主要從事新型功能高分子材料的模擬與設(shè)計(jì)，“表面/界面”多相體系的熱力學(xué)和動(dòng)力學(xué)性質(zhì)研究；新型高能量密度材料（火炸藥）的設(shè)計(jì)與爆炸性質(zhì)研究；染料敏化太陽(yáng)能電池的構(gòu)效關(guān)系研究等方面的科研工作。

承擔(dān)課題（項(xiàng)目負(fù)責(zé)人）：

國(guó)家自然科學(xué)基金

北京理工大學(xué)“優(yōu)秀青年教師”獎(jiǎng)勵(lì)計(jì)劃

北京理工大學(xué)基礎(chǔ)研究基金

中國(guó)博士后科學(xué)基金面上資助

黑龍江省博士后資助經(jīng)費(fèi)

主要成果（按時(shí)間排序）：

[1]. X. L. Wang, Z. Y. Lu, Z. S. Li, C. C. Sun, “Molecular Dynamics Simulation Study on Adsorption and Diffusion Processes of a Hydrophilic Chain on a Hydrophobic Surface” J. Phys. Chem. B, 2005, 109, 17644-17648.

[2]. 王曉琳，呂中元，李澤生，“親水鏈在疏水表面上的吸附和擴(kuò)散過(guò)程的分子動(dòng)力學(xué)模擬研究” 吉林大學(xué)首屆博士生學(xué)術(shù)論壇優(yōu)秀論文獎(jiǎng)，長(zhǎng)春，2005.

[3]. X. L. Wang, Z. Y. Lu, Z. S. Li, C. C. Sun, “Molecular Dynamics Simulation Study on Controlling the Adsorption Behavior of Polyethylene by Fine Tuning the Surface Nanodecoration of Graphite” Langmuir, 2007, 23, 802-808.

[4]. J. Liu, X. L. Wang, L. Zhao, G. Zhang, Z. Y. Lu, Z. S. Li, “The Adsorption and Diffusion of Polyethylene Chains on the Carbon Nanotube: The Molecular Dynamics Study” J. Polym. Sci., Part B: Polym. Phys., 2007, 46, 272-280.

[5]. X. L. Wang, H. J. Qian, L. J. Chen, Z. Y. Lu, Z. S. Li, “Dissipative Particle Dynamics Simulation on the Polymer Membrane Formation by Immersion Precipitation” J. Membr. Sci., 2008, 311, 251-258.

[6]. Y. D. He, L. Y. You, X. L. Wang, Z. Y. Lu, Z. S. Li, “Structure and Dynamics of Confined Polymer Chain in Dilute Solution” Chem. J. Chin. Univ.-Chin., 2009, 30, 191-195.

[7]. X. L. Wang, Y. D. He, L. Y. You, Z. Y. Lu, Z. S. Li, “Monolayer and Multilayer Compact Film Formations on Different Substrates by Physical Deposition” J. Polym. Sci., Part B: Polym. Phys., 2009, 47, 353-365.

[8]. X. Zhang, Z. H. Yi, L. Y. Zhao, Q. Chen, X. M. Gu, J. Q. Xu, X. L. Wang, C. Yang, X. Z. Xu, W. J. Xia, “Steric Hindrance-dependent Rational Design and Synthesis of Three New Keggin-based
Supramolecular Networks” Dalton Trans., 2009, 42, 9198-9206.

[9]. X. Zhou, W. Q. Tian, X. L. Wang, “Adsorption Sensitivity of Pd-doped SWCNTs to Small Gas Molecules” Sens. Actuators, B, 2010, 151, 56-64.

[10]. X. Zhang, Z. H. Yi, L. Y. Zhao, Q. Chen, X. L. Wang, J. Q. Xu, W. J. Xia, C. Yang, “PH-dependent Assembly of a Series of Inorganic-organic Hybrid Molybdenum(v) Phosphate” CrystEngComm, 2010, 12, 595-603.

[11]. Z. H. Yi, X. Y. Yu, W. J. Xia, L. Y. Zhao, C. Yang, Q. Chen, X. L. Wang, X. Z. Xu, X. Zhang, “Influence of the Steric Hindrance of Organic Amines on the Supramolecular Network based on Polyoxovanadates” CrystEngComm, 2010, 12, 242-249.

[12]. X. L. Wang, H. B. Han, B. Guo, “The Effect of Seawater Concentration on Seawater’s Microstructure and Dynamics” Journal of Harbin Institute of Technology, 2011, 43, 80-83.

[13]. X. L. Wang, K. Zhang, “Asymmetric Photochemical Reaction of 5-Methylbicyclo[1.1.1]-pentanyl Ketone” CHEM. RES. CHINESE UNIVERSITIES, 2012, 28, 703-706.

[14]. W. W. Liu, X. L. Wang, S. L. Chen, Y. H. Zhang, Z. S. Li, “Theoretical Study on Reaction Mechanism of Sulfuric Acid and Ammonia and Hydration of (NH4)2SO4” Theor Chem Acc, 2012, 131:1103.

[15]. J. H. Luo, A. M. Hu, X. L. Wang, Y. H. Zhang, Z. S. Li, “Adsorption of Water on NaNO3(001) Surface from First-principles Calculations” J. Colloid Interface Sci., 2013, 393, 340-346.

[16]. X. L. Wang, M. Wu, J. Ding, Z. S. Li, K. N. Sun, “Periodic Density Functional Theory Study on the Interaction Mode and Mechanism of Typical Additives with TiO2 Substrates for Dye-sensitized Solar Cell Applications”, J. Power Sources, 2014, 246, 10-18.

[17]. B. Guo, H. B. Han, X. L. Wang, F. Chai, “Molecular Dynamics Simulation of Magnetic Effect on the Water and Salt Transport in the Polyamide Membranes” revised by Desalination, 2013.

[18]. X. L. Wang, Z. H. Yi, X. Zhang, “Experimental and Theoretical Studies on Synthesis, Structure and Properties of a New One-dimensional Cobalt (II) Sulfate: [Co(N2H5)2(μ2-SO4)2]” revised by Eur. J. Inorg. Chem., 2013.

[19]. X. L. Wang, Y. Gao, W. Jiang, “Theoretical Investigations on Molecular Design, Explosive and Reaction Properties of Pure N8 Isomers as High Energy Density Materials” submitted to J. Phys. Chem. A, 2013.