First-principles quantum molecular-dynamics study of the vibrations of icosahedralC60

1991 ◽  
Vol 44 (8) ◽  
pp. 4052-4055 ◽  
Author(s):  
G. B. Adams ◽  
J. B. Page ◽  
O. F. Sankey ◽  
K. Sinha ◽  
J. Menendez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Quantum Molecular Dynamics

Ab Initio Multiple Spawning:  Photochemistry from First Principles Quantum Molecular Dynamics

2000 ◽  
Vol 104 (22) ◽  
pp. 5161-5175 ◽  
Author(s):  
M. Ben-Nun ◽  
Jason Quenneville ◽  
Todd J. Martínez
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
First Principles ◽  
Quantum Molecular Dynamics ◽  
Multiple Spawning

scholarly journals First-principles quantum molecular dynamics study of TixZr1−xN(111)/SiNy heterostructures and comparison with experimental results

2014 ◽  
Vol 15 (2) ◽  
pp. 025007 ◽  
Author(s):  
Volodymyr Ivashchenko ◽  
Stan Veprek ◽  
Alexander Pogrebnjak ◽  
Bogdan Postolnyi
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Experimental Results ◽  
Quantum Molecular Dynamics

Theoretical studies of structural stability at high pressure

1995 ◽  
Vol 73 (5-6) ◽  
pp. 253-257 ◽  
Author(s):  
John S. Tse ◽  
Dennis D. Klug
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
First Principles ◽  
High Pressures ◽  
Structural Phase ◽  
Md Simulations ◽  
Quantum Molecular Dynamics ◽  
First Principles Calculations ◽  
Quantum Mechanical Effects ◽  
Structural Memory

Theoretical methods are indispensible for the study of matter at high pressure. In the last decade the development of accurate intermolecular potentials and the methodologies in classical molecular dynamics (MD) simulations have greatly facililated the applications of these methods to the study of structural phase transformamtions of solids at high pressures. More recently, it has been possible to incorporate quantum mechanical effects into MD calculations. This method eliminates a great deal of empiricism. These first principles calculations have not only reproduced the experimental results for phase transformations but also provided detailed mechanisms and in some cases predicted new structures that may be found at high pressures. The success of MD calculations is illustrated through a review of our studies of pressure-induced amorphization and phase transitions in SiO2 and TiO2, and the structural memory effect in several materials. Current applications using quantum molecular dynamics on ice are discussed.

Sticking to (first) principles: quantum molecular dynamics and Bayesian probabilistic methods to simulate aquatic pollutant absorption spectra

2016 ◽  
Vol 18 (8) ◽  
pp. 1068-1077 ◽  
Author(s):  
Kasidet Trerayapiwat ◽  
Nathan Ricke ◽  
Peter Cohen ◽  
Alex Poblete ◽  
Holly Rudel ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectra ◽  
First Principles ◽  
Probabilistic Methods ◽  
Quantum Molecular Dynamics ◽  
Excitation Energies ◽  
Aquatic Photochemistry ◽  
The Relationship

This work explores the relationship between theoretically predicted excitation energies and experimental molar absorption spectra as they pertain to environmental aquatic photochemistry.

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

scholarly journals Electrical Breakdown Mechanism of Transformer Oil with Water Impurity: Molecular Dynamics Simulations and First-Principles Calculations

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 123
Author(s):  
Bin Cao ◽  
Ji-Wei Dong ◽  
Ming-He Chi
Keyword(s):  
Molecular Dynamics ◽  
Thermal Diffusion ◽  
First Principles ◽  
Electrical Breakdown ◽  
Transformer Oil ◽  
Water Molecules ◽  
Conducting Channel ◽  
Breakdown Mechanism ◽  
Water Impurity ◽  
Dynamics Simulations

Water impurity is the essential factor of reducing the insulation performance of transformer oil, which directly determines the operating safety and life of a transformer. Molecular dynamics simulations and first-principles electronic-structure calculations are employed to study the diffusion behavior of water molecules and the electrical breakdown mechanism of transformer oil containing water impurities. The molecular dynamics of an oil-water micro-system model demonstrates that the increase of aging acid concentration will exponentially expedite thermal diffusion of water molecules. Density of states (DOS) for a local region model of transformer oil containing water molecules indicates that water molecules can introduce unoccupied localized electron-states with energy levels close to the conduction band minimum of transformer oil, which makes water molecules capable of capturing electrons and transforming them into water ions during thermal diffusion. Subsequently, under a high electric field, water ions collide and impact on oil molecules to break the molecular chain of transformer oil, engendering carbonized components that introduce a conduction electronic-band in the band-gap of oil molecules as a manifestation of forming a conductive region in transformer oil. The conduction channel composed of carbonized components will be eventually formed, connecting two electrodes, with the carbonized components developing rapidly under the impact of water ions, based on which a large number of electron carriers will be produced similar to “avalanche” discharge, leading to an electrical breakdown of transformer oil insulation. The water impurity in oil, as the key factor for forming the carbonized conducting channel, initiates the electric breakdown process of transformer oil, which is dominated by thermal diffusion of water molecules. The increase of aging acid concentration will significantly promote the thermal diffusion of water impurities and the formation of an initial conducting channel, accounting for the degradation in dielectric strength of insulating oil containing water impurities after long-term operation of the transformer.

scholarly journals Thermal conductivity and transport modes in glassy GeTe4 by first-principles molecular dynamics

2019 ◽  
Vol 3 (10) ◽  
Author(s):  
Thuy-Quynh Duong ◽  
Carlo Massobrio ◽  
Guido Ori ◽  
Mauro Boero ◽  
Evelyne Martin
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
First Principles ◽  
Transport Modes ◽  
First Principles Molecular Dynamics

Thermophysical properties of liquid molybdenum in the near-critical region using quantum molecular dynamics

2021 ◽  
Vol 103 (18) ◽  
Author(s):  
D. V. Minakov ◽  
M. A. Paramonov ◽  
P. R. Levashov
Keyword(s):  
Molecular Dynamics ◽  
Thermophysical Properties ◽  
Critical Region ◽  
Quantum Molecular Dynamics

Dipole excitation of Li6 and Be9 studied with an extended quantum molecular dynamics model

2021 ◽  
Vol 103 (5) ◽  
Author(s):  
Bo-Song Huang ◽  
Yu-Gang Ma
Keyword(s):  
Molecular Dynamics ◽  
Quantum Molecular Dynamics ◽  
Dynamics Model ◽  
Dipole Excitation
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