Depth-Dependent Dissociation of Nitric Acid at an Aqueous Surface: Car−Parrinello Molecular Dynamics

The Journal of Physical Chemistry A ◽

10.1021/jp808533y ◽

2009 ◽

Vol 113 (7) ◽

pp. 1295-1307 ◽

Author(s):

Shuzhi Wang ◽

Roberto Bianco ◽

James T. Hynes

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Aqueous Surface

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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 ◽

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

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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

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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 ◽

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

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Dissociation of nitric acid at an aqueous surface: Large amplitude motions in the contact ion pair to solvent-separated ion pair conversion

Physical Chemistry Chemical Physics ◽

10.1039/c002299n ◽

2010 ◽

Vol 12 (29) ◽

pp. 8241 ◽

Author(s):

Shuzhi Wang ◽

Roberto Bianco ◽

James T. Hynes

Keyword(s):

Nitric Acid ◽

Large Amplitude ◽

Ion Pair ◽

Contact Ion Pair ◽

Large Amplitude Motions ◽

Aqueous Surface

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Interfacial activity of nitric acid at the water–supercritical CO2 interface: a molecular dynamics investigation

New Journal of Chemistry ◽

10.1039/b106628e ◽

2002 ◽

Vol 26 (2) ◽

pp. 229-233 ◽

Author(s):

Rachel Schurhammer ◽

Georges Wipff

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Supercritical Co2 ◽

Interfacial Activity

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Insight into nitric acid extraction and aggregation of N, N, N’, N’-Tetraoctyl diglycolamide (TODGA) in organic solutions by molecular dynamics simulation

Separation Science and Technology ◽

10.1080/01496395.2018.1445107 ◽

2018 ◽

Vol 53 (9) ◽

pp. 1361-1371 ◽

Author(s):

Meena B Singh ◽

Suneha R Patil ◽

Aishwarya A Lohi ◽

Vilas G. Gaikar

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Acid Extraction ◽

Nitric Acid Extraction ◽

Organic Solutions ◽

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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 ◽

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

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Influence of Nitric Acid on Uranyl Nitrate Association in Aqueous Solutions: A Molecular Dynamics Simulation Study

Solvent Extraction and Ion Exchange ◽

10.1080/07366290903409092 ◽

2010 ◽

Vol 28 (1) ◽

pp. 1-18 ◽

Author(s):

Xianggui Ye ◽

R. Bryan Smith ◽

Shengting Cui ◽

Valmor de Almeida ◽

Bamin Khomami

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Molecular Dynamics Simulation ◽

Aqueous Solutions ◽

Simulation Study ◽

Uranyl Nitrate ◽

Dynamics Simulation

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Direct ab initio molecular dynamics study of the protonation of nitric acid

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00261-5 ◽

2001 ◽

Vol 338 (4-6) ◽

pp. 353-360 ◽

Author(s):

Yasuyuki Ishikawa ◽

R.C. Binning

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Ab Initio ◽

Ab Initio Molecular Dynamics

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Ab initio Direct Molecular Dynamics Studies of Atmospheric Reactions: Interconversion of Nitronium Ion and Nitric Acid in Small Water Clusters

Computational Chemistry: Reviews of Current Trends ◽

10.1142/9789812776815_0006 ◽

2002 ◽

pp. 187-244 ◽

Author(s):

Yasuyuki Ishikawa ◽

R. C. Binning

Keyword(s):

Molecular Dynamics ◽

Nitric Acid ◽

Ab Initio ◽

Water Clusters ◽

Atmospheric Reactions ◽

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