UO22+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach

Magali Duvail; Thomas Dumas; Amaury Paquet; Amaury Coste; Laurence Berthon; Philippe Guilbaud

doi:10.1039/c8cp07230b

UO22+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07230b ◽

2019 ◽

Vol 21 (15) ◽

pp. 7894-7906 ◽

Cited By ~ 6

Author(s):

Magali Duvail ◽

Thomas Dumas ◽

Amaury Paquet ◽

Amaury Coste ◽

Laurence Berthon ◽

...

Keyword(s):

Molecular Dynamics ◽

Solvent Extraction ◽

Force Field ◽

Polarizable Force Field

We developed a polarizable force field for unraveling the UO22+ structure in both aqueous and solvent extraction phases.

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Molecular Dynamics Study of Hydration in Ethanol−Water Mixtures Using a Polarizable Force Field†

The Journal of Physical Chemistry B ◽

10.1021/jp045438q ◽

2005 ◽

Vol 109 (14) ◽

pp. 6705-6713 ◽

Cited By ~ 199

Author(s):

Sergei Yu. Noskov ◽

Guillaume Lamoureux ◽

Benoît Roux

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Polarizable Force Field

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Frequency-dependent local field factors in dielectric liquids by a polarizable force field and molecular dynamics simulations

10.1063/1.4938814 ◽

2015 ◽

Author(s):

Nazanin Davari ◽

Shokouh Haghdani ◽

Per-Olof Åstrand

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Local Field ◽

Frequency Dependent ◽

Polarizable Force Field ◽

Dielectric Liquids ◽

Dynamics Simulations

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Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks

Journal of Computational Chemistry ◽

10.1002/jcc.25339 ◽

2018 ◽

Vol 39 (21) ◽

pp. 1682-1689 ◽

Cited By ~ 34

Author(s):

Jing Huang ◽

Justin A. Lemkul ◽

Peter K. Eastman ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Polarizable Force Field ◽

Dynamics Simulations

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Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

The Journal of Physical Chemistry B ◽

10.1021/jp905220k ◽

2009 ◽

Vol 113 (33) ◽

pp. 11463-11478 ◽

Cited By ~ 420

Author(s):

Oleg Borodin

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Polarizable Force Field ◽

Field Development ◽

Force Field Development ◽

Dynamics Simulations

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The performance of non-polarizable and polarizable force-field parameter sets for ethylene glycol in molecular dynamics simulations of the pure liquid and its aqueous mixtures

Molecular Physics ◽

10.1080/00268970701444631 ◽

2007 ◽

Vol 105 (13-14) ◽

pp. 1861-1881 ◽

Cited By ~ 44

Author(s):

D. P. Geerke ◽

W. F. van Gunsteren

Keyword(s):

Molecular Dynamics ◽

Ethylene Glycol ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Field Parameter ◽

Pure Liquid ◽

Aqueous Mixtures ◽

Polarizable Force Field ◽

Force Field Parameter ◽

Dynamics Simulations

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Solvent Reorganization Energies in A-DNA, B-DNA, and Rhodamine 6G−DNA Complexes from Molecular Dynamics Simulations with a Polarizable Force Field

The Journal of Physical Chemistry B ◽

10.1021/jp809774q ◽

2009 ◽

Vol 113 (13) ◽

pp. 4425-4434 ◽

Cited By ~ 17

Author(s):

Egor Vladimirov ◽

Anela Ivanova ◽

Notker Rösch

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Rhodamine 6G ◽

Dna Complexes ◽

Polarizable Force Field ◽

Reorganization Energies ◽

Dynamics Simulations

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Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00068 ◽

2017 ◽

Vol 13 (5) ◽

pp. 2072-2085 ◽

Cited By ~ 33

Author(s):

Justin A. Lemkul ◽

Alexander D. MacKerell

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Duplex Dna ◽

Polarizable Force Field ◽

Dynamics Simulations

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Development of a Polarizable Force Field for Molecular Dynamics Simulations of Lithium-Ion Battery Electrolytes: Sulfone-Based Solvents and Lithium Salts

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c05744 ◽

2021 ◽

Author(s):

Oleg N. Starovoytov

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Lithium Ion Battery ◽

Lithium Ion ◽

Lithium Salts ◽

Polarizable Force Field ◽

Dynamics Simulations

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Binding structures of tri-N-acetyl-β-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field

Journal of Computational Chemistry ◽

10.1002/jcc.23109 ◽

2012 ◽

Vol 34 (3) ◽

pp. 163-174 ◽

Cited By ~ 15

Author(s):

Yang Zhong ◽

Sandeep Patel

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Egg White ◽

Hen Egg White Lysozyme ◽

Polarizable Force Field ◽

Egg White Lysozyme ◽

Hen Egg White ◽

Hen Egg

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Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02270c ◽

2015 ◽

Vol 17 (39) ◽

pp. 25968-25977 ◽

Cited By ~ 11

Author(s):

Florian Thaunay ◽

Jean-Pierre Dognon ◽

Gilles Ohanessian ◽

Carine Clavaguéra

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Infrared Spectra ◽

Finite Temperature ◽

Vibrational Mode ◽

Vibrational Modes ◽

Polarizable Force Field ◽

Dynamics Simulations ◽

Mode Assignment

The Driven Molecular Dynamics approach has been adapted and associated with the AMOEBA polarizable force field to assign and visualize vibrational modes in infrared spectra obtained by molecular dynamics simulations.

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