Publications since 2015:

    2018:

  1. Si-Min Kong , Yao-Hong Xue , Xiao-Li Liu , Xiao-Xi Jia, Hong Liu*,Feng-Chao Cui, "Polymerization-induced polymer aggregation or polymer aggregation-enhanced polymerization? a computer simulation study", Physical Chemistry Chemical Physics, 2018, 20(37), 24379-24388.
  2. 刘鸿, 张厚玉, 胡中汉, 钱虎军, 吕中元*, "超分子体系中自组装基元的相互作用与理论设计", 中国科学:化学, 2018, DOI:10.1360/N032018-00172.
  3. Da-li Wang, Chun-yang Yu, Li Xu, Lei-lei Shi, Gang-sheng Tong, Jieli Wu, Hong Liu, De-yue Yan, and Xin-yuan Zhu*, "Nucleoside Analogue-Based Supramolecular Nanodrugs Driven by Molecular Recognition for Synergistic Cancer Therapy", Journal of the American Chemical Society, 2018, 140 (28), 8797-8806.
  4. Long Li , Cheng Han , Dan Xu , Ji-Yuan Xing , Yao-HongXue * and Hong Liu, "Polymer-grafted nanoparticles prepared via a grafting-from strategy: a computer simulation study", Physical Chemistry Chemical Physics, 2018, 20(27), 18400-18409.
  5. Yi-Xin Chang, Hui-Min Gao, Ning-Ning Zhang, Xing-Fu Tao, Tian-meng Sun, Jun-hu Zhang, Zhong-Yuan Lu, Kun Liu*, Bai Yang, "Synergistic Reducing Effect for Synthesis of Well-Defined Au Nanooctopods with Ultra-Narrow Plasmon Band Width and High Photothermal Conversion Efficiency", Front. Chem., 2018, 6, 335.
  6. Zhan-Wei Li, You-Liang Zhu*, Zhong-Yuan Lu, Zhao-Yan Sun*, "General patchy ellipsoidal particle model for the aggregation behaviors of shape- and/or surface-anisotropic building blocks", Soft Matter, 2018, 14, 7625-7633.
  7. Hima Kolli, Antonio De Nicola, Sigbjørn Bore, Ken Schäfer, Gregor Diezemann, Jürgen Gauss, Toshihiro Kawakatsu, Zhongyuan Lu, You-Liang Zhu, Giuseppe Milano*, Michele Cascella*, "Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in Aqueous Environment", J. Chem. Theor. Comput., 2018, 14 (9), 4928-4937.
  8. Shu-jia Li, Hu-jun Qian*, Zhong-Yuan Lu, "Translational and rotational dynamics of an ultra-thin nanorod probe particle in linear polymer melts", Physical Chemistry Chemical Physics, 2018, 20, 20996-21007.
  9. Jing Xu, Feng-chao Cui, Yao-hong Xue, Hong Liu*, Zhong-yuan Lu*, "Simultaneous polymer chain growth with the coexistence of bulk and surface initiators: a computer simulation study", Physical Chemistry Chemical Physics, 2018, 20(35), 22576-22584.
  10. Yong-lei Wang, You-Liang Zhu, Zhong-Yuan Lu, Aatto Laaksonen*, "Electrostatic Interactions in Soft Particle Systems: Mesoscale Simulations of Ionic Liquids", Soft Matter, 2018, 14, 4252-4267.
  11. Liang Han, Mei-Jing Wang, Xiang-Meng Jia, Wei Chen, Hu-Jun Qian, Feng He*, "Uniform two-dimensional square assemblies from conjugated block copolymers driven by π–π interactions with controllable sizes", Nature Communications, 2018, 9, 865.
  12. Hong Liu, Huan-Yu Zhao, Florian Mueller-Plathe, Hu-Jun Qian, Zhao-Yan Sun, Zhong-Yuan Lu*, "The distribution of the number of polymer chains grafted on a nanoparticle prepared by grafting-to and grafting-from procedures", Macromolecules, 2018, 51(10), 3758-3766.
  13. Yang Yang, Han-wen Pei, Guang-Dong Chen, Kyle Webb, L. J. Martinez-Miranda, Zhong-Yuan Lu*, Kun Liu*, Zhihong Nie*, "Liquid crystal phase transitions of bent colloidal rods", Science Advances, 2018, 4, eaas8829.
  14. Kai-Xin Ren, Xiang-Meng Jia, Gui-Sheng Jiao, Tao Chen, Hu-Jun Qian*, Zhong-Yuan Lu, "Interfacial Properties and Hopping Diffusion of Small Nanoparticle in Polymer/Nanoparticle Composite with Attractive Interaction on Side Group", Polymers, 2018, 10, 598.
  15. Xiang-ze Zeng, Zhan-Wei Li*, Xiao-Yan Zheng, Li-Zhe Zhu, Zhao-Yan Sun, Zhong-Yuan Lu, Xu-Hui Huang*, "Improving the Productivity of Monodisperse Polyhedral Cages by Rational Design of Kinetic Self-assembly Pathways", Physical Chemistry Chemical Physics, 2018, 20, 10030-10037.
  16. Sheng-Chun Yang, Hu-Jun Qian*, Zhong-Yuan Lu, "A New Theoretical Derivation of NFFT and Its Implementation on GPU", Applied and Computational Harmonic Analysis, 2018, 44(2), 273-293.
  17. You-Liang Zhu, Deng Pan, Zhan-Wei Li, Hong Liu, Hu-Jun Qian, Yang Zhao, Zhong-Yuan Lu*, Zhao-Yan Sun, "Employing multi-GPU power for molecular dynamics simulation: an extension of GALAMOST", Molecular Physics, 2018, 116, 1065-1077.
  18. Jun-Bing Fan, Hong Liu, Yong-yang Song, Zhen Luo, Zhong-Yuan Lu*, Shutao Wang*, "Janus Particles Synthesis by Emulsion Interfacial Polymerization: Polystyrene as Seed or Beyond?", Macromolecules, 2018, 51(5), 1591-1597.
  19. Dan Xu, Yao-Hong Xue, You-Liang Zhu, Zhong-Yuan Lu, Hong Liu*, "Kinetic step-growth polymerization: A dissipative particle dynamics simulation study", The Journal of Chemical Physics, 2018, 148 (2), 024901.
  20. Ji-Yuan Xing, Zhong-Yuan Lu, Hong Liu*; Yao-Hong Xue, "The selectivity of nanoparticles for polydispersed ligand chains during the grafting-to process: a computer simulation study", Physical Chemistry Chemical Physics ,2018, 20(3), 2066-2074.
  21. Lu-Hua Zhang, Wen-Cui Li, Hong Liu, Quan-Gao Wang, Lei Tang, Qing-Tao Hu, Wen-Jing Xu, Wei-Hong Qiao, Zhong-Yuan Lu and An-Hui Lu*, "Thermoregulated Phase-Transition Synthesis of Two-Dimensional Carbon Nanoplates Rich in sp2 Carbon and Unimodal Ultramicropores for Kinetic Gas Separation", ACIE, 2018, 57(6), 1632-1635.
  22. Hui-Min Gao, Hong Liu, Hu-Jun Qian, Guisheng Jiao, Zhong-Yuan Lu*, "Multiscale Simulations of Ligand Adsorption and Exchange on Gold Nanoparticles", Physical Chemistry Chemical Physics ,2018, 20(3), 1381-1394.
  23. 2017:

  24. Gui-Sheng Jiao, Yue Li, Hu-Jun Qian*, Zhong-Yuan Lu, "Disperse cyclic diblock copolymer: Another promising candidate for fabricating irregular bicontinuous structure", Mol. Simulat., 2017, 44, 137-146.
  25. 朱有亮, 李占伟, 孙昭艳, 吕中元, "超支化分子自组装形成纳米纤维的计算机模拟研究", Acta Polym. Sin., 2017, (2)351-358.
  26. Tao Chen, Hu-Jun Qian*, Zhong-Yuan Lu, "Diffusion dynamics of nanoparticles in all-polymer nanocomposites", Chem. Phys. Lett., 2017, 687(1),96-100.
  27. Jun-Bing Fan, Yongyang Song, Hong Liu, Zhongyuan Lu, Feilong Zhang, Hongliang Liu, Jingxin Meng, Lin Gu, Shutao Wang*, Lei Jiang, "A General Strategy to Synthesize Chemically and Topologically Anisotropic Janus Particles", Science Advances, 2017 3:e1603203.
  28. Bo Zhang, Rui Shi, Weilin Duan, Zhonglong Luo, Zhong-Yuan Lu, Shuxun Cui*, "Direct Comparison between Chemisorption and Physisorption: A Study of Poly(ethylene glycol) by Means of Single-molecule Force Spectroscopy and Monte Carlo Simulations", RSC Adv., 2017 7:33883-33889.
  29. Bo Cheng, Lu Qian, Hu-jun Qian, Zhong-Yuan Lu, Shuxun Cui*, "Effects of Stereo-regularity on the Single-chain Mechanics of Polylactic Acid and Its Implications on the Physical Properties of the Bulk Materials", Nanoscale., 2017,9, 14312-14316.
  30. Ying Wang, Hanwen Pei, Yan Jia, Jianhua Liu, Zelun Li, Kelong Ai*, Zhongyuan Lu, Lehui Lu*, "Synergistic Tailoring of Electrostatic and Hydrophobic Interactions for Rapid and Specific Recognition of Lysophosphatidic Acid, JACS, 2017, 139, 11616-11621.
  31. Haina Tan, Chunyang Yu, Yongfeng Zhou*, Zhongyuan Lu, Deyue Yan, "A dissipative particle dynamics simulation study on phase diagrams for the self-assembly of amphiphilic hyperbranched multiarm copolymers in various solvents", Soft Matter, 2017, 13, 6178-6188.
  32. Xiang-Meng Jia, Rui Shi, Gui-Sheng Jiao, Tao Chen, Hu-Jun Qian*, Zhong-Yuan Lu, “Temperature Effect on Interfacial Structure and Dynamics Properties in Polymer/Single-Chain Nanoparticle Composite”, Macromolecular Chemistry and Physics2017, 218(16):1700029.
  33. Rui Shi, Hu-Jun Qian* and Zhong-Yuan Lu, “Computer simulation study on the self-assembly of unimodal and bimodal polymer-grafted nanoparticles in a polymer melt”, Phys. Chem. Chem. Phys., 2017, 19(35):16524-16532.
  34. Gui-Sheng Jiao, Hu-Jun Qian*, Zhong-Yuan Lu, “Temperature induced transition from acceleration to deceleration of the diffusion of polymers by soft nanoparticles in their composite”, Chem. Phys. Lett., 2017, 677, 152.
  35. Hu-Jun Qian*, Ying Wang, Keiji Morokuma, “Quantum mechanical simulation reveals the role of cold helium atoms and the coexistence of bottom-up and top-down formation mechanisms of buckminsterfullerene from carbon vapor”, Carbon, 2017, 114, 635.
  36. Han-Wen Pei, Xiao-Li Liu, Hong Liu*, You-Liang Zhu and Zhong-Yuan Lu. "Enhancement of surface nonwettability by grafting loops", Physical Chemistry Chemical Physics, 2017, 19(6):4710-4718.
  37. 徐婉珍, 邱春孝, 黄卫红, 刘鸿, 杨文明*,量子点荧光印迹传感器的计算机模拟设计、 制备及检测河水中4-硝基苯酚的应用,高等学校化学学报,2017, 38(7), 1155-1162.
  38. Yao-Hong Xue, Wei Quan, Xiao-Li Liu, Cheng Han, Hua Li, Hong Liu*, "Dependence of Grafted Polymer Property on the Initiator Site Distribution in Surface-Initiated Polymerization: A Computer Simulation Study", Macromolecules ,2017, 50 (17), 6482-6488.
  39. Di Xiang, Hong Liu, Lei Yang Jiaqi Zhu, Zhongyuan Lu, Ying Hou and Ming Yang*,"From Molecular-Level Organization to Nanoscale Positioning: Synergetic Ligand Effect on the Synthesis of Hybrid Nanostructures", Adv. Func. Mater.,2017, 27, 1703006.
  40. Shan-Long Li, Ying-Li Zhang, Hong-Liu ,Chun-Yang Yu, Yong-Feng Zhou* ,De-Yue Yan, "Asymmetric Polymersomes from an Oil-in-Oil Emulsion: A Computer Simulation Study", Langmuir, 2017, 33 (38), 10084-10093.
  41. Meng-Chi Sun, Bing-Yu Li, Yan-Chun Li, Yang-Dan Liu, Qi Liu, Hai-Lun Jiang, Zhong-Gui He, Yong-Shan Zhao*, Jin Sun*, “Experimental observations and dissipative particle dynamic simulations on microstructures of pH-sensitive polymer containing amorphous solid dispersions”, International Journal of Pharmaceutics, 2017, 517(1-2):185-195.
  42. Yu Bao, Duo Xu, Lu Qian, Li Zhao, Zhong-Yuan Lu, Shuxun Cui*, “Revealing the Key Role of Water on the Biological Functions of Amylose and Natural Cellulose by Comparative Single-Molecule Studies”, Nanoscale, 2017, 9(10):3382-3385.
  43. Jing-Chuan Song, Fei-Fei Xue, Xing-Xing Zhang, Zhong-Yuan Lu, Zhao-Yan Sun*, “Synthesis of yolk-shell mesoporous silica nanoparticles via a facile one-pot approach”, Chemical Communications, 2017, 53(26):3761-3764.
  44. Jun Lu, Yi-Xin Chang, Ning-Ning Zhang, Ying Wei, Ai-Ju Li, Jia Tai, Yao Xue, Zhao-Yi Wang, Yang Yang, Li Zhao, Zhong-Yuan Lu, Kun Liu*, “Chiral Plasmonic Nanochains via the Self-Assembly of Gold Nanorods and Helical Glutathione Oligomers Facilitated by Cetyltrimethylammonium Bromide Micelles”, Acs Nano, 2017, 11(4):3463-3475.
  45. 2016:

  46. Tao Chen, Hu-Jun Qian*, and Zhong-Yuan Lu, “Note: Chain length dependent nanoparticle diffusion in polymer melt: Effect of nanoparticle softness”, J. Chem. Phys. , 2016, 145, 106101.
  47. Gui-Sheng Jiao, Yue Li, Hu-Jun Qian*, Zhong-Yuan Lu, “Computer simulation study of polydispersity effect on the phase behavior of short diblock copolymers”, Polymer ,2016, 96, 6.
  48. Shu-Jia Li, Shi-Jie Xie, Yan-Chun Li,* Hu-Jun Qian, and Zhong-Yuan Lu, “Influence of molecular-weight polydispersity on the glass transition of polymers”, Phys. Rev. E, 2016, 93, 012613.
  49. Sheng-Chun Yang, Yong-Lei Wang, Gui-Sheng Jiao, Hu-Jun Qian,* and Zhong-Yuan Lu, “Accelerating Electrostatic Interaction Calculations with Graphical Processing Units Based on New Developments of Ewald Method Using Non-Uniform Fast Fourier Transform”, J. Comp. Chem., 2016, 37, 378.
  50. Yang Wang, Bao Li,* Hujun Qian, and Lixin Wu*, “Controlled Triol-Derivative Bonding and Decoration Transformation on Cu-Centered Anderson−Evans Polyoxometalates”, Inorg. Chem.,2016,  55, 4271.
  51. Dan Xu, Hong Liu*, You-Liang Zhu, Zhong-Yuan Lu*, “Three-dimensional inverse design of nanopatterns with block copolymers and homopolymers”, Nanoscale, 2016, 8(9):5235-5244.
  52. Qing-Zhi Zou, Zhan-Wei Li*, Zhong-Yuan Lu, Zhao-Yan Sun*, “Supracolloidal helices from soft Janus particles by tuning the particle softness”, Nanoscale, 2016, 8(7):4070-4076.
  53. You-Liang Zhu, Zhong-Yuan Lu, Zhao-Yan Sun*, “The mechanism of the emergence of distinct overstretched DNA states”, Journal of Chemical Physics, 2016, 144(2):024901.
  54. You-Liang Zhu, Zhong-Yuan Lu, Giuseppe Milano, An-Chang Shi, Zhao-Yan Sun*, “Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems”, Physical Chemistry Chemical Physics, 2016, 18(14):9799-9808.
  55. Xiang-Ze Zeng, Bin Li, Qin Qiao, Li-Zhe Zhu, Zhong-Yuan Lu*, Xu-Hui Huang*, “Elucidating dominant pathways of the nano-particle self-assembly process”, Physical Chemistry Chemical Physics, 2016, 18(34):23494-23499.
  56. Han-Wen Pei, Hong Liu*, You-Liang Zhu, Zhong-Yuan Lu, “Understanding the wettability of a hairy surface: effect of hair rigidity and topology”, Physical Chemistry Chemical Physics, 2016, 18(28):18767-18775.
  57. Zhong-Long Luo, Bo Zhang, Hu-Jun Qian, Zhong-Yuan Lu, Shu-Xun Cui*, “Effect of the size of solvent molecules on the single-chain mechanics of poly(ethylene glycol): implications on a novel design of a molecular motor”, Nanoscale, 2016, 8(41): 17820-17827.
  58. Xi Yang, Zhong-Yuan Lu*, “Control globular structure formation of a copolymer chain through inverse design”, Journal of Chemical Physics, 2016, 144(22):224902.
  59. Hu-Jun Qian*, Gui-Sheng Jiao, Yan-Chun Li, Zhong-Yuan Lu, “A Mini Review of the Dissipative Particle Dynamics Study of the Polydispersity Effect on the Phase Behavior of Block Copolymers”, Acta Polymerica Sinica, 2016, (8):1011-1020.
  60. Lin Ai, Yan-Chun Li, Zhen-Nan Wu, Jia-Le Liu, Yu Gao, Yi Liu, Zhong-Yuan Lu, Hao Zhang*, Bai Yang, “Photoinduced Conversion of Cu Nanoclusters Self-Assembly Architectures from Ribbons to Spheres”, Journal of Physical Chemistry C, 2016, 120(42):24427-24436.
  61. Xiang Luo, Shi-Jie Xie, Wei Huang*, Bo-Na Dai, Zhong-Yuan Lu*, De-Yue Yan, “Effect of branching architecture on glass transition behavior of hyperbranched copolystyrenes: the experiment and simulation studies”, Chinese Journal of Polymer Science, 2016, 34(1):77-87.
  62. Hong Liu*, You-Liang Zhu, Zhong-Yuan Lu, Florian Muller-Plathe, “Chain Growth Algorithm in Coarse-Grained Simulations”, Journal of Computational Chemistry, 2016, 37(30):2634-2646.
  63. Zhan-Wei Li, You-Liang Zhu, Zhong-Yuan Lu, Zhao-Yan Sun*, “Supracolloidal fullerene-like cages: design principles and formation mechanisms”, Physical Chemistry Chemical Physics, 2016, 18(47):32534-32540.
  64. Zhan-Wei Li, You-Liang Zhu, Zhong-Yuan Lu, Zhao-Yan Sun*, “A versatile model for soft patchy particles with various patch arrangements”, Soft Matter, 2016, 12(3):741-749.
  65. 2015:

  66. Tao Chen, Hu-Jun Qian,* You-Liang Zhu, and Zhong-Yuan Lu, “Structure and Dynamics Properties at Interphase Region in the Composite of Polystyrene and Cross-Linked Polystyrene Soft Nanoparticle”, Macromolecules, 2015, 48, 2751.
  67. H. P. Xiang, H. J. Qian, Z. Y. Lu, M. Z. Rong* and M. Q. Zhang*, “Crack healing and reclaiming of vulcanized rubber by triggering the rearrangement of inherent sulfur crosslinked networks”, Green Chem. , 2015, 17, 4315.
  68. Dan Li, Xiangmeng Jia, Xiao Cao, Tianyang Xu, Haolong Li,* Hu-Jun Qian,* and Lixin Wu*, “Controllable Nanostructure Formation through Enthalpy-Driven Assembly of Polyoxometalate Clusters and Block Copolymers”, Macromolecules, 2015, 48, 4104.
  69. Shi-Jie Xie, Hu-Jun Qian, Zhong-Yuan Lu*, “Hard and soft confinement effects on the glass transition of polymers confined to nanopores”, Polymer, 2015, 56, 545.
  70. Shi-Jie Xie, Hu-Jun Qian, Zhong-Yuan Lu*, “The glass transition of polymers with different side-chain stiffness confined in freestanding thin films”, J. Chem. Phys., 2015, 142, 074902.
  71. Yan-Chun Li*, Yang Li, “Computer Simulation Study on the Molecular Design and the Self-Assembly Process of Au-Nanoparticle and Polymer Composite System”, Progress in Chemistry, 2015, 27(7): 848-852.
  72. Ming-Li Yue, Yan-Chun Li, Ying Hou, Wen-Xin Cao, Jia-Qi Zhu, Jie-Cai Han*, Zhong-Yuan Lu*, Ming Yang*, “Hydrogen Bonding Stabilized Self-Assembly of Inorganic Nanoparticles: Mechanism and Collective Properties”, ACS Nano, 2015, 9(6): 5807-5817.
  73. Zhen-Nan Wu, Jia-Le Liu, Yan-Chun Li, Zi-Yi Cheng, Ting-Ting Li, Hao Zhang*, Zhong-Yuan Lu, Bai Yang, “Self-Assembly of Nanoclusters into Mono-, Few-, and Multilayered Sheets via Dipole-Induced Asymmetric van der Waals Attraction”, ACS Nano, 2015, 9(6): 6315-6323.
  74. Wei Wang, Yan-Chun Li, Zhong-Yuan Lu*, “Coil to Globule Transition of Homo- and Block-copolymer with Different Topological Constraint and Chain Stiffness”, Science China Chemistry, 2015, 58(9): 1471-1477.
  75. Bao, Y, Qian, HJ, Lu, ZY, Cui, SX, “Revealing the Hydrophobicity of Natural Cellulose by Single-Molecule Experiments”, Macromolecules, 2015, 48:3685.
  76. Beier Lyu, Wenli Cha, Tingting Mao, Yuanzi Wu, Hujun Qian, Yitian Zhou, Xiuli Chen, Shen Zhang, Lanying Liu, Guang Yang, Zhongyuan Lu, Qiang Zhu*, and Hongwei Ma*, “Surface Confined Retro Diels–Alder Reaction Driven by the Swelling of Weak Polyelectrolytes”, ACS Appl. Mater. Interfaces, 2015, 7:6254–6259.
  77. Haina Tan, Wei Wang, Chunyang Yu*, Yongfeng Zhou*, Zhongyuan Lu*, Deyue Yan, “Dissipative particle dynamics simulation study on self-assembly of amphiphilic hyperbranched multiarm copolymers with different degrees of branching”, Soft Matter, 2015, 11:8460-8470.
  78. Jing-Chuan Song, Fei-Fei Xue, Zhong-Yuan Lu, Zhao-Yan Sun*, “Controllable synthesis of hollow mesoporous silica particles by a facile one-pot sol-gel method”, Chemical Communications, 2015, 51:10517-10520.
  79. Jian-Xin Chen, Chun-Yang Yu, Zeng-Qian Shi, Song-Rui Yu, Zhong-Yuan Lu, Weng-Feng Jiang, Meng Zhang, Wei He*, Yong-Feng Zhou*, De-Yue Yan, “Ultrathin Alternating Copolymer Nanotubes with Readily Tunable Surface Functionalities”, Angewandte Chemie-International Edition, 2015, 54:3621-3625.
  80. Han-Wen Pei, Hong Liu*, Zhong-Yuan Lu*, You-Liang Zhu, “Tuning surface wettability by designing hairy structures”, Physical Review E, 2015, 91:020401.