Molecular dynamics simulation and theoretical study on heat capacities of supercritical H2O/CO2 mixtures

2020 ◽  
Vol 299 ◽  
pp. 112133 ◽  
Author(s):  
Xueming Yang ◽  
Yiyu Feng ◽  
Jianghao Jin ◽  
Yuanbin Liu ◽  
Bingyang Cao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Theoretical Study ◽  
Heat Capacities ◽  
Dynamics Simulation

Thermal expansion and heat capacities of AgBr and AgCl at solid and liquid phases from molecular dynamics simulation

2015 ◽  
Vol 29 (14) ◽  
pp. 1550091 ◽  
Author(s):  
Ü. Akdere
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Molecular Dynamics Simulation ◽  
Silver Chloride ◽  
Linear Thermal Expansion ◽  
Anomalous Behavior ◽  
Heat Capacities ◽  
Constant Volume ◽  
Dynamics Simulation ◽  
Liquid Phases

Classical molecular dynamics simulation calculations of silver bromide, AgBr, and silver chloride, AgCl. in constant volume–energy (NVE) and constant pressure–temperature (NPT) ensembles have been performed. The temperature dependence of linear thermal expansion and molar heat capacities at constant volume and pressure have been presented at solid and liquid phases. The anomalous behavior of these properties about 200 K below the melting temperatures has been analyzed within the frame of the onset of the transition to the superionic phase.

Tolman length of the simple droplet: theoretical study and molecular dynamics simulation

2020 ◽  
Author(s):  
Cui Shu-Wen ◽  
Wei Jiu-An ◽  
Li Qiang ◽  
Liu Wei-Wei ◽  
Qian Ping ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Theoretical Study ◽  
Dynamics Simulation ◽  
Tolman Length

Theoretical Study of Alkanedithiolated Gold Clusters

2012 ◽  
Vol 1371 ◽  
Author(s):  
J. M. Cabrera-Trujillo ◽  
R. Jiménez-Cataño
Keyword(s):  
Molecular Dynamics ◽  
Gold Nanoparticles ◽  
Molecular Dynamics Simulation ◽  
Room Temperature ◽  
Theoretical Study ◽  
Gold Cluster ◽  
Gold Clusters ◽  
Dynamics Simulation ◽  
Temperature Structure ◽  
Reactive Molecular Dynamics

ABSTRACTA reactive molecular dynamics simulation study on the structure, energetics, and chemistry of alkanethiolated gold cluster is presented. Through very recent reactive molecular dynamics force-fields developed by Järvi et al. [1], chemical reactions of alkanedithiolates and star-like shape gold nanoparticles are studied throughout octanedithiolates and stellated cuboctahedral gold clusters models [2] at room temperature. Structure, energetics, reactants, and some products of the reactions are preliminarily analyzed up to 25 ps. In general, preliminary results of this work are in agreement with those reported in the review by Love et al. [3].

Theoretical Study on the Interaction between Shuffle 60° Dislocation and Hexavacancy in Silicon

2012 ◽  
Vol 602-604 ◽  
pp. 861-865
Author(s):  
Kang You Zhong ◽  
Qing Yuan Meng ◽  
Zhi Fu Yang
Keyword(s):  
Molecular Dynamics ◽  
Shear Stress ◽  
Molecular Dynamics Simulation ◽  
Linear Relationship ◽  
Critical Stress ◽  
Theoretical Study ◽  
Dynamics Simulation ◽  
Regular Chain ◽  
Critical Resolved Shear Stress ◽  
Weber Potential

The interaction of the shuffle 60° dislocation with a regular chain of hexavacancies was investigated via the molecular dynamics simulation with Stillinger-Weber potential. The results show that an attraction exists between the shuffle 60° dislocation and hexavacany. The attraction energy is dependent obviously upon the hexavacancy concentration. The dislocation can overcome the pinning of vacancies under a critical resolved shear stress, and a linear relationship is found between the critical stress and hexavacancy concentration.

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