Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

Miriam Kohagen; Philip E. Mason; Pavel Jungwirth

doi:10.1021/acs.jpcb.5b05221

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b05221 ◽

2015 ◽

Vol 120 (8) ◽

pp. 1454-1460 ◽

Cited By ~ 57

Author(s):

Miriam Kohagen ◽

Philip E. Mason ◽

Pavel Jungwirth

Keyword(s):

Molecular Dynamics ◽

Sodium Chloride ◽

Neutron Scattering ◽

Electronic Polarization ◽

Aqueous Sodium ◽

Polarization Effects

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Neutron scattering experiments on aqueous sodium chloride solutions and heavy water. Comparison to molecular dynamics and X-ray results

Journal of Molecular Structure ◽

10.1016/j.molstruc.2008.04.062 ◽

2008 ◽

Vol 892 (1-3) ◽

pp. 47-52 ◽

Cited By ~ 16

Author(s):

Salah Bouazizi ◽

Férid Hammami ◽

Salah Nasr ◽

Marie-Claire Bellissent-Funel

Keyword(s):

Molecular Dynamics ◽

Sodium Chloride ◽

Neutron Scattering ◽

Heavy Water ◽

Chloride Solutions ◽

Aqueous Sodium ◽

X Ray ◽

Sodium Chloride Solutions

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Flexibility of Elongated Sodium Dodecyl Sulfate Micelles in Aqueous Sodium Chloride: A Small-Angle Neutron Scattering Study

Langmuir ◽

10.1021/la0006216 ◽

2000 ◽

Vol 16 (26) ◽

pp. 10028-10036 ◽

Cited By ~ 75

Author(s):

L. J. Magid ◽

Z. Li ◽

P. D. Butler

Keyword(s):

Sodium Chloride ◽

Sodium Dodecyl Sulfate ◽

Neutron Scattering ◽

Small Angle ◽

Small Angle Neutron Scattering ◽

Sodium Dodecyl ◽

Aqueous Sodium ◽

Dodecyl Sulfate ◽

Scattering Study ◽

Neutron Scattering Study

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Molecular structure and dynamics of an aqueous sodium chloride solution in nano-pores between portlandite surfaces: a molecular dynamics study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05884h ◽

2016 ◽

Vol 18 (3) ◽

pp. 2059-2069 ◽

Cited By ~ 18

Author(s):

Hou Dongshuai ◽

Lu Zeyu ◽

Zhang Peng ◽

Ding Qingjun

Keyword(s):

Molecular Structure ◽

Molecular Dynamics ◽

Sodium Chloride ◽

Chloride Solution ◽

Sodium Chloride Solution ◽

Water Molecules ◽

Aqueous Sodium Chloride Solution ◽

Aqueous Sodium ◽

Structure And Dynamics

Structures of water molecules and ions in the vicinity of the surface of portlandite.

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Concentrated aqueous sodium chloride solution in clays at thermodynamic conditions of hydraulic fracturing: Insight from molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.5017166 ◽

2018 ◽

Vol 148 (22) ◽

pp. 222806 ◽

Cited By ~ 7

Author(s):

Martin Svoboda ◽

Martin Lísal

Keyword(s):

Molecular Dynamics ◽

Sodium Chloride ◽

Hydraulic Fracturing ◽

Molecular Dynamics Simulations ◽

Chloride Solution ◽

Sodium Chloride Solution ◽

Aqueous Sodium Chloride Solution ◽

Aqueous Sodium ◽

Thermodynamic Conditions ◽

Dynamics Simulations

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Molecular dynamics simulation study of ionic hydration and ion association in dilute and 1 molal aqueous sodium chloride solutions from ambient to supercritical conditions

Geochimica et Cosmochimica Acta ◽

10.1016/s0016-7037(98)00207-5 ◽

1998 ◽

Vol 62 (18) ◽

pp. 3095-3107 ◽

Cited By ~ 94

Author(s):

T. Driesner ◽

T.M. Seward ◽

I.G. Tironi

Keyword(s):

Molecular Dynamics ◽

Sodium Chloride ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Ion Association ◽

Dynamics Simulation ◽

Chloride Solutions ◽

Aqueous Sodium ◽

Sodium Chloride Solutions ◽

Ionic Hydration

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Response to Comments on “Molecular Dynamics Simulation of the Surface Tension of Aqueous Sodium Chloride: from Dilute to Highly Supersaturated Solutions and Molten Salt” by Wang et al.

10.5194/acp-2017-1013-ac1 ◽

2018 ◽

Author(s):

Xiaoxiang Wang

Keyword(s):

Molecular Dynamics ◽

Surface Tension ◽

Sodium Chloride ◽

Molecular Dynamics Simulation ◽

Molten Salt ◽

Dynamics Simulation ◽

Aqueous Sodium ◽

Supersaturated Solutions

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Molecular Dynamics Simulation of Aqueous Sodium Chloride Solution at the NaCl(001) Interface with a Polarizable Water Model

Langmuir ◽

10.1021/la011269e ◽

2002 ◽

Vol 18 (2) ◽

pp. 547-556 ◽

Cited By ~ 25

Author(s):

Enno Oyen ◽

Reinhard Hentschke

Keyword(s):

Molecular Dynamics ◽

Sodium Chloride ◽

Molecular Dynamics Simulation ◽

Chloride Solution ◽

Sodium Chloride Solution ◽

Dynamics Simulation ◽

Water Model ◽

Aqueous Sodium Chloride Solution ◽

Aqueous Sodium

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Insights on Capillary Adsorption of Aqueous Sodium Chloride Solution in the Nanometer Calcium Silicate Channel: A Molecular Dynamics Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b04367 ◽

2017 ◽

Vol 121 (25) ◽

pp. 13786-13797 ◽

Cited By ~ 23

Author(s):

Dongshuai Hou ◽

Dengke Li ◽

Jiao Yu ◽

Peng Zhang

Keyword(s):

Molecular Dynamics ◽

Sodium Chloride ◽

Calcium Silicate ◽

Chloride Solution ◽

Sodium Chloride Solution ◽

Aqueous Sodium Chloride Solution ◽

Aqueous Sodium

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Extended Lagrangian formalism applied to temperature control and electronic polarization effects in molecular dynamics simulations

Computer Physics Communications ◽

10.1016/0010-4655(95)00051-g ◽

1995 ◽

Vol 91 (1-3) ◽

pp. 253-262 ◽

Cited By ~ 15

Author(s):

D. Van Belle ◽

S.J. Wodak

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Temperature Control ◽

Lagrangian Formalism ◽

Electronic Polarization ◽

Polarization Effects ◽

Dynamics Simulations

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Molecular Dynamics Study of Supercritical Aqueous Sodium Chloride Solutions

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb20020304 ◽

2002 ◽

Vol 18 (03) ◽

pp. 207-212

Author(s):

Zhou Jian ◽

◽

Zhu Yu ◽

Wang Wen-Chuan ◽

...

Keyword(s):

Molecular Dynamics ◽

Sodium Chloride ◽

Chloride Solutions ◽

Aqueous Sodium ◽

Sodium Chloride Solutions

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