Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation

2018 ◽  
Vol 20 (10) ◽  
pp. 7007-7013 ◽  
Author(s):  
Thi H. Ho ◽  
Yoshiyuki Kawazoe ◽  
Hung M. Le
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Energy ◽  
Ab Initio ◽  
Cross Section ◽  
Minimum Energy ◽  
Energy Threshold ◽  
Ab Initio Molecular Dynamics ◽  
Encapsulation Process

The encapsulation of Li+–C60 has been shown to be dependent on inletting kinetic energy of Li+, and shooting angle, and the minimum energy threshold for penetrating is ∼6.6 eV.

scholarly journals Correction: Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation

2018 ◽  
Vol 20 (41) ◽  
pp. 26786-26786
Author(s):  
Thi H. Ho ◽  
Yoshiyuki Kawazoe ◽  
Hung M. Le
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Cross Section ◽  
Chem Phys ◽  
Ab Initio Molecular Dynamics ◽  
Encapsulation Process ◽  
Phys Chem Chem Phys

Correction for ‘Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation’ by Thi H. Ho et al., Phys. Chem. Chem. Phys., 2018, 20, 7007–7013.

ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS

2009 ◽  
Vol 01 (03) ◽  
pp. 469-482 ◽  
Author(s):  
S. JUN ◽  
S. PENDURTI ◽  
I.-H. LEE ◽  
S. Y. KIM ◽  
H. S. PARK ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Energy Surface ◽  
Atomic System ◽  
Minimum Energy ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Least Action Principle ◽  
Least Action ◽  
Long Time

Action-derived molecular dynamics (ADMD) is a numerical method to search for minimum-energy dynamic pathways on the potential-energy surface of an atomic system. The method is based on Hamilton's least-action principle and has been developed for problems of activated processes, rare events, and long-time simulations. In this paper, ADMD is further extended to incorporate ab initio total-energy calculations, which enables the detailed electronic analysis of transition states as well as the exploration of energy landscapes. Three numerical examples are solved to demonstrate the capability of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected to circumvent the severe time-scale limitation of conventional ab intio MD simulations.

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.

scholarly journals Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics

ACS Omega ◽  
2021 ◽  
Author(s):  
Khagendra Baral ◽  
Saro San ◽  
Ridwan Sakidja ◽  
Adrien Couet ◽  
Kumar Sridharan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Dependent ◽  
Temperature Dependent Properties
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