Temperature dependence of vibrational modes of CH3CC(ads) and I(ads) coadsorbed on Ag(111): Ab initio molecular dynamics approach

2012 ◽  
Vol 33 (13) ◽  
pp. 1274-1283 ◽  
Author(s):  
Jyh Shing Lin ◽  
Shao-Yu Lu ◽  
Po-Jung Tseng ◽  
Wen-Chi Chou
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Temperature Dependence ◽  
Ab Initio Molecular Dynamics ◽  
Vibrational Modes

AB INITIO MOLECULAR DYNAMICS SIMULATIONS ON LOCAL STRUCTURE AND ELECTRONIC PROPERTIES IN LIQUID Sb FROM 913 K TO 1193 K

2013 ◽  
Vol 27 (05) ◽  
pp. 1350012 ◽  
Author(s):  
QING-HAI HAO ◽  
Y. D. LI ◽  
XIANG-SHAN KONG ◽  
C. S. LIU
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
Order Parameter ◽  
Bond Order ◽  
Ab Initio Molecular Dynamics ◽  
Wave Number ◽  
Cluster Properties ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations on liquid Sb have been carried out at five different temperatures from 913 K to 1193 K. We have investigated the temperature dependence of structure properties including structural factor S(Q), pair correlation function g(r), bond-angle distribution function g3(θ), cluster properties and bond order parameter Q4 and Q6. A shoulder was reproduced in the high wave number side of the first peak in the S(Q) implying that the residual structure units of crystalline Sb remain in liquid Sb . There is a noticeable bend at around 1023 K in the temperature dependence of the first-peak height of S(Q), the cluster properties and bond order parameter Q4, respectively, indicating that an abnormal structural change may occur at 973–1023 K.

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.

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