نتایج جستجو برای: jones energy parameter

تعداد نتایج: 873619  

Journal: :iranian journal of chemistry and chemical engineering (ijcce) 2007
reza tahery hamid modarress

by considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (spt)  based on the work of cavity formation and the interaction energy between molecules. at the critical temperature, the interfacial tension between coexi...

Hamid Modarress, Reza Tahery

By considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (SPT)  based on the work of cavity formation and the interaction energy between molecules. At the critical temperature, the interfacial tension between c...

Journal: :journal of physical & theoretical chemistry 2013
m. baghernejad k. zare

using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considere...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه سیستان و بلوچستان 1390

seismic retrofit strategies have been developed in the past few decades following the introduction of new seismic provisions and the availability of advanced materials and methods. it can be observed that new approaches to deal with more lateral forces are more innovative and more energy absorbent. in line with this, there is a growing trend toward the use of steel shear walls as a system with ...

Journal: :Physical review. E, Statistical, nonlinear, and soft matter physics 2008
Ulf R Pedersen Tage Christensen Thomas B Schrøder Jeppe C Dyre

Molecular dynamics results for the dynamic Prigogine-Defay ratio are presented for two glass-forming liquids, thus evaluating the experimentally relevant quantity for testing whether metastable-equilibrium liquid dynamics is described by a single parameter to a good approximation. For the Kob-Andersen binary Lennard-Jones mixture as well as for an asymmetric dumbbell model liquid, a single-para...

Journal: :Physical chemistry chemical physics : PCCP 2011
Mario Ishizaki Hideki Tanaka Kenichiro Koga

The analogue of the hydrophobic hydration is explored for Lennard-Jones solutions. The free energy of solvation and its temperature derivatives, both in the constant-pressure process and in the constant-volume process, are obtained numerically for a variety of the size and energy parameters for the solute-solvent Lennard-Jones potential. We identify in the parameter space a region in which the ...

1997
Yuefan Deng Carlos Rivera

We have designed several schemes to reduce the number of parameters in the problem of minimizing the total energy of Lennard Jones clusters We will discuss our schemes development in three dimensions The value of our work lies in the simplicity with which it provides a new approach to problems involving huge Lennard Jones clusters

Journal: :Journal of Chemical Physics 2021

This paper studies physical aging by computer simulations of a 2:1 Kob-Andersen binary Lennard-Jones mixture, system that is less prone to crystallization than the standard 4:1 composition. Starting from thermal-equilibrium states, time evolution following four quantities monitored up and down jumps in temperature: potential energy, virial, average squared force, Laplacian energy. Despite fact ...

2006
M. Scott Shell Pablo G. Debenedetti Athanassios Z. Panagiotopoulos

We apply conformal solution theory and extend to mixtures a recently derived equation of state for glass-forming liquids. The equation of state is based on the statistical properties of the multidimensional potential energy surface as a function of a macroscopic system’s degrees of freedom (energy landscape), and allows the calculation of an ideal glass transition locus, along which the configu...

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