First-principles molecular dynamics simulation study on Ti4+ ion in aqueous sulfuric acid

Yoong-Kee Choe; Eiji Tsuchida; Kazuya Tokuda; Jun Otsuka; Yoshihiro Saito; Atsunobu Masuno; Hiroyuki Inoue

doi:10.1063/5.0038061

First-principles molecular dynamics simulation study on Ti4+ ion in aqueous sulfuric acid

AIP Advances ◽

10.1063/5.0038061 ◽

2021 ◽

Vol 11 (3) ◽

pp. 035224

Author(s):

Yoong-Kee Choe ◽

Eiji Tsuchida ◽

Kazuya Tokuda ◽

Jun Otsuka ◽

Yoshihiro Saito ◽

...

Keyword(s):

Molecular Dynamics ◽

Sulfuric Acid ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

First Principles ◽

Dynamics Simulation ◽

Aqueous Sulfuric Acid ◽

First Principles Molecular Dynamics

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NH4+ Resides Inside the Water 20-mer Cage As Opposed to H3O+, Which Resides on the Surface: A First Principles Molecular Dynamics Simulation Study

Journal of Chemical Theory and Computation ◽

10.1021/ct200486c ◽

2011 ◽

Vol 7 (11) ◽

pp. 3461-3465 ◽

Cited By ~ 7

Author(s):

Soohaeng Yoo Willow ◽

N. Jiten Singh ◽

Kwang S. Kim

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

First Principles ◽

Dynamics Simulation ◽

First Principles Molecular Dynamics

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Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study

Physical Chemistry Chemical Physics ◽

10.1039/c2cp22325b ◽

2012 ◽

Vol 14 (14) ◽

pp. 4884 ◽

Cited By ~ 9

Author(s):

Bhabani S. Mallik ◽

I-F. William Kuo ◽

Laurence E. Fried ◽

J. Ilja Siepmann

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

First Principles ◽

Dynamics Simulation ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics simulation study on electrolytes for use in redox flow battery

10.1063/1.5012311 ◽

2017 ◽

Author(s):

Yoong-Kee Choe ◽

Eiji Tsuchida ◽

Kazuya Tokuda ◽

Jun Ootsuka ◽

Yoshihiro Saito ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

First Principles ◽

Dynamics Simulation ◽

Redox Flow Battery ◽

Flow Battery ◽

First Principles Molecular Dynamics

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Electrical property of a sulfuric acid–water mixture from the first-principles molecular dynamics simulation

Computer Physics Communications ◽

10.1016/j.cpc.2007.02.029 ◽

2007 ◽

Vol 177 (1-2) ◽

pp. 38-39 ◽

Cited By ~ 1

Author(s):

Yoong-Kee Choe ◽

Eiji Tsuchida ◽

Tamio Ikeshoji

Keyword(s):

Molecular Dynamics ◽

Sulfuric Acid ◽

Molecular Dynamics Simulation ◽

Electrical Property ◽

First Principles ◽

Dynamics Simulation ◽

Acid Water ◽

Water Mixture ◽

First Principles Molecular Dynamics

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The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation

International Journal of Electrochemical Science ◽

10.20964/2018.03.71 ◽

2018 ◽

pp. 2430-2440 ◽

Cited By ~ 2

Author(s):

Haitao Wang ◽

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

High Temperature Water ◽

Temperature Water ◽

First Principles Molecular Dynamics

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Formation of Gold Nanowires with Impurities: A First-Principles Molecular Dynamics Simulation

Physical Review Letters ◽

10.1103/physrevlett.98.096102 ◽

2007 ◽

Vol 98 (9) ◽

Cited By ~ 25

Author(s):

Eduardo Anglada ◽

José A. Torres ◽

Félix Yndurain ◽

José M. Soler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Gold Nanowires ◽

First Principles Molecular Dynamics

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Insight into the Solvation Structure of Tetraglyme-Based Electrolytes via First-Principles Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b07098 ◽

2018 ◽

Vol 122 (43) ◽

pp. 10014-10022 ◽

Cited By ~ 4

Author(s):

Yang Sun ◽

Ikutaro Hamada

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Solvation Structure ◽

Insight Into ◽

First Principles Molecular Dynamics

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Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation

Molecular Simulation ◽

10.1080/08927020802162892 ◽

2008 ◽

Vol 34 (10-15) ◽

pp. 961-965 ◽

Cited By ~ 6

Author(s):

Jingcheng Xu ◽

Jijun Zhao ◽

Lizhong Sun

Keyword(s):

Molecular Dynamics ◽

Thermal Decomposition ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Thermal Decomposition Behaviour ◽

Decomposition Behaviour ◽

First Principles Molecular Dynamics

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First-Principles Molecular Dynamics Simulation of the Chemical Degradation of Polymer Electrolyte Membranes

ECS Meeting Abstracts ◽

10.1149/ma2012-02/21/2144 ◽

2012 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Polymer Electrolyte ◽

First Principles ◽

Polymer Electrolyte Membranes ◽

Chemical Degradation ◽

Dynamics Simulation ◽

Electrolyte Membranes ◽

First Principles Molecular Dynamics

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Study on micro-structure and transport properties of KF-NaF-AlF3-Al2O3 system by first-principles molecular dynamics simulation

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2020.109546 ◽

2020 ◽

Vol 235 ◽

pp. 109546

Author(s):

Hui Guo ◽

Jie Li ◽

Hongliang Zhang ◽

Jiawei Luo ◽

Jingkun Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Transport Properties ◽

First Principles ◽

Dynamics Simulation ◽

Micro Structure ◽

First Principles Molecular Dynamics

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