A comparison of methods for melting point calculation using molecular dynamics simulations

2012 ◽  
Vol 136 (14) ◽  
pp. 144116 ◽  
Author(s):  
Yong Zhang ◽  
Edward J. Maginn
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Molecular Dynamics Simulations ◽  
Comparison Of Methods ◽  
Point Calculation ◽  
Dynamics Simulations

Molecular Dynamics Simulations on Melting of Aluminum

2013 ◽  
Vol 423-426 ◽  
pp. 935-938 ◽  
Author(s):  
Ji Feng Li ◽  
Xiao Ping Zhao ◽  
Jian Liu
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Molecular Dynamics Simulations ◽  
High Pressures ◽  
Ambient Pressure ◽  
Initial Porosity ◽  
Equilibrium Melting Point ◽  
Porosity Effect ◽  
Dynamics Simulations ◽  
Experimental Melting Point

Molecular dynamics simulations were performed to calculate the melting points of perfect crystalline aluminum to high pressures. Under ambientpressure, there exhibits about 20% superheating before melting compared to the experimental melting point. Under high pressures, thecalculated melting temperature increases with the pressure but at a decreasing rate, which agrees well with the Simon's melting equation. Porosity effect was also studied for aluminum crystals with various initial porosity at ambient pressure, which shows that the equilibrium melting point decreases with the initial porosity as experiments expect.

scholarly journals Addressing the discrepancy of finding the equilibrium melting point of silicon using molecular dynamics simulations

2017 ◽  
Vol 473 (2202) ◽  
pp. 20170084 ◽  
Author(s):  
Saeed Zare Chavoshi ◽  
Shuozhi Xu ◽  
Saurav Goel
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Melting Method ◽  
Molecular Systems ◽  
Equilibrium Melting Point ◽  
Wide Range ◽  
Dynamics Simulations ◽  
Solid Liquid

We performed molecular dynamics simulations to study the equilibrium melting point of silicon using (i) the solid–liquid coexistence method and (ii) the Gibbs free energy technique, and compared our novel results with the previously published results obtained from the Monte Carlo (MC) void-nucleated melting method based on the Tersoff-ARK interatomic potential (Agrawal et al. Phys. Rev. B 72 , 125206. ( doi:10.1103/PhysRevB.72.125206 )). Considerable discrepancy was observed (approx. 20%) between the former two methods and the MC void-nucleated melting result, leading us to question the applicability of the empirical MC void-nucleated melting method to study a wide range of atomic and molecular systems. A wider impact of the study is that it highlights the bottleneck of the Tersoff-ARK potential in correctly estimating the melting point of silicon.

Replica Exchange Molecular Dynamics Simulations of Coarse-Grained Polymethylmethacrylate Chains

2013 ◽  
Vol 668 ◽  
pp. 199-202
Author(s):  
Bo Du ◽  
Zi Lu Wang ◽  
Xue Hao He
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Replica Exchange ◽  
Inversion Method ◽  
Replica Exchange Molecular Dynamics ◽  
Coarse Grained Model ◽  
Experimental Values ◽  
Dynamics Simulations

Replica exchange molecular dynamics simulations of coarse-grained poly- methylmethacrylate(PMMA) chains are performed. The coarse-grained force field for PMMA is developed based on the Iterative Boltzmann Inversion method. The proposed coarse-grained model, successfully reproduced the properties of the polymer melts (especially the melting point) obtained from atomistic simulations /experimental values, opens the door to the determination of the melting point of larger polymers.

The Melting Behaviors of the Bimetallic Cluster ConCu55-n(n=0~55)

2014 ◽  
Vol 909 ◽  
pp. 32-35
Author(s):  
Qian Li ◽  
Li Liu ◽  
Ying Jin Feng ◽  
Shi Feng Zhang
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Melting Point ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Bimetallic Cluster ◽  
Saturation Point ◽  
Dynamics Simulations ◽  
Semi Empirical ◽  
Gupta Potential

The melting behaviors of ConCu55-n(n=0~55) bimetallic cluster were studied by using semi-empirical Gupta potential combined with molecular dynamics simulations. The melting point of the ConCu55-n(n=0~55) cluster shows itself the trend of going up, accompanied by the increasing of the Cobalt atomicity. However, it is between Co55 and Cu55 elementary cluster for melting point overall. Meanwhile the variation in the width of pre-melting temperature is greater, if around n0 or n55, but it is lesser nearly n55/2(namely Co and Cu at the same atomicity). In addition, the saturation point of specific heat capacity can be determined corresponding to the peak of Lindemann index.

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