Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4–, [dcbpy = (4,4’-dicarboxy-2,2’-bipyridine)], via ab initio molecular dynamics

2021 ◽  
Author(s):  
Fulvio Perrella ◽  
Alessio Petrone ◽  
Nadia Rega
Keyword(s):  
Molecular Dynamics ◽  
Optical Properties ◽  
Ab Initio ◽  
Direct Observation ◽  
Environmental Effects ◽  
Ab Initio Molecular Dynamics ◽  
Protic Solvents

Environmental effects can drastically influence the optical properties and photoreactivity of molecules, particularly in the presence of polar and/or protic solvents. In this work we investigate a negatively charged Ru(II)...

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations

2018 ◽  
Vol 20 (34) ◽  
pp. 21988-21998 ◽  
Author(s):  
Guilherme C. Q. da Silva ◽  
Thiago M. Cardozo ◽  
Giovanni W. Amarante ◽  
Charlles R. A. Abreu ◽  
Bruno A. C. Horta
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Solvent Effects ◽  
Trichloroacetic Acid ◽  
Ab Initio Molecular Dynamics ◽  
Aprotic Solvents ◽  
Protic Solvents ◽  
Dynamics Simulations ◽  
Kinetics Of

The kinetics of trichloroacetic acid (TCA) decarboxylation strongly depends on the solvent in which it occurs, proceeding faster in polar aprotic solvents compared to protic solvents.

Tunable electronic and optical properties in buckling non-lamellar B3S monolayer

2021 ◽  
Author(s):  
Shaohua Lu ◽  
Yiyuan Cai ◽  
X. J. Hu
Keyword(s):  
Molecular Dynamics ◽  
Optical Properties ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Spectrum Analysis ◽  
First Principles ◽  
Phonon Spectrum ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
First Principles Calculations

We propose a novel polymorph of hexagonal B3S monolayer by combing structure swarm intelligence and first-principles calculations. Phonon spectrum analysis and ab initio molecular dynamics simulation indicate that the new...

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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