Molecular Dynamics Study of Molten Lithium Iodide

1991 ◽  
Vol 46 (1-2) ◽  
pp. 155-159 ◽  
Author(s):  
S. Itoh ◽  
M. Konagai ◽  
K. Takahashi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
The Self ◽  
Lithium Iodide ◽  
Pair Potentials ◽  
Molten Lithium ◽  
Dynamics Simulations

AbstractThe structural and dynamic properties of molten lithium iodide are investigated at two pressures (334 MPa at 784 K and 1054 MPa at 915 K), using molecular dynamics simulations with Born- Mayer-Huggins type pair potentials. On increasing the pressure, the local packing of the ions changes from tetrahedral to octahedral, the self-exchange velocity in the coordination shells decreases by a factor of 0.031, DLi by a factor of 0.033 and D1 by a factor of 0.021.

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Sachini P. Kadaoluwa Pathirannahalage ◽  
Nastaran Meftahi ◽  
Aaron Elbourne ◽  
Alessia C. G. Weiss ◽  
Chris F. McConville ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Systematic Comparison ◽  
Water Models ◽  
Dynamics Simulations

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

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.

Simulation study on the structural and dynamic properties of ethanol confined in nanochannels

2020 ◽  
Vol 44 (29) ◽  
pp. 12595-12602
Author(s):  
Xiuting Chen ◽  
Jianzhuo Zhu ◽  
Chao Xu ◽  
Qiuming Peng ◽  
Xingyuan Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Dynamic Properties ◽  
Dynamics Simulations

The structural and dynamic properties of ethanol molecules in nanochannels of various diameters have been studied using molecular dynamics simulations.

Molecular dynamics study of di-CF4 based reverse micelles in supercritical CO2

2016 ◽  
Vol 18 (42) ◽  
pp. 29156-29163 ◽  
Author(s):  
Bing Liu ◽  
Xinpeng Tang ◽  
Wenjing Fang ◽  
Xiaoqi Li ◽  
Jun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Reverse Micelles ◽  
Supercritical Co2 ◽  
Aggregation Behavior ◽  
The Self ◽  
Dynamics Simulations ◽  
Self Aggregation

Molecular dynamics simulations are performed to investigate the self-aggregation behavior of di-CF4 based reverse micelles in supercritical CO2, and stable and spherical reverse micelles are formed.

scholarly journals Probing the self-assembly dynamics and internal structure of amphiphilic hyaluronic acid conjugates by fluorescence spectroscopy and molecular dynamics simulations

Soft Matter ◽  
2018 ◽  
Vol 14 (23) ◽  
pp. 4762-4771 ◽  
Author(s):  
Denis Svechkarev ◽  
Alexander Kyrychenko ◽  
William M. Payne ◽  
Aaron M. Mohs
Keyword(s):  
Molecular Dynamics ◽  
Hyaluronic Acid ◽  
Fluorescence Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Internal Structure ◽  
Self Assembly ◽  
The Self ◽  
Dynamics Simulations

Side substituents on the hyaluronic acid backbone determine the morphology and hydration of the HA-derived nanoparticles hydrophobic domains.

scholarly journals Molecular dynamics simulations of the self-organization of side-chain decorated polyaromatic conjugation molecules: phase separated lamellar and columnar structures and dispersion behaviors in toluene solvent

RSC Advances ◽  
2018 ◽  
Vol 8 (20) ◽  
pp. 11134-11144 ◽  
Author(s):  
Lanyan He ◽  
Pingmei Wang ◽  
Lipeng He ◽  
Zhou Qu ◽  
Jianhui Luo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Md Simulations ◽  
The Self ◽  
Self Organization ◽  
Side Chain ◽  
Dynamics Simulations

The self-organization of five model side-chain decorated polyaromatic asphaltene molecules with or without toluene solvent was investigated by means of molecular dynamic (MD) simulations.

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