Determination of surface tension by molecular dynamics methods for monatomic substances

2014 ◽  
Vol 10 ◽  
pp. 73-77
Author(s):  
V.L. Malyshev ◽  
D.F. Maryin ◽  
E.F. Moiseeva ◽  
N.A. Gumerov ◽  
I.Sh. Akhatov
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Surface Tension ◽  
Interaction Potential ◽  
Numerical Results ◽  
Molecular Dynamics Method ◽  
Gas System ◽  
Molecular Dynamics Methods ◽  
Dynamics Method

The results of the calculation of surface tension by the molecular dynamics method for the liquid-gas system based on the example of argon are presented in the article. The method was verified by comparing numerical results with experimental data. The results on the determination of the optimal trimming radius for the interaction potential are presented.

Molecular Dynamics of the Properties of Fluid Film Induced by Fluid-Solid Interaction Potential Strength in Wedge Nanochannel

2014 ◽  
Vol 574 ◽  
pp. 133-137
Author(s):  
Yan Jia ◽  
Ping Ge Qu
Keyword(s):  
Molecular Dynamics ◽  
Interaction Potential ◽  
Interaction Strength ◽  
Potential Interaction ◽  
Molecular Dynamics Method ◽  
Fluid Film ◽  
Potential Strength ◽  
The Impact ◽  
Fluid Solid Interaction ◽  
Dynamics Method

Molecular dynamics method is applied to study the influence of fluid-solid interaction potential on the properties of fluid film in wedge nanochannel. The pressure and density are studied for a variety of potential interaction strength between the liquid and the solid. The impact of potential interaction strength between the liquid and the solid on the pressure is limitation. The density alongydirection is affected by the potential interaction strength. As the potential interaction strength is weak, the density of liquids can be affected easily.

scholarly journals Molecular dynamics of water clusters and interaction potentials

2019 ◽  
Vol 484 (6) ◽  
pp. 659-662 ◽  
Author(s):  
E. D. Belega ◽  
D. N. Trubnikov
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Hydrogen Bonds ◽  
Potential Energy ◽  
Dynamic Characteristics ◽  
Interaction Potential ◽  
Water Clusters ◽  
Molecular Dynamics Method ◽  
Interaction Potentials ◽  
Dynamics Method

The molecular dynamics method was used to analyze the dynamic characteristics of water clusters in the solid and liquid phase. A criterion is proposed for choosing the interaction potential, which is based on the distributions of the potential energy of cluster molecules in different phases. The connection of the obtained distributions with the dynamics and structure of the hydrogen bonds’ net of the cluster is shown.

scholarly journals Фазы в октамере воды: молекулярный подход

2017 ◽  
Vol 12 (2) ◽  
pp. 487-495 ◽  
Author(s):  
Е.Д. Белега ◽  
E.D. Belega
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Interaction Potential ◽  
Point Of View ◽  
Molecular Dynamics Method ◽  
Dynamical Characteristics ◽  
Different Types ◽  
Dynamics Method

Results of modeling of phases and phase transition in the water octamer with TIP4P interaction potential from molecular point of view are presented. In the study the molecular dynamics method was applied. The advantage of using the dynamical characteristics of individual molecules in the cluster is shown, particularly, the distribution of the potential energy, to identify the phase of the cluster. The criteria for solid like and liquid like phases in the octamer are suggested and the connection isomer’s structures with dynamics are discussed. The role of different types of H-bonds (DDA- and DAA-type) in dynamical characteristics of the cluster is clarified.

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