Complexation of copper in acetate-rich low-temperature hydrothermal fluids: Evidence from ab initio molecular dynamics simulations

Chemical Geology ◽

10.1016/j.chemgeo.2017.11.009 ◽

2018 ◽

Vol 476 ◽

pp. 100-118 ◽

Author(s):

Feng Lai ◽

Liangming Liu ◽

Wei Cao

Keyword(s):

Molecular Dynamics ◽

Low Temperature ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Copper complexation and solubility in high-temperature hydrothermal fluids: A combined study by Raman, X-ray fluorescence, and X-ray absorption spectroscopies and ab initio molecular dynamics simulations

Chemical Geology ◽

10.1016/j.chemgeo.2018.07.018 ◽

2018 ◽

Vol 494 ◽

pp. 69-79 ◽

Author(s):

Christian Schmidt ◽

Anke Watenphul ◽

Sandro Jahn ◽

Ilona Schäpan ◽

Lea Scholten ◽

...

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

Copper Complexation ◽

Dynamics Simulations ◽

X Ray Absorption

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Silver complexation in chlorine- and sulfur-rich hydrothermal fluids: Insight from ab initio molecular dynamics simulations

Chemical Geology ◽

10.1016/j.chemgeo.2021.120684 ◽

2021 ◽

pp. 120684

Author(s):

Feng Lai ◽

Shaohao Zou ◽

Deru Xu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Complexation of gold in S3−-rich hydrothermal fluids: Evidence from ab-initio molecular dynamics simulations

Chemical Geology ◽

10.1016/j.chemgeo.2013.03.019 ◽

2013 ◽

Vol 347 ◽

pp. 34-42 ◽

Author(s):

Yuan Mei ◽

David M. Sherman ◽

Weihua Liu ◽

Joël Brugger

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Gold solubility in alkaline and ammonia-rich hydrothermal fluids: Insights from ab initio molecular dynamics simulations

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2019.12.031 ◽

2020 ◽

Vol 291 ◽

pp. 62-78 ◽

Author(s):

Yuan Mei ◽

Weihua Liu ◽

Joël Brugger ◽

Qiushi Guan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Gold Solubility

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Speciation and thermodynamic properties of zinc in sulfur-rich hydrothermal fluids: Insights from ab initio molecular dynamics simulations and X-ray absorption spectroscopy

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2016.01.031 ◽

2016 ◽

Vol 179 ◽

pp. 32-52 ◽

Author(s):

Yuan Mei ◽

Barbara Etschmann ◽

Weihua Liu ◽

David M. Sherman ◽

Denis Testemale ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Absorption Spectroscopy ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption

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The dissociation mechanism and thermodynamic properties of HCl(aq) in hydrothermal fluids (to 700 °C, 60 kbar) by ab initio molecular dynamics simulations

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2018.01.017 ◽

2018 ◽

Vol 226 ◽

pp. 84-106 ◽

Author(s):

Yuan Mei ◽

Weihua Liu ◽

Joël Brugger ◽

David M. Sherman ◽

Julian D. Gale

Keyword(s):

Molecular Dynamics ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

Dissociation Mechanism ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

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The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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