Xiandong Liu

发表

Acid dissociation mechanisms of Si(OH)(4) and Al(H2O)(6)(3+) in aqueous solution

Evert Jan Meijer, Xiancai Lu, E. Meijer, 2010 .

Redox potentials and acidity constants from density functional theory based molecular dynamics.

Joost VandeVondele, Michiel Sprik, Jun Cheng, 2014, Accounts of chemical research.

Surface Acidity and As(V) Complexation of Iron Oxyhydroxides: Insights from First-Principles Molecular Dynamics Simulations.

Jun Cheng, Yingchun Zhang, Xiancai Lu, 2021, Environmental science & technology.

Complexation of heavy metal cations on clay edges at elevated temperatures

Xiancai Lu, Xiandong Liu, Chi Zhang, 2017 .

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

Jun Cheng, M. Sulpizi, M. Sprik, 2015 .

Hydration, acidity and metal complexing of polysulfide species: a first principles molecular dynamics study

Jun Cheng, M. Sprik, Xiandong Liu, 2013 .

Solution Structures and Acidity Constants of Molybdic Acid

Jun Cheng, Xiancai Lu, M. Sprik, 2013 .

A thermodynamic understanding of clay-swelling inhibition by potassium ions.

Xiancai Lu, Xiandong Liu, 2006, Angewandte Chemie.

Hydration and Mobility of Interlayer Ions of (Nax, Cay)-Montmorillonite: A Molecular Dynamics Study

Lihu Zhang, Xiancai Lu, Xiandong Liu, 2014 .

Simulated Annealing in the Biclustering of Gene Expression Data

Yizong Cheng, Xiandong Liu, Yizong Cheng, 2003, MAICS.

A molecular simulation study of Cs-Cl and Cs-F ion pairs in hydrothermal fluids

Xiancai Lu, Xiandong Liu, Rucheng Wang, 2022, Acta Geochimica.

Molecular simulation study on K+–Cl− ion pair in geological fluids

Xiancai Lu, Xiandong Liu, Rucheng Wang, 2017, Acta Geochimica.

Changes in surface heterogeneity of multi-walled carbon nanotubes due to adsorption of poly(acrylic acid) by derivative isotherm summation method

Xiancai Lu, Q. Hou, Xiandong Liu, 2005 .

Study of influence on the surface energy heterogeneity of multiwalled carbon nanotubes after the adsorption of poly(acrylic acid).

Jian Shen, Xiancai Lu, B. Hu, 2004, Journal of colloid and interface science.

Surface acidity of quartz: understanding the crystallographic control.

Jun Cheng, Xiancai Lu, Xiandong Liu, 2014, Physical chemistry chemical physics : PCCP.

Molecular-level understanding of metal ion retention in clay-rich materials

A. Kalinichev, C. Tournassat, S. Grangeon, 2022, Nature Reviews Earth & Environment.

Acidity of edge surface sites of montmorillonite and 1 kaolinite 2

Jun Cheng, E. Meijer, Xiancai Lu, 2013 .

Nucleation of Th-rich cerianite on halloysite surface in a regolith-hosted rare earth elements deposit in South China

T. Chan, Xiancai Lu, Xiandong Liu, 2022, American Mineralogist.

Variation in surface energy heterogeneity of graphite due to adsorption of polyoxyethylene sorbitan monooleate.

Jian Shen, Jiang Yuan, Xiancai Lu, 2004, Journal of colloid and interface science.

Sorption and desorption of phenanthrene onto iron, copper, and silicon dioxide nanoparticles.

G. Owens, Jing Fang, B. Wen, 2008, Langmuir : the ACS journal of surfaces and colloids.

A molecular dynamics study of uranyl-carbonate complexes adsorbed on basal surfaces of clay minerals

Xiancai Lu, Lei Li, Xiandong Liu, 2015, Chinese Journal of Geochemistry.

Mechanistic Understanding of Uranyl Ion Complexation on Montmorillonite Edges: A Combined First-Principles Molecular Dynamics-Surface Complexation Modeling Approach.

C. Tournassat, R. Tinnacher, Xiandong Liu, 2018, Environmental science & technology.

Quantum-chemical modelling of clay mineral surfaces and clay mineral–surface–adsorbate interactions

S. Churakov, Xiandong Liu, 2018 .

Sn(II) chloride speciation and equilibrium Sn isotope fractionation under hydrothermal conditions: A first principles study

Xiancai Lu, Jia-Xin She, Weiqiang Li, 2021 .

Sn isotope fractionation during volatilization of Sn(IV) chloride: Laboratory experiments and quantum mechanical calculations

Jia-Xin She, Weiqiang Li, Xiandong Liu, 2020 .

Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

Jun Cheng, Xiancai Lu, M. Sprik, 2014 .

Uranyl Arsenate Complexes in Aqueous Solution: Insights from First-Principles Molecular Dynamics Simulations.

Jun Cheng, Xiancai Lu, Xiandong Liu, 2018, Inorganic chemistry.

Temperature-dependent phase transition and desorption free energy of sodium dodecyl sulfate at the water/vapor interface: approaches from molecular dynamics simulations.

Meng Chen, Xiancai Lu, Youyi Zhu, 2014, Langmuir : the ACS journal of surfaces and colloids.

Complexation of carboxylate on smectite surfaces.

Yingchun Zhang, Xiancai Lu, Xiandong Liu, 2017, Physical chemistry chemical physics : PCCP.

Atomic scale structures of interfaces between kaolinite edges and water

E. Meijer, Xiancai Lu, Hongping He, 2012 .

Surface complexes of acetate on edge surfaces of 2:1 type phyllosilicate: Insights from density functional theory calculation

Xiancai Lu, Shijin Xu, Xiandong Liu, 2008 .

Atomistic simulation on mixing thermodynamics of calcite-smithsonite solid solutions

Xiancai Lu, Xiandong Liu, Huiqun Zhou, 2015 .

Understanding the heterogeneous nucleation of heavy metal phyllosilicates on clay edges with first principles molecular dynamics.

E. Meijer, Xiancai Lu, Xiandong Liu, 2019, Environmental science & technology.

A combined first principles and classical molecular dynamics study of clay-soil organic matters (SOMs) interactions

Yingchun Zhang, Xiancai Lu, Xiandong Liu, 2020 .

Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni(II)

E. Meijer, Xiancai Lu, Xiandong Liu, 2017 .

Surface Wettability of Basal Surfaces of Clay Minerals: Insights from Molecular Dynamics Simulation

Lihu Zhang, Kan Yang, Xiancai Lu, 2016 .

Understanding surface acidity of gibbsite with first principles molecular dynamics simulations

Jun Cheng, Xiancai Lu, M. Sprik, 2013 .

Acidity of edge surface sites of montmorillonite and kaolinite

Jun Cheng, E. Meijer, Xiancai Lu, 2013 .

A molecular dynamics study of Li speciation in hydrothermal fluids and silicate melts

Xiaoyu Zhang, Xiancai Lu, Xiandong Liu, 2021, Chemical Geology.

Coordination of Zr4+/Hf4+/Nb5+/Ta5+ in silicate melts: insight from first principles molecular dynamics simulations

Xiancai Lu, Xiandong Liu, Rucheng Wang, 2020 .

First-principles molecular dynamics study of stepwise hydrolysis reactions of Y3 + cations

Xiancai Lu, Xiandong Liu, Rucheng Wang, 2012 .

Hydration of methane intercalated in Na-smectites with distinct layer charge: insights from molecular simulations.

Lihu Zhang, P. Yuan, Xiancai Lu, 2011, Journal of colloid and interface science.

Effects of layer-charge distribution on the thermodynamic and microscopic properties of Cs-smectite

Xiancai Lu, Xiandong Liu, Rucheng Wang, 2008 .

Interlayer structure and dynamics of alkylammonium-intercalated smectites with and without water: A molecular dynamics study

Xiancai Lu, Shijin Xu, Xiandong Liu, 2007 .

Distribution and mobility of crude oil-brine in clay mesopores: Insights from molecular dynamics simulations.

Lihu Zhang, Xiancai Lu, Jingong Cai, 2019, Langmuir : the ACS journal of surfaces and colloids.

Cadmium(II) Complexes Adsorbed on Clay Edge Surfaces: Insight from First Principles Molecular Dynamics Simulation

E. Meijer, Xiancai Lu, Xiandong Liu, 2016, Clays and Clay Minerals.

First-Principles Molecular Dynamics Insight into Fe2+ Complexes Adsorbed on Edge Surfaces of Clay Minerals

E. Meijer, Xiancai Lu, Xiandong Liu, 2012, Clays and Clay Minerals.

Atomic-scale structures of interfaces between phyllosilicate edges and water

E. Meijer, Xiancai Lu, Xiandong Liu, 2012 .

Acidities of confined water in interlayer space of clay minerals

E. Meijer, Xiancai Lu, Xiandong Liu, 2011 .

Ab Initio Molecular Dynamics Study of Fe-Containing Smectites

E. Meijer, Xiancai Lu, Xiandong Liu, 2010 .

Molecular Dynamics Simulation of Alkylammonium-Intercalated Vermiculites

Yingchun Zhang, Xiancai Lu, Cheng Chen, 2017, Clays and Clay Minerals.

Introduction to a Special Issue on Molecular Computer Simulations of Clays and Clay-Water Interfaces: Recent Progress, Challenges, and Opportunities

R. Cygan, A. Kalinichev, Xiandong Liu, 2016, Clays and Clay Minerals.

Acidity constants and redox potentials of uranyl ions in hydrothermal solutions.

Jun Cheng, Xiancai Lu, Xiandong Liu, 2016, Physical chemistry chemical physics : PCCP.

Acid–Base Properties of Cis-Vacant Montmorillonite Edge Surfaces: A Combined First-Principles Molecular Dynamics and Surface Complexation Modeling Approach

Zhijun Guo, C. Tournassat, Xiandong Liu, 2023, Environmental science & technology.

Temperature dependence of interfacial structures and acidity of clay edge surfaces

Jun Cheng, Xiancai Lu, M. Sprik, 2015 .

An atomic-scale understanding of the initial stage of nucleation of heavy metal cations on clay edges

E. Meijer, Xiancai Lu, Xiandong Liu, 2019, Geochimica et Cosmochimica Acta.

Interfacial structures and acidity of edge surfaces of ferruginous smectites

Jun Cheng, Xiancai Lu, M. Sprik, 2015 .

Molecular dynamics simulation of CO2-switchable surfactant regulated reversible emulsification/demulsification processes of a dodecane-saline system.

Lihu Zhang, Xiancai Lu, Q. Hou, 2020, Physical chemistry chemical physics : PCCP.

Molecular dynamics insight into the cointercalation of hexadecyltrimethyl-ammonium and acetate ions into smectites

X. Liu, Xiancai Lu, Shijin Xu, 2009 .

Complexation of quinone species on 2:1 dioctahedral phyllosilicate surfaces

Yingchun Zhang, Xiancai Lu, Xiandong Liu, 2018, Applied Clay Science.

Structures and acidity constants of arsenite and thioarsenite species in hydrothermal solutions

Xiancai Lu, Xiandong Liu, Rucheng Wang, 2015 .

Hydration mechanisms of Cu(2+): tetra-, penta- or hexa-coordinated?

Xiancai Lu, Xiandong Liu, Rucheng Wang, 2010, Physical chemistry chemical physics : PCCP.

Structure, acidity, and metal complexing properties of oxythioarsenites in hydrothermal solutions

Xiancai Lu, Xiandong Liu, Rucheng Wang, 2017 .

Interlayer Structures and Dynamics of Arsenate and Arsenite Intercalated Layered Double Hydroxides: A First Principles Study

Yingchun Zhang, Xiancai Lu, Xiandong Liu, 2017 .

Structures and Acidity Constants of Silver-Sulfide Complexes in Hydrothermal Fluids: A First-Principles Molecular Dynamics Study.

Xiancai Lu, Xiandong Liu, Rucheng Wang, 2016, The journal of physical chemistry. A.

Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics.

Jun Cheng, Xiancai Lu, Xiandong Liu, 2016, Physical chemistry chemical physics : PCCP.

Understanding hydration of Zn2+ in hydrothermal fluids with ab initio molecular dynamics.

E. Meijer, Xiancai Lu, Xiandong Liu, 2011, Physical chemistry chemical physics : PCCP.

Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface

J. VandeVondele, Jun Cheng, M. Sprik, 2015 .

Noble gas (He, Ne, and Ar) solubilities in high-pressure silicate melts calculated based on deep-potential modeling

Xiancai Lu, Xiandong Liu, Kun Yin, 2023, Geochimica et Cosmochimica Acta.

Partitioning of noble gases (He, Ne, Ar, Kr, Xe) during Earth’s core segregation: a possible core reservoir for primordial noble gases

Xiancai Lu, Mengzi Zhou, Xiandong Liu, 2022, Geochimica et Cosmochimica Acta.

Monte Carlo study of argon adsorption energy on goethite (010) facet

Kan Yang, Xiancai Lu, Q. Hou, 2006 .

Speciation of gold in hydrosulphide-rich ore-forming fluids: Insights from first-principles molecular dynamics simulations

Xiancai Lu, Shijin Xu, Xiandong Liu, 2011 .

A molecular dynamics simulation study of KF and NaF ion pairs in hydrothermal fluids

Xiaoyu Zhang, Yingchun Zhang, Xiancai Lu, 2020, Fluid Phase Equilibria.

Silver speciation in chloride-containing hydrothermal solutions from first principles molecular dynamics simulations

Xiancai Lu, Xiandong Liu, Rucheng Wang, 2012 .

Monte Carlo simulations of surface energy of the open tetrahedral surface of 2:1-type phyllosilicate.

Kan Yang, Xiancai Lu, T. Hubble, 2007, Journal of colloid and interface science.

The surface fractal investigation on carbon nanotubes modified by the adsorption of poly(acrylic acid)

Juqing Cui, Xiancai Lu, Q. Hou, 2005 .

Segregation of multi-sized biomass particles in a horizontal stirred bed

Changfu You, Qun Chen, Xiandong Liu, 2016 .

Aqueous transition-metal cations as impurities in a wide gap oxide: the Cu(2+)/Cu(+) and Ag(2+)/Ag(+) redox couples revisited.

Jun Cheng, M. Sprik, Xiandong Liu, 2015, The journal of physical chemistry. B.

Slow dynamics of water confined in Newton black films.

Meng Chen, Xiancai Lu, Youyi Zhu, 2015, Physical chemistry chemical physics : PCCP.

Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO₂.

J. VandeVondele, Jun Cheng, M. Sprik, 2014, Angewandte Chemie.

Retardation of Water Reorientation at the Oil/Water Interface

Xiancai Lu, Youyi Zhu, Q. Hou, 2015 .

Molecular Dynamics Simulation of the Effects of NaCl on Electrostatic Properties of Newton Black Films

Xiancai Lu, Youyi Zhu, Q. Hou, 2012 .

Adsorption of CTAB on Sapphire-c at High pH: Surface and Zeta Potential Measurements Combined with Sum-Frequency and Second-Harmonic Generation.

W. Peukert, B. Braunschweig, Yingchun Zhang, 2022, Langmuir : the ACS journal of surfaces and colloids.

Specific Counterion Effects on the Atomistic Structure and Capillary-Waves Fluctuation of the Water/Vapor Interface Covered by Sodium Dodecyl Sulfate

Xiancai Lu, Youyi Zhu, Q. Hou, 2014 .

A new integrated method for characterizing surface energy heterogeneity from a single adsorption isotherm.

Kan Yang, Xiancai Lu, Q. Hou, 2005, The journal of physical chemistry. B.

Physical state of an early magma ocean constrained by the thermodynamics and viscosity of iron silicate liquid

Xiancai Lu, Xiandong Liu, Huiqun Zhou, 2020 .

Lithium partition and isotopic fractionation for cation exchange in clay: Insights from molecular simulations

Meng Chen, Lihu Zhang, Xiancai Lu, 2023, Geochimica et Cosmochimica Acta.

Molecular Insights into the Salinity Effects on Movability of Oil-Brine in Shale Nanopore-Throat Systems.

Xiandong Liu, Yongxian Cheng, Xiancai Lu, 2023, Langmuir : the ACS journal of surfaces and colloids.

Breakthrough Pressure Model of Shale Gas in Water-Saturated Nanopore-Throat Systems: Insights from Molecular Simulations

Xiancai Lu, Xiandong Liu, Yongxian Cheng, 2023, Transport in Porous Media.