Molecular Dynamics Simulations of the Local Structures and Transport Coefficients of Molten Alkali Chlorides

2014 ◽  
Vol 118 (34) ◽  
pp. 10196-10206 ◽  
Author(s):  
Jia Wang ◽  
Ze Sun ◽  
Guimin Lu ◽  
Jianguo Yu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Coefficients ◽  
Local Structures ◽  
Dynamics Simulations ◽  
Alkali Chlorides

Multiscale Simulations of Thermoelectric Properties of PBTE

2008 ◽  
Author(s):  
Bo Qiu ◽  
Hua Bao ◽  
Xiulin Ruan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermoelectric Properties ◽  
Transport Coefficients ◽  
Multiscale Simulation ◽  
Full Potential ◽  
Boltzmann Transport ◽  
Pair Potentials ◽  
Dynamics Simulations

In this paper, thermoelectric properties of bulk PbTe are calculated using first principles calculations and molecular dynamics simulations. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is first employed to calculate the PbTe band structure. The transport coefficients (Seebeck coefficient, electrical conductivity, and electron thermal conductivity) are then computed using Boltzmann transport equation (BTE) under the constant relaxation time approximation. Interatomic pair potentials in the Buckingham form are also derived using ab initio effective charges and total energy data. The effective interatomic pair potentials give excellent results on equilibrium lattice parameters and elastic constants for PbTe. The lattice thermal conductivity of PbTe is then calculated using molecular dynamics simulations with the Green-Kubo method. In the end, the figure of merit of PbTe is computed revealing the thermoelectric capability of this material, and the multiscale simulation approach is shown to have the potential to identify novel thermoelectric materials.

scholarly journals Transport coefficients for granular media from molecular dynamics simulations

1999 ◽  
Vol 60 (4) ◽  
pp. 4340-4351 ◽  
Author(s):  
C. Bizon ◽  
M. D. Shattuck ◽  
J. B. Swift ◽  
Harry L. Swinney
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Granular Media ◽  
Transport Coefficients ◽  
Dynamics Simulations

Molecular dynamics simulations of the local structures and transport properties of Na2CO3 and K2CO3

2018 ◽  
Vol 227 ◽  
pp. 555-563 ◽  
Author(s):  
Jing Ding ◽  
Gechuanqi Pan ◽  
Lichan Du ◽  
Jianfeng Lu ◽  
Weilong Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Local Structures ◽  
Dynamics Simulations
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