Molecular dynamics simulations study on the melting process of n-heptane layer(s) adsorbed on the graphite (001) surface

2006 ◽  
Vol 600 (6) ◽  
pp. 1213-1220 ◽  
Author(s):  
Hua Yang ◽  
Ze-Sheng Li ◽  
Zhong-Yuan Lu ◽  
Chia-Chung Sun
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Process ◽  
Dynamics Simulations

scholarly journals Effects of nonstoichiometry in the melting process ofY2O3from molecular dynamics simulations

1999 ◽  
Vol 59 (17) ◽  
pp. 11303-11307 ◽  
Author(s):  
Luis Javier Álvarez ◽  
Miguel Angel San Miguel ◽  
José Antonio Odriozola
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Process ◽  
Dynamics Simulations

ANALYSIS OF THE MELTING PROCESS OF THE 14-PARTICLE MORSE CLUSTER THROUGH THE ATOMIC EQUIVALENCE INDEXES

2013 ◽  
Vol 27 (20) ◽  
pp. 1350142 ◽  
Author(s):  
SHI-WEI REN ◽  
YAN-ZHONG HAO
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Process ◽  
Basic Structure ◽  
Cluster Exchange ◽  
Morse Clusters ◽  
Time Periods ◽  
Dynamics Simulations ◽  
Short Time

In this paper, by using the standard microcanonical molecular-dynamics simulations, the melting processes of the 14-particle Morse clusters are investigated. The three steps melting process found in 2004 by one of the authors of this paper are analyzed further by the atomic equivalence indexes. The properties of the structure of the cluster in different melting processes are explored by the atomic equivalence indexes. It is found that in the melting process for most of the time the cluster keeps the basic structure frame similar to that in the solid-like state while there are very short time periods when the particles of the cluster exchange their locations.

Calculation of Melting Curve of Aluminum under Pressure through Molecular Dynamics Simulations

2011 ◽  
Vol 421 ◽  
pp. 151-155
Author(s):  
Jin Xi Li ◽  
Zhi Qiang Han
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Curve ◽  
Melting Process ◽  
Phase Method ◽  
Experiment Data ◽  
Two Phase ◽  
Dynamics Simulations ◽  
Solid Liquid ◽  
Good Agreement

The melting curve is an important thermodynamic property in studies of solid-liquid phase transitions. It can be calculated via molecular dynamics simulations. We simulated the melting process of pure Al with three methods, the heat-until-it-melts (HUM) method, the two-phase method and the hysteresis method. The results calculated via HUM method is approximately 20% higher than experiment data while the results calculated via two-phase method and hysteresis method are in good agreement with experiment data.

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