Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni(II)

AbstractIn this paper we show how molecular dynamics simulation can improve comprehension of structure and dynamics of water solvent around heavy cations. In particular, metal-water radial distribution function obtained from molecular dynamics can be used into EXAFS equation to improve the experimental signal fitting. Here we show results on structure and dynamics of Co

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

First‐principles molecular‐dynamics simulation of liquid CsPb

The Journal of Chemical Physics ◽

10.1063/1.470590 ◽

1995 ◽

Vol 103 (12) ◽

pp. 5031-5040 ◽

Cited By ~ 35

Author(s):

G. A. de Wijs ◽

G. Pastore ◽

A. Selloni ◽

W. van der Lugt

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

First Principles Molecular Dynamics

Download Full-text

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

Download Full-text

First-principles molecular dynamics simulation of the Ca2UO2(CO3)3 complex in water

Dalton Transactions ◽

10.1039/c5dt04576b ◽

2016 ◽

Vol 45 (24) ◽

pp. 9812-9819 ◽

Cited By ~ 17

Author(s):

Chad Priest ◽

Ziqi Tian ◽

De-en Jiang

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Ca Ions ◽

Hydrogen Bonding Network ◽

First Principles Molecular Dynamics

First principles molecular dynamics simulation reveals the structure and solvation of the Ca2UO2(CO3)3 complex in water and the hydrogen bonding network that differentiates the two Ca ions.

Download Full-text