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Mei, Yuan, Sherman, David M., Liu, Weihua, Brugger, Joël (2013) Ab initio molecular dynamics simulation and free energy exploration of copper(I) complexation by chloride and bisulfide in hydrothermal fluids. Geochimica et Cosmochimica Acta, 102. 45-64 doi:10.1016/j.gca.2012.10.027

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Reference TypeJournal (article/letter/editorial)
TitleAb initio molecular dynamics simulation and free energy exploration of copper(I) complexation by chloride and bisulfide in hydrothermal fluids
JournalGeochimica et Cosmochimica Acta
AuthorsMei, YuanAuthor
Sherman, David M.Author
Liu, WeihuaAuthor
Brugger, JoëlAuthor
Year2013 (February)Volume102
PublisherElsevier BV
DOIdoi:10.1016/j.gca.2012.10.027Search in ResearchGate
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Mindat Ref. ID355138Long-form Identifiermindat:1:5:355138:1
GUID0
Full ReferenceMei, Yuan, Sherman, David M., Liu, Weihua, Brugger, Joël (2013) Ab initio molecular dynamics simulation and free energy exploration of copper(I) complexation by chloride and bisulfide in hydrothermal fluids. Geochimica et Cosmochimica Acta, 102. 45-64 doi:10.1016/j.gca.2012.10.027
Plain TextMei, Yuan, Sherman, David M., Liu, Weihua, Brugger, Joël (2013) Ab initio molecular dynamics simulation and free energy exploration of copper(I) complexation by chloride and bisulfide in hydrothermal fluids. Geochimica et Cosmochimica Acta, 102. 45-64 doi:10.1016/j.gca.2012.10.027
In(2013) Geochimica et Cosmochimica Acta Vol. 102. Elsevier BV

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Mei, Yuan, Liu, Weihua, Sherman, David M., Brugger, Joël (2014) Metal complexation and ion hydration in low density hydrothermal fluids: Ab initio molecular dynamics simulation of Cu(I) and Au(I) in chloride solutions (25–1000°C, 1–5000bar) Geochimica et Cosmochimica Acta, 131. 196-212 doi:10.1016/j.gca.2014.01.033
Mei, Yuan, Sherman, David M., Liu, Weihua, Etschmann, Barbara, Testemale, Denis, Brugger, Joël (2015) Zinc complexation in chloride-rich hydrothermal fluids (25–600 °C): A thermodynamic model derived from ab initio molecular dynamics. Geochimica et Cosmochimica Acta, 150. 265-284 doi:10.1016/j.gca.2014.09.023
Mei, Yuan, Etschmann, Barbara, Liu, Weihua, Sherman, David M., Barnes, Stephen J., Fiorentini, Marco L., Seward, Terry M., Testemale, Denis, Brugger, Joël (2015) Palladium complexation in chloride- and bisulfide-rich fluids: Insights from ab initio molecular dynamics simulations and X-ray absorption spectroscopy. Geochimica et Cosmochimica Acta, 161. 128-145 doi:10.1016/j.gca.2015.04.009
Mei, Yuan, Liu, Weihua, Brugger, Joël, Sherman, David M., Gale, Julian D. (2018) 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, 226. 84-106 doi:10.1016/j.gca.2018.01.017
Mei, Yuan, Liu, Weihua, Brugger, Joël, Guan, Qiushi (2020) Gold solubility in alkaline and ammonia-rich hydrothermal fluids: Insights from ab initio molecular dynamics simulations. Geochimica et Cosmochimica Acta, 291. 62-78 doi:10.1016/j.gca.2019.12.031
Mei, Yuan, Etschmann, Barbara, Liu, Weihua, Sherman, David M., Testemale, Denis, Brugger, Joël (2016) 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, 179. 32-52 doi:10.1016/j.gca.2016.01.031
Mei, Yuan, Sherman, David M., Liu, Weihua, Brugger, Joël (2013) Complexation of gold in S3−-rich hydrothermal fluids: Evidence from ab-initio molecular dynamics simulations. Chemical Geology, 347. 34-42 doi:10.1016/j.chemgeo.2013.03.019
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Sherman, David M. (2007) Complexation of Cu+ in Hydrothermal NaCl Brines: Ab initio molecular dynamics and energetics. Geochimica et Cosmochimica Acta, 71 (3) 714-722 doi:10.1016/j.gca.2006.09.015
Liu, Weihua, Etschmann, Barbara, Mei, Yuan, Guan, Qiushi, Testemale, Denis, Brugger, Joël (2020) The role of sulfur in molybdenum transport in hydrothermal fluids: Insight from in situ synchrotron XAS experiments and molecular dynamics simulations. Geochimica et Cosmochimica Acta, 290. 162-179 doi:10.1016/j.gca.2020.08.003
Guan, Qiushi, Mei, Yuan, Liu, Weihua, Brugger, Joël (2023) Different metal coordination in sub- and super-critical fluids: Do molybdenum(IV) chloride complexes contribute to mass transfer in magmatic systems?. Geochimica et Cosmochimica Acta, 354. 240-251 doi:10.1016/j.gca.2023.06.011
 
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