Coalescence kinetics of bare and hydrogen-coated silicon nanoparticles: A molecular dynamics study

2005 ◽  
Vol 71 (16) ◽  
Author(s):  
T. Hawa ◽  
M. R. Zachariah
Keyword(s):  
Molecular Dynamics ◽  
Silicon Nanoparticles ◽  
Kinetics Of

scholarly journals Morphology, energetics and growth kinetics of diphenylalanine fibres

2021 ◽  
Author(s):  
Phillip Mark Rodger ◽  
Caroline Montgomery ◽  
Giovanni Costantini ◽  
Alison Rodger
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Growth Kinetics ◽  
Dynamics Simulations ◽  
Kinetics Of

The formation and stability of diphenylalanine fibres are studied by combining molecular dynamics simulations with microscopy and spectroscopy experiments, quantitatively detailing their morphology, energetics and growth kinetics.

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Mechanisms and kinetics of initial pyrolysis and combustion reactions of 1,1-diamino-2,2-dinitroethylene from density functional tight-binding molecular dynamics simulations

2019 ◽  
Vol 97 (11) ◽  
pp. 795-804 ◽  
Author(s):  
Dong Xiang ◽  
Weihua Zhu
Keyword(s):  
Activation Energy ◽  
Molecular Dynamics ◽  
Density Functional ◽  
Tight Binding ◽  
Combustion Process ◽  
Exponential Factor ◽  
Three Stages ◽  
Dynamics Simulations ◽  
Combustion Processes ◽  
Kinetics Of

The density functional tight-binding molecular dynamics approach was used to study the mechanisms and kinetics of initial pyrolysis and combustion reactions of isolated and multi-molecular FOX-7. Based on the thermal cleavage of bridge bonds, the pyrolysis process of FOX-7 can be divided into three stages. However, the combustion process can be divided into five decomposition stages, which is much more complex than the pyrolysis reactions. The vibrations in the mean temperature contain nodes signifying the formation of new products and thereby the transitions between the various stages in the pyrolysis and combustion processes. Activation energy and pre-exponential factor for the pyrolysis and combustion reactions of FOX-7 were obtained from the kinetic analysis. It is found that the activation energy of its pyrolysis and combustion reactions are very low, making both take place fast. Our simulations provide the first atomic-level look at the full dynamics of the complicated pyrolysis and combustion process of FOX-7.

Coarse-grained molecular dynamics modeling of the kinetics of lamellar block copolymer defect annealing

2016 ◽  
Vol 15 (1) ◽  
pp. 013508 ◽  
Author(s):  
Andrew J. Peters ◽  
Richard A. Lawson ◽  
Benjamin D. Nation ◽  
Peter J. Ludovice ◽  
Clifford L. Henderson
Keyword(s):  
Molecular Dynamics ◽  
Block Copolymer ◽  
Coarse Grained ◽  
Dynamics Modeling ◽  
Defect Annealing ◽  
Molecular Dynamics Modeling ◽  
Kinetics Of ◽  
Coarse Grained Molecular Dynamics

scholarly journals Kinetics of Hydrogen Generation from Oxidation of Hydrogenated Silicon Nanocrystals in Aqueous Solutions

Nanomaterials ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 1413 ◽  
Author(s):  
Gauhar Mussabek ◽  
Sergei A. Alekseev ◽  
Anton I. Manilov ◽  
Sergii Tutashkonko ◽  
Tetyana Nychyporuk ◽  
...  
Keyword(s):  
Silicon Nanocrystals ◽  
Silicon Nanoparticles ◽  
Hydrogen Generation ◽  
Hydrogen Release ◽  
Water Molecules ◽  
Hydrogen Energy ◽  
Hydrogenated Silicon ◽  
Energy Applications ◽  
Kinetics Of ◽  
Silicon Nanopowders

Hydrogen generation rate is one of the most important parameters which must be considered for the development of engineering solutions in the field of hydrogen energy applications. In this paper, the kinetics of hydrogen generation from oxidation of hydrogenated porous silicon nanopowders in water are analyzed in detail. The splitting of the Si-H bonds of the nanopowders and water molecules during the oxidation reaction results in powerful hydrogen generation. The described technology is shown to be perfectly tunable and allows us to manage the kinetics by: (i) varying size distribution and porosity of silicon nanoparticles; (ii) chemical composition of oxidizing solutions; (iii) ambient temperature. In particular, hydrogen release below 0 °C is one of the significant advantages of such a technological way of performing hydrogen generation.

Size Dependence of the Melting Point of Silicon Nanoparticles: Molecular Dynamics and Thermodynamic Simulation

2019 ◽  
Vol 53 (7) ◽  
pp. 947-953 ◽  
Author(s):  
I. V. Talyzin ◽  
M. V. Samsonov ◽  
V. M. Samsonov ◽  
M. Yu. Pushkar ◽  
V. V. Dronnikov
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Silicon Nanoparticles ◽  
Size Dependence ◽  
Thermodynamic Simulation
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