计算地球科学

2024

• Y Zhang, X Liu*, ACT van Duin, X Lu, EJ Meijer. Development and validation of a general-purpose ReaxFF reactive force field for earth material modeling. The Journal of Chemical Physics 2024,160, 094103.

• Y Zhang, X Liu*, X Lu, R Wang. Understanding the unique geochemical behavior of Sc in the interaction with clay minerals.American Mineralogist 2024, 109, 167-173.

• P Gao, X Liu, Z Guo, C Tournassat. Influence of Fe(II), Fe(III) and Al(III) isomorphic substitutions on acid-base properties of edge surfaces of cis-vacant montmorillonite: Insights from first-principles. American Mineralogist 2024, 109, 1162-1170.

• C Wang, Y Zhang, X Liu*. Structure and mobility of rare earth ions in interlayer space of montmorillonite: a molecular dynamics study. Physical Chemistry Chemical Physics 2024, 26, 26012-26021

• Y Zhang, YB Zhuang, X Liu*, J Cheng, J Lützenkirchen, X Lu. Physical adsorption of OH− causes anomalous charging at oxide–water interfaces. Chemical Communications 2024, 60, 9113-9116

2023

• P Gao, X Liu*, Z Guo, C Tournassat. Acid–base properties of cis-vacant montmorillonite edge surfaces: A combined first-principles molecular dynamics and surface complexation modeling approach. Environmental science & technology 2023, 57, 1342-1352

• T Wang, JX She, Y Sun, Q Li, X Lu, W Li, X Liu*. Equilibrium Sn Isotope Fractionation among Sn-Bearing Minerals. ACS Earth and Space Chemistry 2023, 7, 2006-2018.

• M He, X Liu*, X Lu, Y Zhang, R Wang. Structure, Stability, and Acidity of the Uranyl Arsenate Dimer in Aqueous Solution. Inorganic Chemistry 2023, 62, 8729-8738.

• Y Sun, X Liu*, X Lu. Structures and transport properties of supercritical SiO₂-H₂O and NaAlSi₃O₈-H₂O fluids. American Mineralogist 2023, 108, 1871-1880.

2022

• X Liu*, C Tournassat*, S Grangeon, AG Kalinichev, Y Takahashi, M Fernandes. Molecular-level understanding of metal ion retention in clay-rich materials. Nature Reviews Earth & Environment 2022, 3, 461-476.

• Y Zhang, X Liu*, X Lu. Acidity and metal complexation of edge surface of birnessite-type MnO2: Insight from first principles simulations. The Journal of Chemical Physics 2022, 157, 224703.

• A Abdelmonem, Y Zhang, B Braunschweig*, D Gilkman, A Rumpel, W Peukert, T Begović, X Liu*, J Lützenkirchen. Adsorption of CTAB on Sapphire-c at High pH: Surface and Zeta Potential. Measurements Combined with Sum-Frequency and Second-Harmonic Generation. Langmuir 2022, 38, 3380-3391.

• X Zhang, X Liu*, T Wang, X Lu, R Wang. A molecular simulation study of Cs-Cl and Cs-F ion pairs in hydrothermal fluids. Acta Geochimica 2022, 41, 325-334.

2021

• T Wang, X Zhang, X Liu*, X Lu, R Wang. A molecular dynamics study of Li speciation in hydrothermal fluids and silicate melts. Chemical Geology 2021, 584, 120528.

• Y Zhang, X Liu*, J Cheng, X Lu. Surface Acidity and As (V) Complexation of Iron Oxyhydroxides: Insights   from First-Principles Molecular Dynamics Simulations. Environ. Sci. Technol. 2021, 55, 15921–15928.

• Y Zhang, X Liu*, J Cheng, X Lu. Interfacial structures and acidity constants of goethite from first-principles Molecular Dynamics simulations. American Mineralogist: Journal of Earth and Planetary Materials 2021, 106, 1736-1743.

• T Wang, JX She, K Yin, K Wang, Y Zhang, X Lu, X Liu*, W Li*. Sn (II) chloride speciation and equilibrium Sn isotope fractionation under hydrothermal conditions: A first principles study. Geochimica et Cosmochimica Acta 2021, 300, 25-43.

2020

• Liu X*, Tournassat C.* and Steefel CI*. Preface to Multiscale Simulation in Geochemistry. Geochimica et Cosmochimica Acta 2020, 291, 1-4.

• Zhang Y, Liu X*, Zhang C and Lu X. A combined first principles and classical molecular dynamics study of clay-soil organic matters (SOMs) interactions. Geochimica et Cosmochimica Acta 2020, 291, 110-125. 

• She JX, Wang T, Liang HD, Muhtar MN, Li W* and Liu X*. Sn isotope fractionation during volatilization of Sn (IV) chloride: laboratory experiments and quantum mechanical calculations. Geochimica et Cosmochimica Acta 2020, 269,184-202.

• Wang T, Liu X*, Sun Y, Lu X, Wang R. Coordination of Zr4+/Hf4+/Nb5+/Ta5+ in silicate melts: insight from first principles molecular dynamics simulations. Chemical Geology 2020, 555, 119814.

• Zhang X., Liu X.*, He M., Zhang Y, Sun Y. and Lu X. A molecular dynamics simulation study of KF and NaF ion pairs in hydrothermal fluids. Fluid Phase Equilibria, 2020, 518, 112625.

• Sun Y*, Zhou H, Liu X*, Yin K* and Lu X. Physical state of an early magma ocean constrained by the thermodynamics and viscosity of iron silicate liquid. Earth and Planetary Science Letters 2020, 551, 116556.

2019

• Zhang C, Liu X*, Lu X, Meijer EJ and Wang R. Understanding the heterogeneous nucleation of heavy metal phyllosilicates on clay edges with first principles molecular dynamics. Environmental Science & Technology 2019, 53, 13704-13712.

• Zhang C, Liu X*, Lu X, Meijer EJ and Wang R. An atomic-scale understanding of the initial stage of nucleation of heavy metal cations on clay edges. Geochimica et Cosmochimica Acta 2019, 248, 161-171.

2018

• Zhang C.,  Liu X. , Tinnacher RM and Tournassat C. Mechanistic Understanding of Uranyl Ion Complexation on Montmorillonite Edges: A Combined First-Principles Molecular Dynamics–Surface Complexation Modeling Approach. Environmental Science & Technology 2018, 52, 8501-8509.   

• He M.,  Liu X. , Cheng J., Lu X, Zhang C. and Wang R. Uranyl Arsenate Complexes in Aqueous Solution: Insights from First-Principles Molecular Dynamics Simulations. Inorganic chemistry 2018, 57, 5801-5809.  

• Zhang Y.,  Liu X. , Zhang C. and Lu X. Complexation of quinone species on 2: 1 dioctahedral phyllosilicate surfaces. Applied Clay Science 2018, 162, 268-275.   

• Zhang C., Liu X, Lu X. and He M. Complexation of heavy metal cations on clay edges at elevated temperatures. Chemical Geology 2018, 479, 36-46.

2017

• Zhang Chi, Liu Xiandong, Lu Xiancai, He Mengjia, Meijer Evert Jan, Wang Rucheng. 2017. Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni(II). Geochimica et Cosmochimica Acta 203, 54-68.

• Chen C., Liu X., Zhang Y., Zhang C. and Lu X. 2017. Molecular Dynamics Simulation of Alkylammonium-intercalated Vermiculites. Clays and Clay Minerals 65, 378-386.

• He M., Liu X., Lu X., Zhang C. and Wang R. 2017. Structure, acidity, and metal complexing properties of oxythioarsenites in hydrothermal solutions. Chemical Geology 471, 131-140. 

• Liu X., Lu X., Zhang Y., Zhang C. and Wang R. 2017. Complexation of carboxylate on smectites surfaces. Physical Chemistry Chemical Physics 19, 18400-18406.

• Zhang Y., Liu X., Zhang C, He M., Lu X. 2017. Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study. Minerals 7 (4), 53.

• He, M., Liu, X., Lu, X., Wang, R., 2017. Molecular simulation study on K+–Cl ion pair in geological fluids. Acta Geochimica, 1-8.

2016

•  He Mengjia, Liu Xiandong, Lu Xiancai, Zhang Chi, Wang Rucheng 2016. Structures and Acidity Constants of Silver–Sulfide Complexes in Hydrothermal Fluids: A First-Principles Molecular Dynamics Study. The Journal of Physical Chemistry A 120, 8435-8443.  

•  Liu Xiandong, Cheng, J., He, M., Lu, X., Wang, R., 2016. Acidity constants and redox potentials of uranyl ions in hydrothermal solutions. Physical Chemistry Chemical Physics 18, 26040-26048.  

•  Liu Xiandong, Cheng, J., Lu, X., He, M., Wang, R., 2016. Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics. Physical Chemistry Chemical Physics 18, 14911-14917.  

•  Zhang, C., Liu Xiandong, Lu, X., Meijer, E.J., Wang, K., He, M., Wang, R., 2016. Cadmium(II) complexes adsorbed on clay edge surfaces: insight from first principles molecular dynamics simulation. Clays and Clay Minerals 64, 337-347. 

2015

•  Liu Xiandong, Cheng Jun, Michiel Sprik, Lu Xiancai and Wang Rucheng. Interfacial structures and acidity of edge surfaces of ferruginous smectites. Geochimica et Cosmochimica Acta 2015, 168, 293-301.

•  Liu Xiandong, He Mengjia, Lu Xiancai and Wang Rucheng. Structures and acidity constants of arsenite and thioarsenite species in hydrothermal solutions. Chemical Geology 2015, 411, 192–199.

•  Liu Xiandong, Lu Xiancai, Cheng Jun, Michiel Sprik and Wang Rucheng. Temperature dependence of interfacial structures and acidity of clay edge surfaces. Geochimica et Cosmochimica Acta 2015, 160, 91-99. 

•  Liu Xiandong, Cheng Jun, Michiel Sprik. Aqueous Transition-Metal Cations as Impurities in a Wide Gap Oxide: The Cu2+/Cu+ and Ag2+/Ag+ Redox Couples Revisited. J. Phys. Chem. B, 2015, 199, 1152-1163.

•  Liu Xiandong, Li Lei, Zhang Chi, Zhang Lihu, Lu Xiancai, Wang Rucheng, 2015. Quantum Mechanical Simulations of the Interfaces Between Clay Minerals and Water. Bulletin of Mineralogy Petrology and Geochemistry 34, 453-460.

•  Cheng Jun, Liu Xiandong, VandeVondele Joost, Sprik Michiel, 2015. Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface. Electrochim. Acta 179, 658-667.

2014

•Liu Xiandong, Cheng Jun, Michiel Sprik, Lu Xiancai and Wang Rucheng. Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations. Geochimica et Cosmochimica Acta 2014, 140, 410.

•Liu Xiandong, Jun Cheng, Xiancai Lu and Rucheng Wang. Surface acidity of quartz: understanding the crystallographic control. Physical Chemistry Chemical Physics 2014,16, 26909-26916.

•Cheng Jun, Liu Xiandong, John Kattirtzi, Joost VandeVondele, Michiel Sprik. Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO2. Angewandte Chemie - International Edition. 2014, 53, 12046

•Cheng Jun, Liu Xiandong, Joost VandeVondele, Marialore Sulpizi, Michiel Sprik. Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics. Accounts of Chemical Research. 2014, 47, 3522.

2013

• Liu Xiandong, Cheng Jun, Michiel Sprik and Lu Xiancai. Solution Structures and Acidity Constants of Molybdic Acid. The Journal of Physical Chemistry Letter 2013, 4, 2926–2930.

• Liu Xiandong, Cheng Jun, Michiel Sprik, Lu Xiancai and Wang Rucheng. Understanding surface acidity of gibbsite with first principles molecular dynamics simulations. Geochimica et Cosmochimica Acta 2013, 120, 487–495.

• Liu Xiandong, Lu Xiancai, Michiel Sprik, Cheng Jun, Meijer Evert Jan and Wang Rucheng. Acidity of edge surface sites of montmorillonite and kaolinite. Geochimica et Cosmochimica Acta 2013, 117, 180-190.

•Liu Xiandong, Michiel Sprik and Cheng Jun. Hydration, acidity and metal complexing of polysulfide species: A first principles molecular dynamics study. Chemical Physics Letters. 2013, 563, 9-14.

2012

•  Liu Xiandong,  Lu Xiancai, Wang Rucheng, et al. First-principles molecular dynamics study of stepwise hydrolysis reactions of Y3+ cations. Chemical Geology. 2012, 334: 37-43.

•Liu Xiandong,  Lu Xiancai, Wang Rucheng, et al.  Atomic-scale structures of interfaces between kaolinite edges and  water. Geochimica et Cosmochimica Acta,2012, 92: 233-242.

•  Liu Xiandong, Evert Jan Meijer, Lu Xiancai and Wang Rucheng. First Principles Molecular Dynamics Insight into Fe2+ Complexes Adsorbed on Edge Surfaces of Clay Minerals. Clays and Clay Minerals, 2012, 60:341-347. (Cover article)

•  Liu Xiandong, Lu Xiancai, Wang Rucheng and Zhou Huiqun. Silver speciation in chloride-containing hydrothermal solutions from first principles molecular dynamics simulations. Chemical Geology. 2012, 294–295: 103–112.

• Liu Xiandong, Lu Xiancai, Evert Jan Meijer, Wang Rucheng and Zhou Huiqun. Atomic-scale structures of interfaces between phyllosilicate edges and water. Geochimica et Cosmochimica Acta,2012, 81: 56-68.  (Most read paper in GCA).

2011

•  Liu Xiandong, Lu Xiancai, Wang Rucheng, Evert Jan Meijer and Zhou Huiqun. Acidities of confined water in interlayer space of clay minerals. Geochimica et Cosmochimica Acta,2011, 75: 4978-4986.

•  Liu Xiandong, Lu Xiancai, Wang Rucheng, Zhou Huiqun and Xu Shijin. Speciation of gold in hydrosulphide-rich ore-forming fluids: Insights from first-principles molecular dynamics simulations. Geochimica et Cosmochimica Acta 2011, 75: 185-194.

• Liu Xiandong, Lu Xiancai, Wang Rucheng and Evert Jan Meijer. Understanding hydration of Zn(2+) in hydrothermal fluids with ab initio molecular dynamics. Physical Chemistry Chemical Physics 2011, 13: 13305-13309.

•  Zhou Qing，Lu Xiancai, Liu Xiandong, et al. Hydration of Methane intercalected in Na-smectite with distinct layer charge: an Approach from Molecular Simulation. Journal of Colloid and Interface Science 2011, 355: 237-242.

2010

• Liu Xiandong, Lu Xiancai, Wang Rucheng, Zhou Huiqun, In silico Calculation of Acidity Constants of Carbonic Acid Conformers, J Physical Chemistry A 2010. 114: 12914-12917.

•  Liu Xiandong, Lu Xiancai, Evert Jan Meijer and Wang Rucheng. Hydration mechanisms of Cu2+: tetra-, penta- or hexa-coordinated ? Physical Chemistry Chemical Physics 2010, 12: 10801-10804. 

•  Liu Xiandong, Evert Jan Meijer, Lu Xiancai and Wang Rucheng Ab initio Molecular Dynamics Study of Iron-containing Smectites. Clays and Clay Minerals, 2010, 58: 89-96.

•  Liu Xiandong, Lu Xiancai, Evert Jan Meijer, Wang Rucheng and Zhou Huiqun Acid dissociation mechanisms of Si(OH)4 and Al(H2O)63+ in aqueous solution. Geochimica et Cosmochimica Acta, 2010, 74: 510-516.

2009

•  Liu Xiandong and Evert Jan Meijer. Mechanism of Base-promoted Dehydrochlorination of Pentachloroethane: Concerted or Stepwise? J. Physical Chemistry A. 2009, 113: 3542-3544.

•  Liu Xiandong, Lu Xiancai, Wang Rucheng, Zhou Huiqun and Xu Shijin. Molecular dynamics insight into the cointercalation of HDTMA and acetate ions into smectites. American mineralogists, 2009, 94: 143-150.

2008

•  Liu Xiandong, Lu Xiancai, Wang Rucheng, Zhou Huiqun and Xu Shijin. Surface complexes of acetate on edge surfaces of 2:1 type phyllosilicate: Insights from density functional theory calculation. Geochimica et Cosmochimica Acta 2008, 72: 5896-5907.

•  Liu Xiandong, Lu Xiancai, Wang Rucheng, Zhou Huiqun and Xu Shijin. Effects of layer charge distribution on the thermodynamic and microscopic properties of Cs-smectite. Geochimica et Cosmochimica Acta 2008, 72: 1837-1847.

2007

•  Liu Xiandong, Lu Xiancai, Wang Rucheng, et al. Interlayer structures and dynamics of alkylammonium-intercalated smectites with and without water: a molecular dynamic study. Clay and clay minerals, 2007, 55: 554-564.

•  Liu Xiandong, Lu Xiancai, Yang Kan, et al. Monte Carlo simulations of surface energy of the open tetrahedral surface of 2:1-type phyllosilicate. J. Colloid Interface Sci., 2007, 307: 17-23. 

2006

•  Liu Xiandong and Lu Xiancai. A thermodynamic understanding of clay-swelling inhibition by potassium ions. Angew. Chem. Int. Ed., 2006, 45: 6300-6303. 

•  Liu Xiandong, Lu Xiancai, Hou Qingfeng, et al. Monte Carlo study of argon adsorption energy on goethite (010) facet. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2006, 281: 51-57. 

•  Liu Xiandong, Lu Xiancai, Hou Qingfeng, et al. A New Integrated Method for Characterizing Surface Energy Heterogeneity from a Single Adsorption Isotherm.J. Physical Chemistry B., 2005, 109: 15828-15834. 

侯德封奖

牛顿国际学者

Cecam访问学者

国家优青，杰青