刘显东
职称： 教授
岗位： 仅研究系列选择
联系电话：
办公地址： 地科院466
电子邮件： xiandongliu@nju.edu.cn
课题组链接：


个人简介


教育经历

2008-2009 阿姆斯特丹大学Van't Hoff 研究所，计算化学组，访问博士生
2004-2009 南京大学，地球科学系，研究生，获理学博士学位
2000-2004 南京大学，地球科学系，本科，获理学学士学位



工作经历
2012-2014 剑桥大学，理论与计算化学中心，牛顿国际****

2010-2010欧洲原子分子模拟中心****
2009-至今 南京大学，地球科学与工程学院



学术兼职
Clays and Clay Minerals 副主编（Associate Editor）

Geochimica et Cosmochimica Acta 副主编（Associate Editor）





研究方向

计算矿物学、计算地球化学
?矿物表界面物理化学
?地质流体、熔体的分子模拟
?成矿元素配位地球化学






开授课程
1. 地球信息学导论
2. 原子模拟方法：原理与应用



科研项目



学术成果
2020


?Liu X*,Tournassat C.* and Steefel CI*.Preface to Multiscale Simulation in Geochemistry.Geochimica et Cosmochimica Acta2020, 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 Acta2020, 291, 110-125.
?She JX, Wang T, Liang HD, Muhtar MN, Li W* andLiu X*. Sn isotope fractionation during volatilization of Sn (IV) chloride: laboratory experiments and quantum mechanical calculations.Geochimica et Cosmochimica Acta2020, 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 Geology2020, 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 Letters2020, 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 & Technology2019, 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 Acta2019, 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 & Technology2018, 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 chemistry2018, 57, 5801-5809.
?Zhang Y.,Liu X., Zhang C. and Lu X. Complexation of quinone species on 2: 1 dioctahedral phyllosilicate surfaces.Applied Clay Science2018, 162, 268-275.
?Zhang C.,Liu X, Lu X. and He M. Complexation of heavy metal cations on clay edges at elevated temperatures.Chemical Geology2018, 479, 36-46.

2017
? Zhang Chi,Liu Xiandong, Lu Xiancai, He Mengjia, Meijer Evert Jan, Wang Rucheng. 2017. Surfacecomplexation of heavy metal cations on clayedges: insights from first principles molecular dynamics simulation of Ni(II).Geochimica et Cosmochimica Acta203,54-68.
?Chen C., Liu X., Zhang Y., Zhang C. and Lu X. 2017. Molecular Dynamics Simulation of Alkylammonium-intercalated Vermiculites.Clays and Clay Minerals65, 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 Geology471, 131-140.
?Liu X., Lu X., Zhang Y., Zhang C. and Wang R. 2017. Complexation of carboxylate on smectites surfaces.Physical Chemistry Chemical Physics19, 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.Minerals7 (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 Rucheng2016. Structures and Acidity Constants ofSilver–Sulfide Complexes in Hydrothermal Fluids: A First-Principles Molecular Dynamics Study.The Journal ofPhysical ChemistryA 120, 8435-8443.
? Liu Xiandong, Cheng, J., He, M., Lu, X., Wang, R., 2016.Acidity constants and redox potentials of uranyl ions inhydrothermal solutions.Physical Chemistry Chemical Physics18, 26040-26048.
? Liu Xiandong,Cheng, J., Lu, X., He, M., Wang, R., 2016. Redox potentials of aryl derivatives from hybridfunctionalbased first principles molecular dynamics.Physical Chemistry Chemical Physics18, 14911-14917.
? Zhang, C.,Liu Xiandong, Lu, X., Meijer, E.J., Wang, K., He, M., Wang, R., 2016. Cadmium(II) complexesadsorbed onclay edge surfaces: insight from first principles molecular dynamics simulation.Clays and Clay Minerals64, 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 Acta2015, 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 Geology2015, 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 Acta2015, 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 Geochemistry34, 453-460.
? Cheng Jun,Liu Xiandong, VandeVondele Joost, Sprik Michiel, 2015. Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface.Electrochim. Acta179, 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 Acta2014, 140, 410.
?Liu Xiandong, Jun Cheng, Xiancai Lu and Rucheng Wang. Surface acidity of quartz: understanding the crystallographic control.Physical Chemistry Chemical Physics2014,16, 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 Letter2013, 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 Acta2013, 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 Acta2013, 117, 180-190.
?Liu Xiandong,MichielSprikand 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. (Coverarticle)
?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 andZhouHuiqun. Acidities of confined water in interlayer space of clay minerals.Geochimica et Cosmochimica Acta,2011, 75: 4978-4986.
?Liu Xiandong, Lu Xiancai, Wang Rucheng, ZhouHuiqun and XuShijin. Speciation of gold in hydrosulphide-rich ore-forming fluids: Insights from first-principles molecular dynamics simulations.Geochimica et Cosmochimica Acta2011, 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 Physics2011, 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 Science2011, 355: 237-242.
2010
?Liu Xiandong, Lu Xiancai, Wang Rucheng, Zhou Huiqun, In silico Calculation of Acidity Constants of Carbonic Acid Conformers,J Physical ChemistryA 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 Physics2010, 12: 10801-10804.
?Liu Xiandong, Evert Jan Meijer, Lu Xiancai and Wang RuchengAb 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 HuiqunAcid dissociation mechanisms of Si(OH)4 and Al(H2O)63+ in aqueous solution.Geochimica et Cosmochimica Acta, 2010, 74: 510-516.
2009
?Liu Xiandongand 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 Acta2008, 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 Acta2008, 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 Xiandongand 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.




荣誉奖励
侯德封奖
优秀青年基金
牛顿国际****（Newton International Fellow）

全国百篇优秀博士论文奖

欧洲原子分子模拟中心****（CECAM ATOSIM Scholar）




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