Shock-induced hotspot formation in amorphous and crystalline 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX): A molecular dynamics comparative study

Chunyu Li; Michael N. Sakano; Alejandro Strachan

doi:10.1063/5.0055998

Shock-induced hotspot formation in amorphous and crystalline 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane (HMX): A molecular dynamics comparative study

Journal of Applied Physics ◽

10.1063/5.0055998 ◽

2021 ◽

Vol 130 (5) ◽

pp. 055902

Author(s):

Chunyu Li ◽

Michael N. Sakano ◽

Alejandro Strachan

Keyword(s):

Molecular Dynamics ◽

Comparative Study

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Nanoindentation of single-crystal and polycrystalline yttria-stabilized zirconia: A comparative study by experiments and molecular dynamics simulations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2021.160336 ◽

2021 ◽

pp. 160336

Author(s):

Jianli Zhou ◽

Zhenjun Jiao ◽

Jin Zhang ◽

Zheng Zhong

Keyword(s):

Molecular Dynamics ◽

Comparative Study ◽

Single Crystal ◽

Molecular Dynamics Simulations ◽

Yttria Stabilized Zirconia ◽

Stabilized Zirconia ◽

Dynamics Simulations

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A comparative study between dissipative particle dynamics and molecular dynamics for simple- and complex-geometry flows

The Journal of Chemical Physics ◽

10.1063/1.2018635 ◽

2005 ◽

Vol 123 (10) ◽

pp. 104107 ◽

Cited By ~ 57

Author(s):

Eric E. Keaveny ◽

Igor V. Pivkin ◽

Martin Maxey ◽

George Em Karniadakis

Keyword(s):

Molecular Dynamics ◽

Comparative Study ◽

Complex Geometry ◽

Dissipative Particle Dynamics ◽

Particle Dynamics

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Comparative study of 3D-RISM theory and molecular dynamics calculations for the free-energy landscape of a hydrated dipeptide

Molecular Simulation ◽

10.1080/08927022.2017.1342128 ◽

2017 ◽

Vol 43 (13-16) ◽

pp. 1406-1411 ◽

Cited By ~ 1

Author(s):

Hiroshi Iwasaki ◽

Satoshi Yamaguchi ◽

Shinichi Miura

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Comparative Study ◽

Energy Landscape ◽

Free Energy Landscape ◽

Molecular Dynamics Calculations

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Comparative Study of Force Fields for Molecular Dynamics Simulations of α-Glycine Crystal Growth from Solution

Crystal Growth & Design ◽

10.1021/cg100906s ◽

2010 ◽

Vol 10 (12) ◽

pp. 5146-5158 ◽

Cited By ~ 34

Author(s):

Daniel W. Cheong ◽

Yi Di Boon

Keyword(s):

Molecular Dynamics ◽

Crystal Growth ◽

Comparative Study ◽

Molecular Dynamics Simulations ◽

Force Fields ◽

Growth From Solution ◽

Dynamics Simulations

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Molecular Dynamics Simulation of Tri-n-butyl-Phosphate Liquid: A Force Field Comparative Study

The Journal of Physical Chemistry B ◽

10.1021/jp207089e ◽

2011 ◽

Vol 116 (1) ◽

pp. 305-313 ◽

Cited By ~ 33

Author(s):

Shengting Cui ◽

Valmor F. de Almeida ◽

Benjamin P. Hay ◽

Xianggui Ye ◽

Bamin Khomami

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Comparative Study ◽

Force Field ◽

Dynamics Simulation

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Computation of Gibbs Free Energies of Hydration for Simple Aromatic Molecules: A Comparative Study Using Monte Carlo and Molecular Dynamics Computer Simulation Techniques

The Journal of Physical Chemistry ◽

10.1021/jp9525797 ◽

1996 ◽

Vol 100 (10) ◽

pp. 4256-4260 ◽

Cited By ~ 13

Author(s):

Tiziana Z. Mordasini Denti ◽

Thomas C. Beutler ◽

Wilfred F. van Gunsteren ◽

François Diederich

Keyword(s):

Molecular Dynamics ◽

Computer Simulation ◽

Monte Carlo ◽

Comparative Study ◽

Free Energies ◽

Aromatic Molecules ◽

Simulation Techniques ◽

Computer Simulation Techniques

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A comparative study on enhancement of mechanical and tribological properties of nitrile rubber composites reinforced by different functionalized graphene sheets: Molecular dynamics simulations

Polymer Composites ◽

10.1002/pc.25819 ◽

2020 ◽

Author(s):

Jianzheng Cui ◽

Jing Zhao ◽

Shijie Wang ◽

Yunlong Li

Keyword(s):

Molecular Dynamics ◽

Comparative Study ◽

Molecular Dynamics Simulations ◽

Tribological Properties ◽

Nitrile Rubber ◽

Graphene Sheets ◽

Functionalized Graphene ◽

Rubber Composites ◽

Mechanical And Tribological Properties ◽

Dynamics Simulations

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Ab initio molecular dynamics of electron transfer from gallic acid to small radicals: A comparative study between hydroxyl and nitrogen dioxide radicals

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.05.002 ◽

2018 ◽

Vol 1135 ◽

pp. 6-10 ◽

Cited By ~ 3

Author(s):

Laure Lespade

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Comparative Study ◽

Nitrogen Dioxide ◽

Ab Initio ◽

Gallic Acid ◽

Ab Initio Molecular Dynamics

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Comparative Study on Molecular Dynamics Simulation Methods of Mechanical Properties of Tricalcium Silicate and Dicalcium Silicate

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/772/1/012099 ◽

2020 ◽

Vol 772 ◽

pp. 012099

Author(s):

Yuhuan Bu ◽

Wenxiang Du

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Comparative Study ◽

Tricalcium Silicate ◽

Dicalcium Silicate ◽

Dynamics Simulation ◽

Simulation Methods

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A comparative study of proton migration in water and deuteron transport in heavy water by means of mixed quantum/classical molecular dynamics simulation

Chemical Physics Letters ◽

10.1016/s0009-2614(00)01186-6 ◽

2000 ◽

Vol 331 (2-4) ◽

pp. 224-228 ◽

Cited By ~ 3

Author(s):

Dirk Zahn ◽

Jürgen Brickmann

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Comparative Study ◽

Heavy Water ◽

Dynamics Simulation ◽

Classical Molecular Dynamics ◽

Proton Migration

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