Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations

Sungwook Hong; Adri C. T. van Duin

doi:10.1021/acs.jpcc.6b00786

Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b00786 ◽

2016 ◽

Vol 120 (17) ◽

pp. 9464-9474 ◽

Cited By ~ 50

Author(s):

Sungwook Hong ◽

Adri C. T. van Duin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Carbon Coating ◽

Aluminum Nanoparticles ◽

Scale Analysis ◽

Dynamics Simulations

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Molecular Dynamics Simulations of the Melting of Aluminum Nanoparticles†

The Journal of Physical Chemistry A ◽

10.1021/jp053318s ◽

2006 ◽

Vol 110 (4) ◽

pp. 1518-1523 ◽

Cited By ~ 137

Author(s):

Saman Alavi ◽

Donald L. Thompson

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Aluminum Nanoparticles ◽

Dynamics Simulations

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Atomic-scale analysis of martensitic transformation in titanium alloyed with vanadium Part II: molecular dynamics simulations

Materials Science and Engineering A ◽

10.1016/0921-5093(95)09893-3 ◽

1996 ◽

Vol 205 (1-2) ◽

pp. 153-165 ◽

Cited By ~ 18

Author(s):

M. Grujicic ◽

P. Dang

Keyword(s):

Molecular Dynamics ◽

Martensitic Transformation ◽

Molecular Dynamics Simulations ◽

Atomic Scale ◽

Scale Analysis ◽

Dynamics Simulations

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Molecular dynamics simulations of aluminum nanoparticles adsorbed by ethanol molecules using the ReaxFF reactive force field

Computational Materials Science ◽

10.1016/j.commatsci.2018.04.054 ◽

2018 ◽

Vol 151 ◽

pp. 95-105 ◽

Cited By ~ 10

Author(s):

Junpeng Liu ◽

Pingan Liu ◽

Mengjun Wang

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Aluminum Nanoparticles ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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Large-Scale Analysis of 48 DNA and 48 RNA Tetranucleotides Studied by 1 μs Explicit-Solvent Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00899 ◽

2015 ◽

Vol 11 (12) ◽

pp. 5906-5917 ◽

Cited By ~ 20

Author(s):

Michael V. Schrodt ◽

Casey T. Andrews ◽

Adrian H. Elcock

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Large Scale ◽

Scale Analysis ◽

Large Scale Analysis ◽

Explicit Solvent ◽

Dynamics Simulations

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Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles

The Journal of Physical Chemistry B ◽

10.1021/jp046196x ◽

2005 ◽

Vol 109 (1) ◽

pp. 209-214 ◽

Cited By ~ 26

Author(s):

Saman Alavi ◽

John W. Mintmire ◽

Donald L. Thompson

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Aluminum Nanoparticles ◽

Dynamics Simulations

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Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive Force Field

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b04650 ◽

2015 ◽

Vol 119 (31) ◽

pp. 17876-17886 ◽

Cited By ~ 65

Author(s):

Sungwook Hong ◽

Adri C.T. van Duin

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Aluminum Nanoparticles ◽

Reactive Force ◽

Reactive Force Field ◽

Reaxff Reactive Force Field ◽

Dynamics Simulations

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The relationship between water bridges and the polyproline II conformation: a large-scale analysis of molecular dynamics simulations and crystal structures

Protein Engineering Design and Selection ◽

10.1093/protein/gzp069 ◽

2009 ◽

Vol 23 (1) ◽

pp. 27-33 ◽

Cited By ~ 16

Author(s):

Peter B. Law ◽

Valerie Daggett

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Crystal Structures ◽

Large Scale ◽

Scale Analysis ◽

Polyproline Ii ◽

Large Scale Analysis ◽

Dynamics Simulations ◽

The Relationship ◽

Water Bridges

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Correction to Large-Scale Analysis of 48 DNA and 48 RNA Tetranucleotides Studied by 1 μs Explicit-Solvent Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00595 ◽

2018 ◽

Vol 14 (12) ◽

pp. 6744-6745 ◽

Cited By ~ 1

Author(s):

Michael V. Schrodt ◽

Casey T. Andrews ◽

Adrian H. Elcock

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Large Scale ◽

Scale Analysis ◽

Large Scale Analysis ◽

Explicit Solvent ◽

Dynamics Simulations

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The effect of heating rate on the sintering of aluminum nanospheres

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06669a ◽

2021 ◽

Author(s):

Jun Jiang ◽

Pengwan Chen ◽

Jiali Qiu ◽

Weifu Sun ◽

Sergei A. Chizhik ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Heating Rate ◽

Aluminum Nanoparticles ◽

Heating Rates ◽

Dynamics Simulations

Molecular dynamics simulations have been performed to study the influence of five different heating rates on the sintering of aluminum nanoparticles with a diameter of 4-10 nm, mainly by studying...

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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