Local Structure Evolution and its Connection to Thermodynamic and Transport Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Water Mixtures by Molecular Dynamics Simulations

Xiujuan Zhong; Zhen Fan; Zhiping Liu; Dapeng Cao

doi:10.1021/jp3001543

Local Structure Evolution and its Connection to Thermodynamic and Transport Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate and Water Mixtures by Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp3001543 ◽

2012 ◽

Vol 116 (10) ◽

pp. 3249-3263 ◽

Cited By ~ 53

Author(s):

Xiujuan Zhong ◽

Zhen Fan ◽

Zhiping Liu ◽

Dapeng Cao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Local Structure ◽

Structure Evolution ◽

Thermodynamic And Transport Properties ◽

Dynamics Simulations

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Deep learning-driven molecular dynamics simulations of molten carbonates: 1. Local structure and transport properties of molten Li2CO3-Na2CO3 system

Ionics ◽

10.1007/s11581-021-04429-8 ◽

2022 ◽

Author(s):

Taixi Feng ◽

Bo Yang ◽

Guimin Lu

Keyword(s):

Molecular Dynamics ◽

Deep Learning ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Local Structure ◽

Molten Carbonates ◽

Dynamics Simulations

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Structure, thermodynamic, and transport properties of molten Mg2SiO4: Molecular dynamics simulations and model EOS

American Mineralogist ◽

10.2138/am.2009.3087 ◽

2009 ◽

Vol 94 (5-6) ◽

pp. 693-703 ◽

Cited By ~ 20

Author(s):

G. B. Martin ◽

F. J. Spera ◽

M. S. Ghiorso ◽

D. Nevins

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Thermodynamic And Transport Properties ◽

Dynamics Simulations

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Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.9b09729 ◽

2019 ◽

Vol 123 (51) ◽

pp. 11014-11025 ◽

Cited By ~ 12

Author(s):

Alper T. Celebi ◽

Thijs J. H. Vlugt ◽

Othonas A. Moultos

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Thermodynamic And Transport Properties ◽

Dynamics Simulations

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Structure, thermodynamic and transport properties of CaAl2Si2O8 liquid. Part I: Molecular dynamics simulations

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2009.08.011 ◽

2009 ◽

Vol 73 (22) ◽

pp. 6918-6936 ◽

Cited By ~ 26

Author(s):

Frank J. Spera ◽

Dean Nevins ◽

Mark Ghiorso ◽

Ian Cutler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Liquid Part ◽

Thermodynamic And Transport Properties ◽

Dynamics Simulations

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Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations

Molecular Physics ◽

10.1080/00268976.2012.670280 ◽

2012 ◽

Vol 110 (11-12) ◽

pp. 1139-1152 ◽

Cited By ~ 21

Author(s):

Eleni Androulaki ◽

Niki Vergadou ◽

Javier Ramos ◽

Ioannis G. Economou

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Thermodynamic And Transport Properties ◽

Dynamics Simulations

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Understanding Structural and Transport Properties of Dissolved Li 2 S 8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.202000555 ◽

2021 ◽

Vol 22 (4) ◽

pp. 419-429

Author(s):

Tianyuan Hu ◽

Yanlei Wang ◽

Feng Huo ◽

Hongyan He ◽

Suojiang Zhang

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Liquid Electrolytes ◽

Dynamics Simulations

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Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c07581 ◽

2021 ◽

Author(s):

Yong Zhang ◽

Edward J. Maginn

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Aqueous Electrolytes ◽

Dynamics Simulations

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Presence of Intra-helical Salt-Bridge in Loop E Half-Helix Can Influence the Transport Properties of AQP1 and GlpF Channels: Molecular Dynamics Simulations of In Silico Mutants

The Journal of Membrane Biology ◽

10.1007/s00232-018-0054-7 ◽

2018 ◽

Vol 252 (1) ◽

pp. 17-29 ◽

Cited By ~ 1

Author(s):

Alok Jain ◽

Ravi Kumar Verma ◽

Ramasubbu Sankararamakrishnan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

In Silico ◽

Salt Bridge ◽

Dynamics Simulations

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Thermal transport properties of graphyne nanotube and carbon nanotube hybrid structure: nonequilibrium molecular dynamics simulations

Journal of Materials Science ◽

10.1007/s10853-017-1548-x ◽

2017 ◽

Vol 53 (2) ◽

pp. 1310-1317 ◽

Cited By ~ 7

Author(s):

Guangping Lei ◽

Hantao Liu

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Molecular Dynamics Simulations ◽

Transport Properties ◽

Thermal Transport ◽

Hybrid Structure ◽

Nonequilibrium Molecular Dynamics ◽

Thermal Transport Properties ◽

Dynamics Simulations

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Molecular dynamics simulations on local structure and diffusion in liquid TixAl1−x alloys

Physica B Condensed Matter ◽

10.1016/j.physb.2011.07.030 ◽

2011 ◽

Vol 406 (20) ◽

pp. 3938-3941 ◽

Cited By ~ 4

Author(s):

J.H. Xia ◽

C.S. Liu ◽

Z.F. Cheng ◽

D.P. Shi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Local Structure ◽

Dynamics Simulations ◽

And Diffusion

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