南京大学 地球科学与工程学院

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  • 个人简历
 
  • 2012-2014,   剑桥大学,理论与计算化学中心,牛顿国际学者

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


    获奖及荣誉


     侯德封奖

     优秀青年基金

     Newton International Fellow

     全国百篇优秀博士论文奖(2011)

     CECAM ATOSIM Scholar

    社会兼职

       Associate Editor of Clays and Clay Minerals

       Editorial board member of Minerals


    主要教学情况

     1. 地球信息学导论 (Co. with Lu)
     2. 原子模拟方法:原理与应用 (Summer school; Co. with Lu and Zhou)


    研究方向

        Exploring nature and organizing knowledge with chips and algorithms

        1. Reactivity at mineral-water interfaces
        2. Rare events simulations
        3. Advanced mineral materials
        4. Vibration spectra
        5. Coordination chemistry in geofluids


    科研项目

        •  蒙皂石-水界面质子传递反应的量子分子动力学研究
        •  粘土矿物界面过程的分子模拟
        •  成矿流体中金属离子络合物的量子力学研究


    代表性论著

    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.    

    •     Zhang Yingchun,  Liu Xiandong, Zhang Chi, He Mengjia, Lu Xiancai. 2017. Interlayer Structures and Dynamics

    of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study. Minerals 7 (4), 53.    


    2016  

    •  He Mengjia,  Liu Xiandong , Lu Xiancai, Wang Rucheng. 2016. Molecular simulation study on K+–Cl- ion pair in geological fluids. Acta Geochimica, 1-8.    

    •  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. 


    Collaborations

    Prof. Michiel Sprik, University of Cambridge

    Dr. Jun Cheng, University of Aberdeen

    Prof. Evert Jan Meijer, University of Amsterdam

    Dr. Lizhe Zhu, HKUST


    其他(可改名)