Ab initio molecular dynamics study of the hydrogen diffusion in sodium and lithium hydrides

2009 ◽  
Vol 106 (1) ◽  
pp. 016104 ◽  
Author(s):  
M. Ramzan ◽  
R. Ahuja
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Hydrogen Diffusion ◽  
Ab Initio Molecular Dynamics

Effects of Chlorine on Aluminum Refining: A Review and an Ab Initio Molecular Dynamics Study

2011 ◽  
Vol 467-469 ◽  
pp. 1404-1409 ◽  
Author(s):  
Yan Liu ◽  
Bao De Sun ◽  
Jun Wang ◽  
Yong Bing Dai
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Hydrogen Diffusion ◽  
Liquid Aluminum ◽  
Refining Process ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Dynamics Calculations ◽  
Comprehensive Introduction ◽  
Diffusion Of Hydrogen

A comprehensive introduction of current aluminum refining technology is reviewed in this work especially the effects of chlorine on refining process is discussed. The mechanism of chlorine on improving hydrogen diffusion has been studied by ab initio molecular dynamics calculations and we obtain the diffusivity of hydrogen in liquid aluminum which is in agreement with the experimental data. It can be concluded that the diffusion of hydrogen in aluminum melts can be enhanced on the presence of chlorine.

Hydrogen diffusion in aluminum melts: An ab initio molecular dynamics study

2012 ◽  
Vol 27 (3) ◽  
pp. 560-567 ◽  
Author(s):  
Yang Liu ◽  
Yongbing Dai ◽  
Jun Wang ◽  
Da Shu ◽  
Baode Sun
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Hydrogen Diffusion ◽  
Ab Initio Molecular Dynamics

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

scholarly journals A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

2021 ◽  
Vol 22 (9) ◽  
pp. 4378
Author(s):  
Anna Helena Mazurek ◽  
Łukasz Szeleszczuk ◽  
Dariusz Maciej Pisklak
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Small Amplitude ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Mechanical ◽  
Time Step ◽  
Noticeable Effect ◽  
Nmr Parameters ◽  
Mechanical Methods ◽  
Simulation Time

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations.

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