Analysis of the Surface Tension of Organic Liquids

Langmuir ◽  
2000 ◽  
Vol 16 (16) ◽  
pp. 6689-6692 ◽  
Author(s):  
Adilson A. Freitas ◽  
Frank H. Quina ◽  
Felix A. Carroll
Keyword(s):  
Surface Tension ◽  
Free Energy ◽  
Energy Analysis ◽  
Organic Liquids ◽  
Linear Free Energy ◽  
Free Energy Analysis

The surface tension of organic liquids

1986 ◽  
Vol 108 (12) ◽  
pp. 3239-3241 ◽  
Author(s):  
Harold A. Papazian
Keyword(s):  
Surface Tension ◽  
Organic Liquids

The Isothermal Compressibility of Organic Liquids by Ultracentrifugation. Correlation with Surface Tension

1971 ◽  
Vol 49 (24) ◽  
pp. 3956-3959 ◽  
Author(s):  
Alfred J. Richard ◽  
Kenneth S. Rogers
Keyword(s):  
Surface Tension ◽  
Least Squares ◽  
Isothermal Compressibility ◽  
Regression Equation ◽  
Organic Liquids ◽  
Least Squares Regression ◽  
Analytical Ultracentrifuge ◽  
Surface Tensions ◽  
Temperature Range ◽  
Good Agreement

Isothermal compressibilities of seven organic liquids have been determined by analytical ultracentrifuge techniques, in good agreement with literature values obtained by other methods.A least squares regression equation was derived that correlated the logarithmic values of isothermal compressibilities of 7 organic liquids, determined experimentally, with the liquids' surface tensions. This equation was shown to be valid for 11 other organic liquids (values obtained from literature) over a temperature range of 0° through 50°, and a surface tension range of 13 to 44 dyn per cm.

Dispersionskräfte und Oberflächenspannung organischer Flüssigkeiten. Ausdehnungskoeffizient

1966 ◽  
Vol 21 (6) ◽  
pp. 763-775
Author(s):  
R. Ulbrich
Keyword(s):  
Surface Tension ◽  
Thermal Expansion ◽  
Diamagnetic Susceptibility ◽  
Organic Liquids ◽  
Dispersion Forces

Formulas are derived for the calculation of surface tension and thermal expansion of organic liquids in terms of diamagnetic susceptibility, polarizability and density at a given temperature on the basis of KIRKWOODS potential of dispersion forces. The calculations are valid for normal liquids only. In combination with the PICTET—TROUTON rule the consequence is a more rigorous criterion for absence of association in liquids. — Calculation of the EÖTVÖS rule constant.

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>

Surface tension calculations of the cationic (CTAB) and the zwitterionic (SB3-12) surfactants using new force field models: a computational study

2019 ◽  
Vol 117 (23-24) ◽  
pp. 3632-3641 ◽  
Author(s):  
Marlene Ríos-López ◽  
Jose Guillermo Mendez-Bermúdez ◽  
Marcos Isaac Vázquez-Sánchez ◽  
Hector Domínguez
Keyword(s):  
Surface Tension ◽  
Force Field ◽  
Computational Study
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