已完成的科研项目：
1.国家自然科学基金项目：微生物在锰矿物形成和转变中的作用及其成矿意义 (41272056)(负责人)
2.国家自然科学基金项目：泥质烃源岩中粘土矿物-典型油气分子相互作用的微观机制及其油气地质学意义(40973029)(负责人)
3.国家973项目课题：下古生界油气封盖机理与盖层有效性评价 (2012CB214803).(参加)
4.国家自然科学基金重点项目：金属硫化物矿山环境中砷、铜的微生物地球化学及其环境影响(40930742)，(2010.1-2013.12)(第二参加人)
5. 国家973课题:微生物群落分解矿物的机理及其对生态环境影响(2007CB815603) (2007.7－2011.8)（负责人）
6. 国家自然科学基金项目：泥质烃源岩中纳米孔隙的成岩演化特征及其排烃意义(40673041)（2007-2009） {主持}
7. 教育部博士点项目：铜陵地区多金属矿山酸性排水的微生物矿化作用研究（2006－2007）（20050284043）（主持）
8.横向科研合作项目：沙河街组下部烃源岩成岩成烃演化历史及其压力环境研究（2006-2007） {主持}
9.国家自然科学基金项目：泥质烃源岩中粘土矿物表面电化学特征与沉积有机质生排烃的关系(40373024)（2004-2006） {主持}
10.国家自然科学基金项目：泥质烃源岩初次排烃过程的流体—矿物界面地球化学研究40003002（2001-2003） {主持}
11.横向科研合作项目：基于有机无机相互作用研究的初次排烃定量研究（2000-2001） {主持}
12.横向科研合作项目：沙河街组三段初次排烃过程中的粘土矿物表面特征变化（2002-2003） {主持}
13.国家自然科学基金项目：深部流体与金矿成矿关系研究49973001（2000-2002） {参加}
14.国家自然科学基金项目：安徽冬瓜山叠生式层状铜矿形成过程的界面化学动力学49873016（1999-2001） {参加}
15.国家自然科学基金项目：数字矿物博物馆.40142028 （2001-2002）{参加}
论文发表概况(近五年）
46. Liu, H., Lu, X., Li, M., Zhang, L., Pan, C., Zhang, R., Li, J., Xiang, W., 2018a. Structural Incorporation of Manganese into Goethite and Its Enhancement of Pb(II) Adsorption. Environ. Sci. Technol. 52, 4719–4727. https://doi.org/10.1021/acs.est.7b05612
45. Liu, H., Lu, X., Zhang, L., Xiang, W., Zhu, X., Li, J., Wang, X., Lu, J., Wang, R., 2018b. Collaborative effects of Acidithiobacillus ferrooxidans and ferrous ions on the oxidation of chalcopyrite. Chemical Geology 493, 109–120. https://doi.org/10.1016/j.chemgeo.2018.05.032
44. Zhang, C., Liu, X., Lu, X., He, M., 2018. Complexation of heavy metal cations on clay edges at elevated temperatures. Chemical Geology 479, 36–46. https://doi.org/10.1016/j.chemgeo.2017.12.027
43. He, M.; Liu, X.; Cheng, J.; Lu, X.; Zhang C.; Wang R.. Uranyl Arsenate Complexes in Aqueous Solution: Insights from First Principles Molecular Dynamics Simulations. Inorganic Chemistry, 57(10): 5801-5809
42. Sun, Y.; Zhou, H.; Yin, K.; Zhao, M.; Xu, S.; Lu, X.. Transport properties of Fe2SiO4 melt at high pressure from classical molecular dynamics: Implications for the lifetime of the magma ocean. Journal of Geophysical Research: Solid Earth, 123. Doi.org/10.1029/2018JB015452
41. Zhu, T.; Dittrich, M.; Lin, Y.; Lu, X.; Assessment of cyanobacteria species for carbonate precipitation on mortar surface under different conditions. Ecological Engineering, 2018, 120: 154-163
40. Chen, M.; Zhu, R.; Lu, X.; Zhu, J.; He, H.. Influences of Cation Ratio, Anion Type and Water Content on Polytypism of Layered Double Hydroxides. Inorganic Chemistry 2018, 57(12): 7299-7313.
39. Zhan, Y.; Liu, X.; Zhang, C.; Lu, X. Complexation of quinone on smectite surfaces.Applied Clay Science 2018, 162, 268–275
38. Zheng, Y.; Li, Y.; Long, H.; Zhao, X.; Jia, K.; Li, J.; Wang, L.; Wang, R.; Lu, X. and Zhang, D. bifA Regulates Biofilm Development of Pseudomonas putida MnB1 as a Primary Response to H2O2 and Mn2+. Frontier in Microbiology 2018, 9, 1490 (1-20)
37. He, M., Liu, X., Lu, X., Zhang, C., Wang, R., 2017. Structure, acidity, and metal complexing properties of oxythioarsenites in hydrothermal solutions. Chemical Geology 471, 131–140. https://doi.org/10.1016/j.chemgeo.2017.09.030
36. Liu, H., Lu, X., Li, J., Chen, X., Zhu, X., Xiang, W., Zhang, R., Wang, X., Lu, J., Wang, R., 2017. Geochemical fates and unusual distribution of arsenic in natural ferromanganese duricrust. Applied Geochemistry 76, 74–87. https://doi.org/10.1016/j.apgeochem.2016.11.012
35. Liu, X., Lu, X., Zhang, Y., Zhang, C., Wang, R., 2017. Complexation of carboxylate on smectite surfaces. Phys. Chem. Chem. Phys. 19, 18400–18406. https://doi.org/10.1039/C7CP03019C
34. Zhang, C., Liu, X., Lu, X., He, M., Jan Meijer, E., Wang, R., 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. https://doi.org/10.1016/j.gca.2017.01.014
33. 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, 53. https://doi.org/10.3390/min7040053
32. Zhu, T., Lu, X., Dittrich, M., 2017. Calcification on mortar by live and UV-killed biofilm-forming cyanobacterial Gloeocapsa PCC73106. Construction and Building Materials 146, 43–53. https://doi.org/10.1016/j.conbuildmat.2017.04.026
31. Zhu, X., Nordstrom, D.K., McCleskey, R.B., Wang, R., Lu, X., 2017. Thermodynamic properties in the Fe(II)-Fe(III)-As(V)-HClO4–H2O and Fe(II)-Fe(III)-As(V)-HCl–H2O systems from 5 to 90°C. Chemical Geology 460, 37–45. https://doi.org/10.1016/j.chemgeo.2017.04.010
30. Chen, M., Shen, W., Lu, X., Zhu, R., He, H., Zhu, J., 2016. Jumping Diffusion of Water Intercalated in Layered Double Hydroxides. J. Phys. Chem. C 120, 12924–12931. https://doi.org/10.1021/acs.jpcc.6b04001
29. He, M., Liu, X., Lu, X., Zhang, C., Wang, R., 2016. Structures and Acidity Constants of Silver–Sulfide Complexes in Hydrothermal Fluids: A First-Principles Molecular Dynamics Study. J. Phys. Chem. A 120, 8435–8443. https://doi.org/10.1021/acs.jpca.6b08403
28. Li, J., Lu, J., Lu, X., Tu, B., Ouyang, B., Han, X., Wang, R., 2016. Sulfur Transformation in Microbially Mediated Pyrite Oxidation by Acidithiobacillus ferrooxidans: Insights From X-ray Photoelectron Spectroscopy-Based Quantitative Depth Profiling. Geomicrobiol. J. 33, 118–134. https://doi.org/10.1080/01490451.2015.1041182
27. Liu, Xiandong, Cheng, J., He, M., Lu, X., Wang, R., 2016a. Acidity constants and redox potentials of uranyl ions in hydrothermal solutions. Phys. Chem. Chem. Phys. 18, 26040–26048. https://doi.org/10.1039/C6CP03469A
26. Liu, Xiandong, Cheng, J., Lu, X., He, M., Wang, R., 2016b. Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics. Phys. Chem. Chem. Phys. 18, 14911–14917. https://doi.org/10.1039/c6cp01375a
25. Liu, Xin, Vinograd, V.L., Lu, X., Leonenko, E.V., Eremin, N.N., Wang, R., Winkler, B., 2016. Thermodynamics of mixing in an isostructural solid solution: Simulation methodologies and application to the rutile-cassiterite system. Am. Miner. 101, 1197–1206. https://doi.org/10.2138/am-2016-5490
24. Lu, Y., Wang, R., Lu, X., Li, J., Wang, T., 2016. Genesis of halloysite from the weathering of muscovite: Insights from microscopic observations of a weathered granite in the Gaoling Area, Jingdezhen, China. Appl. Clay Sci. 119, 59–66. https://doi.org/10.1016/j.clay.2015.08.024
23. Lv, M., Lu, X., Guo, H., Liu, G., Ding, Y., Ruan, Z., Ren, Y., Yan, S., 2016. A rapid glacier surge on Mount Tobe Feng, western China, 2015. J. Glaciol. 62, 407–409. https://doi.org/10.1017/jog.2016.42
22. Zhang, C., Liu, X., 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. https://doi.org/10.1346/CCMN.2016.0640402
21. Zhang, L., Lu, X., Liu, X., Yang, K., Zhou, H., 2016. Surface Wettability of Basal Surfaces of Clay Minerals: Insights from Molecular Dynamics Simulation. Energy Fuels 30, 149–160. https://doi.org/10.1021/acs.energyfuels.5b02142
20. Zhou, J., Lu, X., Boek, E.S., 2016a. Confined water in tunnel nanopores of sepiolite: Insights from molecular simulations. Am. Miner. 101, 713–718. https://doi.org/10.2138/am-2016-5430
19. Zhou, J., Lu, X., Boek, E.S., 2016b. Changes in the Interlayer Structure and Thermodynamics of Hydrated Montmorillonite Under Basin Conditions: Molecular Simulation Approaches. Clays and Clay Minerals 64, 503–511. https://doi.org/10.1346/CCMN.2016.0640412
18. Chen, M., Lu, X., Liu, X., Hou, Q., Zhu, Y., Zhou, H., 2015b. Retardation of Water Reorientation at the Oil/Water Interface. J. Phys. Chem. C 119, 16639–16648. https://doi.org/10.1021/acs.jpcc.5b03742
17. Liu, Xiandong, Cheng, J., Sprik, M., Lu, X., Wang, R., 2015a. Interfacial structures and acidity of edge surfaces of ferruginous smectites. Geochim. Cosmochim. Acta 168, 293–301. https://doi.org/10.1016/j.gca.2015.07.015
16. Liu, Xiandong, He, M., Lu, X., Wang, R., 2015b. Structures and acidity constants of arsenite and thioarsenite species in hydrothermal solutions. Chem. Geol. 411, 192–199. https://doi.org/10.1016/j.chemgeo.2015.07.015
15. Liu, Xiandong, Lu, X., Cheng, J., Sprik, M., Wang, R., 2015c. Temperature dependence of interfacial structures and acidity of clay edge surfaces. Geochim. Cosmochim. Acta 160, 91–99. https://doi.org/10.1016/j.gca.2015.04.005
14. Liu, Xin, Lu, X., Liu, Xiandong, Zhou, H., 2015. Atomistic simulation on mixing thermodynamics of calcite-smithsonite solid solutions. Am. Miner. 100, 172–180. https://doi.org/10.2138/am-2015-4815
13. Wang, K., Brodholt, J., Lu, X., 2015. Helium diffusion in olivine based on first principles calculations. Geochim. Cosmochim. Acta 156, 145–153. https://doi.org/10.1016/j.gca.2015.01.023
12. Zhou, J., Boek, E.S., Zhu, J., Lu, X., Sprik, M., He, H., 2015. Molecular Simulation Study of Hydrated Na-Rectorite. Langmuir 31, 2008–2013. https://doi.org/10.1021/la503900h
11. Zhu, X., Cai, J., Liu, W., Lu, X., 2016. Occurrence of stable and mobile organic matter in the clay-sized fraction of shale: Significance for petroleum geology and carbon cycle. Int. J. Coal Geol. 160, 1–10. https://doi.org/10.1016/j.coal.2016.03.011
10. Chen, M., Lu, X., Liu, X., Hou, Q., Zhu, Y., Zhou, H., 2015a. Slow dynamics of water confined in Newton black films. Phys. Chem. Chem. Phys. 17, 19183–19193. https://doi.org/10.1039/c5cp02908b
9. Zhu, X., Wang, R., Lu, X., Liu, H., Li, J., Ouyang, B., Lu, J., 2015. Secondary minerals of weathered orpiment-realgar-bearing tailings in Shimen carbonate-type realgar mine, Changde, Central China. Mineral. Petrol. 109, 1–15. https://doi.org/10.1007/s00710-014-0344-4
8. Chen, M., Lu, X., Liu, X., Hou, Q., Zhu, Y., Zhou, H., 2014a. Specific Counterion Effects on the Atomistic Structure and Capillary-Waves Fluctuation of the Water/Vapor Interface Covered by Sodium Dodecyl Sulfate. J. Phys. Chem. C 118, 19205–19213. https://doi.org/10.1021/jp505738s
7. Chen, M., Lu, X., Liu, X., Hou, Q., Zhu, Y., Zhou, H., 2014b. Temperature-Dependent Phase Transition and Desorption Free Energy of Sodium Dodecyl Sulfate at the Water/Vapor Interface: Approaches from Molecular Dynamics Simulations. Langmuir 30, 10600–10607. https://doi.org/10.1021/la502754x
6. Liu, X., Cheng, J., Lu, X., Wang, R., 2014a. Surface acidity of quartz: understanding the crystallographic control. Phys. Chem. Chem. Phys. 16, 26909–26916. https://doi.org/10.1039/c4cp02955k
5. Liu, X., Cheng, J., Sprik, M., Lu, X., Wang, R., 2014b. Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations. Geochim. Cosmochim. Acta 140, 410–417. https://doi.org/10.1016/j.gca.2014.05.044
4. Ouyang, B., Lu, X., Liu, H., Li, J., Zhu, T., Zhu, X., Lu, J., Wang, R., 2014. Reduction of jarosite by Shewanella oneidensis MR-1 and secondary mineralization. Geochim. Cosmochim. Acta 124, 54–71. https://doi.org/10.1016/j.gca.2013.09.020
3. Tu, B., Li, J., Guo, Y., Guo, X., Lu, X., Han, X., 2014. Compensation phenomena found in Acidithiobacillus ferrooxidans after starvation stress. J. Basic Microbiol. 54, 597–605. https://doi.org/10.1002/jobm.201200637
2. Zhang, L., Lu, X., Liu, X., Zhou, J., Zhou, H., 2014. Hydration and Mobility of Inter layer Ions of (Na-x, Ca-y)-Montmorillonite: A Molecular Dynamics Study. J. Phys. Chem. C 118, 29811–29821. https://doi.org/10.1021/jp508427c
1. Zhu, T., Lu, X., Liu, H., Li, J., Zhu, X., Lu, J., Wang, R., 2014. Quantitative X-ray photoelectron spectroscopy-based depth profiling of bioleached arsenopyrite surface by Acidithiobacillus ferrooxidans. Geochim. Cosmochim. Acta 127, 120–139. https://doi.org/10.1016/j.gca.2013.11.025
