长期从事复杂体系热力学理论和方法研究。综合运用经典热力学、统计热力学和量子力学理论与现代计算技术，发展分子模拟新理论与新方法，揭示复杂体系在不同环境下的构象转换、聚集、反应和分离行为。在Nature Communication, ACS Nano, Nano Research, JCP, JPCB/C, PCCP等发表SCI收录刊物论文80余篇，撰写英文专著章节4篇，受邀撰写英文综述5篇，译著1部，教材1部，公开和授权发明专利10余项。2008年获得全国优秀博士论文奖，2012年获得清华大学基础研究人才计划支持，2013年获得北京市“青年英才计划”支持。国际会议报告多次获得最佳报告奖（2009, 2011, 2013, 2016, 2017）。2017年获得北京市高等学校青年教师教学基本功大赛一等奖，最佳展示奖和最佳教案奖。2018年获得清华大学青年教师教学优秀奖。
Yang JL, Hu XY, Kong X, Jia P, Ji DY, Quan D, Wang LL, Wen Q, Lu DN*, Guo W. Photo-induced ultrafast active ion transport through graphene oxide membranes. Nature Communications, 2019. 10. ARTN 1171
Xu WN, Fu ZW, Chen G, Wang ZY, Jian YP, Zhang YF, Jiang GQ, Lu DN, Wu JZ, Liu Z, Graphene oxide enabled long-term enzymatic transesterification in an anhydrous gas flux. Nature Communications, 2019. 10. ARTN 2684
Zhang QY, Wang X, Li JP, Lu SM, Lu DN*, How pressure affects confine water inside different nanoslits. RSC Advances, 2019. 9(33): p. 19086-19094.
Wang LL, Wen Q, Jia P, Jia MJ, Lu DN, Sun XM, Jiang L, Guo W. Light-Driven Active Proton Transport through Photoacid- and Photobase-Doped Janus Graphene Oxide Membranes. Advanced Materials, 2019, ARTN 1903029
Lu CL, Li ZP, Ren LW, Su N, Lu DN*, Liu Z. In Situ Oxidation of Cu2O Crystal for Electrochemical Detection of Glucose. Sensors, 2019. 19(13), ARTN 2926
Hu XY, Lu DN*, Intensification of chemical separation engineering by nanostructured channels and nanofluidics: From theories to applications. Chinese Journal of Chemical Engineering, 2019. 27(6): p. 1439-1448.
Abe S, Ito N, Maity B, Lu CL, Lu DN, Ueno T. Coordination design of cadmium ions at the 4-fold axis channel of the apo-ferritin cage. Dalton Transactions, 2019. 48(26): p. 9759-9764.
Hu X, Kong X, Lu DN*, Wu J. A molecular theory for predicting the thermodynamic efficiency of electrokinetic energy conversion in slit nanochannels. J. Chem. Phys. 2018; 148: ArtNo. 084701
Chen G, Xu W, Lu DN*, Wu J, Liu Z*. Markov-state model for CO2 binding with carbonic anhydrase under confinement. J. Chem. Phys. 2018; 148: ArtNo. 035101
Chen G, Lu DN*, Wu J, Liu Z*. Detachment of HCO3– from the active site of carbonic anhydrase: Molecular dynamics simulation and machine learning. J. Phys. Chem. C. 2018;122:20539-20549
Lu Y, Li J, Su N, Lu DN*. The mechanism for siRNA transmembrane assisted by PMAL. Molecules. 2018;23: ArtNo. 1586
Du C, Abdullah JJ, Greetham D, Fu D, Yu M, Ren L, Li S, Lu DN*. Valorization of food waste into biofertiliser and its field application. J. Clean. Prod. 2018;187:273-284
Lang Z, Qi D, Dong J, Ren L, Zhu Q, Huang W, Liu Y, Lu DN*. Isolation and characterization of a quinclorac-degrading actinobacteria streptomyces sp. strain AH-B and its implication on microecology in contaminated soil. Chemosphere. 2018;199:210-217
Xu CR, He SB, Liu YM, Zhang W, Lu DN*. Bioadsorption and biostabilization of cadmium by enterobacter cloacae TU. Chemosphere. 2017;173:622-629
Tang LW, Dong JJ, Ren LW, Zhu QF, Huang WW, Liu YM, Lu DN*. Biodegradation of chlorothalonil by enterobacter cloacae TUAH-1. Int. Biodeter. Biodegr. 2017;121:122-130
Lin S, Lin KF*, Lu DN*, Liu Z. Preparation of uniform magnetic iron oxide nanoparticles by co-precipitation in a helical module microchannel reactor. J Environ Chem Eng. 2017;5:303-309
Kong X, Lu DN*, Wu JZ, Liu Z*. A theoretical study on the morphological phase diagram of supported lipid bilayers. Phys. Chem. Chem. Phys. 2017;19:16897-16903
Chen G, Kong X, Lu DN*, Wu JZ, Liu Z*. Kinetics of CO2 diffusion in human carbonic anhydrase: A study using molecular dynamics simulations and the markov-state model. Phys. Chem. Chem. Phys. 2017;19:11690-11697
Tan X, Lu DN, Wang B. Substrate transport pathway inside outward open conformation of emrd: A molecular dynamics simulation study. Mol. Biosyste. 2016;12:2634-2641
Li J, Fu J, Huang X, Lu DN*, Wu J*. Predicting hydration free energies of amphetamine-type stimulants with a customized molecular model. J. Phys-Condens. Mat. 2016; 28: ArtNo. 344001.
