Combustion of 1,5-Dinitrobiuret (DNB) in the Presence of Nitric Acid Using ReaxFF Molecular Dynamics Simulations

Michael F. Russo; Dmitry Bedrov; Shashank Singhai; Adri C. T. van Duin

doi:10.1021/jp403511q

Combustion of 1,5-Dinitrobiuret (DNB) in the Presence of Nitric Acid Using ReaxFF Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp403511q ◽

2013 ◽

Vol 117 (38) ◽

pp. 9216-9223 ◽

Cited By ~ 9

Author(s):

Michael F. Russo ◽

Dmitry Bedrov ◽

Shashank Singhai ◽

Adri C. T. van Duin

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

Download Full-text

Molecular Dynamics Simulations, Reaction Pathway and Mechanism Dissection, and Kinetics Modeling of the Nitric Acid Oxidation of Dicyanamide and Dicyanoborohydride Anions

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c07823 ◽

2020 ◽

Vol 124 (49) ◽

pp. 11175-11188

Author(s):

Wenjing Zhou ◽

Jianbo Liu ◽

Steven D. Chambreau ◽

Ghanshyam L. Vaghjiani

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Molecular Dynamics Simulations ◽

Reaction Pathway ◽

Acid Oxidation ◽

Kinetics Modeling ◽

Dynamics Simulations ◽

Nitric Acid Oxidation

Download Full-text

Experimental, density function theory calculations and molecular dynamics simulations to investigate the adsorption of some thiourea derivatives on iron surface in nitric acid solutions

Applied Surface Science ◽

10.1016/j.apsusc.2010.04.085 ◽

2010 ◽

Vol 256 (22) ◽

pp. 6753-6763 ◽

Cited By ~ 64

Author(s):

K.F. Khaled

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Molecular Dynamics Simulations ◽

Function Theory ◽

Density Function Theory ◽

Acid Solutions ◽

Thiourea Derivatives ◽

Nitric Acid Solutions ◽

Dynamics Simulations ◽

Experimental Density

Download Full-text

Thermophysical properties of energetic ionic liquids/nitric acid mixtures: Insights from molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.4819903 ◽

2013 ◽

Vol 139 (10) ◽

pp. 104503 ◽

Cited By ~ 6

Author(s):

Justin B. Hooper ◽

Grant D. Smith ◽

Dmitry Bedrov

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Nitric Acid ◽

Molecular Dynamics Simulations ◽

Thermophysical Properties ◽

Dynamics Simulations ◽

Energetic Ionic Liquids

Download Full-text

ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion

Modelling and Simulation in Materials Science and Engineering ◽

10.1088/0965-0393/23/7/074007 ◽

2015 ◽

Vol 23 (7) ◽

pp. 074007 ◽

Cited By ~ 7

Author(s):

Michael R Weismiller ◽

Chad E Junkermeier ◽

Michael F Russo ◽

Michael R Salazar ◽

Dmitry Bedrov ◽

...

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Molecular Dynamics Simulations ◽

Intermediate Species ◽

Dynamics Simulations

Download Full-text

Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations

Theoretical Chemistry Accounts ◽

10.1007/s00214-017-2057-3 ◽

2017 ◽

Vol 136 (3) ◽

Cited By ~ 1

Author(s):

Chanisorn Ngaojampa ◽

Tsutomu Kawatsu ◽

Yuki Oba ◽

Nawee Kungwan ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Nitric Acid ◽

Formic Acid ◽

Molecular Dynamics Simulations ◽

Quantum Molecular Dynamics ◽

Dynamics Simulations

Download Full-text

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

Download Full-text

Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

Download Full-text

ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

Download Full-text

Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Dynamics Simulations

Download Full-text

Assessment of all-atom potentials for modeling membranes: molecular dynamics simulations of solid and liquid alkanes and crystals of phospholipid fragments

Journal de Chimie Physique ◽

10.1051/jcp/1997941482 ◽

1997 ◽

Vol 94 ◽

pp. 1482-1502 ◽

Cited By ~ 27

Author(s):

DJ Tobias ◽

K Tu ◽

ML Klein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Liquid Alkanes

Download Full-text