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
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
科研情况
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
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）
|
