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【老师/博士姓名]吕中元教授
【研究方向】The goal of the group is to develop and apply computer simulation techniques on solving soft condensed matter physics problems. Recently we are interested in the following projects:

·         I - Bridging the gap between micro- and mesoscales by developing multiscale simulation techniques
We are trying to systematically coarse-graining from molecular dynamics (MD) to obtain the potential which may be further used on a larger length scale by fitting the fluid structures. A method similar to the reverse Monte Carlo is used. The obtained potential is put in a simulation framework based on dissipative particle dynamics and polyethylene is taken as an example to verify the validity of the coarse-graining method. The dependence of HDPE/LLDPE miscibility on the branch content and the scaling of short chain dynamics are studied. Reasonable results are obtained. By further inserting the atomistic details into the coarse-grained bead via a technique based on the Rosenbluth sampling, we do a fine-graining on the system. Therefore we can generate large scale atomistic configurations of long chains in dense state, which is very difficult starting directly from atomistic detailed model.
Further researches are going on, trying to bridge the gap between meso- and macroscales by linking the simulation techniques of DPD and Computational Fluid Dynamics (CFD).



·         II - The dependence of block copolymer microphase separation on the structure and topology
Block copolymers are macromolecules composed of sequences of chemically distinct and mutually incompatible monomers that are covalently bonded. They tend to form various ordered morphologies which are in general on the nanometer scale through self-assembly and microphase separation. This is a desirable property in research areas such as supramolecular chemistry, materials science, and nanotechnology. The morphologies of block copolymers can be systematically controlled by carefully choosing the polymer segments (the Florry-Huggins interaction parameter χ), the chain length (the degree of polymerization N), and the composition (the monomer volume fraction f). Due to the recent development of experimental technology, synthesizing the block copolymers with variant structure and topology (such like rod-coil, cyclic, and asymmetric miktoarm) is possible. In these cases, characterizing the specific phase diagram and clarifying the possible microphase transition dynamics are nevertheless very important. However, starting from field-based theoretical simulation technique, it is very difficult to add these constraints into the density functionals of the free energy. Thus the particle-based mesoscopic simulation technique such as DPD is much more suitable in these issues.
By using DPD, we have studied the influence of block copolymer structure and topology on the microphase separation behavior. The cyclic block copolymer, the rod-coil block copolymer, the T or Y shaped miktoarm block copolymer, and the asymmetric multi-block copolymer are considered in this project. Further applying the shear onto these systems, we will try to figure out the stability of the possible mesoscale morphologies and the effects of processing onto the system.



·         III - Adsorption and diffusion of polymer chain on surfaces
Polymer molecules adsorbed onto a surface is a very important topic in industry and bio-sciences. Producing durable auto body depends on the affinity between the iron and the paintings – which are normally polymer systems. This a good example for polymer adsorbed onto a solid surface. Another good example is polymer adsorbed onto a membrane, which can be taken as a two-dimensional fluidic surface. Controlling the adsorption of bio-molecules such as DNA and protein on the membrane is crucial for understanding the related biology mechanisms. The adsorption depends on a lot of environmental parameters: temperature, the interaction between the surface and the molecules, the concentration of the solution, the chain length, the pH value, the good or bad solvent, the surface nano-roughness… We are trying to utilize the MD and DPD simulation techniques to elucidate the influences of these parameters on the polymer chain adsorption onto the solid as well as the fluidic surfaces.
The polymer diffusion on the surface is three-dimensional or two-dimensional depending the solvent quality, the chain length, and the polymer-surface interaction. By tuning these parameters we may change 3D to 2D smoothly. Thus the scaling of the polymer dynamics should vary accordingly. Moreover, recent experiments regarding the 2D polymer solution request detailed investigation on the possible reasons for special repatation behavior of dilute polymer solution. We have built up a DPD surface model that may contribute in this interesting topic.



·         IV - Developing parallel MD and DPD codes to study the bio-systems
The block copolymer may form micelles or vesicles in solution. The vesicle systems are extremely interesting because they may serve as the prototype of bio-cells. However, understanding their budding and fusion behaviors on a molecular scale is far from reveal. Moreover, control their formation and transition is very important. By doing this one may compare to the cell systems and subsequently understand the cell biology on a physical basis.
The translocation of a polymer through a small pore is the prototype for gene transition. We have built up a model based on DPD to study the possible influences of such as external field and the polymer-surface interaction on the translocation.
However, the above topics related to the bios-systems require very large-scale simulations. We are expanding our DPD source code into parallel version so that these time-demanding, however very interesting topics are doable.

　

·         V - The dynamic behavior of DPD fluids coupled with reaction
The reaction in the fluids includes irreversible reaction (such as polymerization) and reversible reaction, both of which may seriously affect the dynamic behavior of fluids. For example, there may be a competition between microphase separation which is demixing the different species and the copolymerization which is mixing the particles.  This topic relates to the material processing in industry: the reactive injection molding (RIM) technology is widely used. However, accompanied with the reactions, phase separation may take place in the mold, which will strongly affect the mechanical properties of the final products. Therefore, it is very necessary to study the coupling between the two dynamic processes. Moreover, we can also take into account the interplay between complex molecular structures, the local reaction and the macroscopic phase behavior of the materials.



·         VI - Study complex phase behavior of polymers and colloidal systems with the aid of computer simulations
In contrast to traditional materials, where materials are selected, rather than designed, for specific applications, the next generation of materials will benefit from the a priori design of novel building blocks, programmed for assembly and synthesized with particular needs in mind. To engineer structure formation, we are studying the phase behavior of colloid-like particles which is embedded with a director. We are also considering the self-organization of linear polymers with orientation dependent interactions, the self-assemble of patchy particles, the phase behavior of dipolar hard and soft spheres, the various crystalline phases of colloidal particles, and so on. Moreover, in order to understand the process of crystallization coupled with phase separation, we will study the complex phase behavior of polymer blends with one or more components that can form crystals.
【使用程序】.......
【所在单位】吉林大学理论化学计算国家重点实验室
【联系方式】吉林大学理论化学计算国家重点实验室
Tel.:  86-431-88498017
Fax:  86-431-88498026
E-mail: luzhy@mail.jlu.edu.cn
【单位&个人主页】http://59.72.122.22/infopub25/lvzy/
【简介】Wen-Ze Ou-Yang, Zhong-Yuan Lu, Zhao-Yan Sun*, Li-Jia An, "Molecular dynamics study on the phase diagrams of linear and branched chain molecules",  Chem. Phys., accepted for publication, 2007.        

Hong Liu, Hu-Jun Qian, Ying Zhao, Zhong-Yuan Lu*, "Dissipative particle dynamics simulation study on the binary mixture phase separation coupled with polymerization", J. Chem. Phys., 127,144903, 2007.   

Li-Yan You, Li-Jun Chen, Hu-Jun Qian, Zhong-Yuan Lu*, "Microphase Transitions of Perforated Lamellae of Cyclic Diblock Copolymers under Steady Shear", Macromolecules, 40(14), 5222-5227, 2007.   

Qiu-Xia Chen, Ning Ma, Hu-Jun Qian, Li-Yan Wang*, Zhong-Yuan Lu*, "Layer-by-Layer Assembly of Two Polyacrylate Derivatives: Effect of Solvent Composition and Side-chain Structure", Polymer, 48(9), 2659-2664, 2007.  

Hu-Jun Qian, Li-Jun Chen, Zhong-Yuan Lu*, Ze-Sheng Li, "Surface Diffusion Dynamics of a Single Polymer Chain in Dilute Solution", Phys. Rev. Lett., 99, 068301, 2007.  

Zhan-Wei Li, Zhong-Yuan Lu*, Zhao-Yan Sun*, Ze-Sheng Li, Li-Jia An, "Calculating the Equation of State Parameters and Predicting the Spinodal Curve of Isotactic Polypropylene/Poly(ethylene-co-octene) Blend by Molecular Dynamics Simulations Combined with Sanchez-Lacombe Lattice Fluid Theory", J. Phys. Chem. B, 111(21), 5934-5940, 2007.   

Yan-Dong He, Hu-Jun Qian, Zhong-Yuan Lu*, Ze-Sheng Li, "Polymer translocation through a nanopore in mesoscopic simulations", Polymer, 48(12), 3601-3606, 2007.  

Xiao-Lin Wang, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "Dissipative Particle Dynamics Simulation on the Polymer Membrane Formation by Immersion Precipitation", submitted to J. Membrane Sci., 2007, accepted for publication.


Xiao-Lin Wang,  Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "Molecular Dynamics Simulation Study on Controlling the Adsorption Behavior of Polyethylene by Fine Tuning the Surface Nanodecoration of Graphite",  Langmuir, 23，802-808，2007.  

Li-Jun Chen, Hu-Jun Qian, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "An automatic coarse-graining and fine-graining simulation method: application on polyethylene",  J. Phys. Chem. B, 110(47), 24093-24100, 2006.

Hu-Jun Qian, Li-Jun Chen, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-chung Sun, "The influence of molecule flexibility and shape on the morphology of miktoarm block copolymers in two dimensions",  Europhys. Lett., 74(3), 466–472, 2006.

Hua Yang, Ze-Sheng Li*, Zhong-Yuan Lu, Chia-Chung Sun, " Molecular dynamics simulation study on the melting process of n-heptane layer(s) adsorbed on the graphite (001) surface", Surface Science, 600, 1213-1220, 2006.   

Hua Yang, Zhong-Yuan Lu, Ze-Sheng Li*, Chia-Chung Sun, "A molecular dynamics simulation study of diffusion of single model carbonic chain on graphite (001) surface", J. Mol. Mod., 12, 432-435, 2006.

Wei Liu, Hu-Jun Qian, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "A dissipative particle dynamics study on the morphology changes of diblock copolymer lamellar microdomains due to steady shear", Phys. Rev. E, 74, 021802, 2006.

Hu-Jun Qian, Li-Jun Chen, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-chung Sun, "The dependence of nanostructures on the molecule rigidity of A2(B4)2-type miktoarm block copolymer", J. Chem. Phys., 124, 014903, 2006.

Xiao-Lin Wang, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "Molecular Dynamics Simulation Study on Adsorption and Diffusion Processes of a Hydrophilic Chain on a Hydrophobic Surface", J. Phys. Chem. B, 109, 17644, 2005.   

XiangGui Ye, TongFei Shi, ZhongYuan Lu, Chengxiang Zhang, Zhaoyan Sun*, Lijia An, "Morphology and phase diagram of π-shaped ABC block copolymer", Macromolecules, 38，8853-8857，2005.   

Wen-Ze Ou-Yang, Zhong-Yuan Lu, Tong-Fei Shi, Zhao-Yan Sun*, Li-Jia An, "A molecular dynamics simulation study on the dependence of Lennard-Jones gas-liquid phase diagram on the long-range part of the interactions", J. Chem. Phys., 123, 234502, 2005.

Hua Yang, Ze-Sheng Li*, Zhong-Yuan Lu, Chia-Chung Sun, "Computer simulation studies of the miscibility of poly(3-hydroxybutyrate)-based blends", European Polymer Journal, 41, 2956, 2005.

Zhi-Jie Zhang, Zhong-Yuan Lu*, Ze-Sheng Li, Chia-Chung Sun, "Conformational properties of poly (vinyl fluoride) based upon ab initio electronic structure calculations", Chem. Phys. Lett., 406, 504-508, 2005.

Zhong-Yuan Lu*, Zhao-Yan Sun, Ze-Sheng Li, Li-Jia An, "The stability of 2D tessellation ice on the hydroxylated β-cristobalite (100) surface", J. Phys. Chem.B, 109, 5678-5683, 2005.   

Li-Jun Chen, Zhong-Yuan Lu*, Hu-Jun Qian, Ze-Sheng Li, Chia-chung Sun, "The effects of Lowe-Andersen temperature controlling method on the polymer properties in mesoscopic simulations", J. Chem. Phys., 122,104907, 2005. (* also selected for the March 28, 2005 issue of Virtual Journal of Nanoscale Science and Technology.)   

Hu-Jun Qian, Zhong-Yuan Lu*, Li-Jun Chen, Ze-Sheng Li, Chia-chung Sun, "Dissipative particle dynamics study on the interfaces in incompatible A/B homopolymer blends and with their block copolymers", J. Chem. Phys., 122, 184907, 2005. (* also selected for the May 23, 2005 issue of Virtual Journal of Nanoscale Science and Technology.)   

Hu-Jun Qian, Zhong-Yuan Lu*, Li-Jun Chen, Ze-Sheng Li, Chia-chung Sun, "Computer simulation of cyclic block copolymer microphase separation", Macromolecules, 38, 1395-1401, 2005.

Hua Yang, Ze-Sheng Li*, Zhong-Yuan Lu, Chia-Chung Sun, "A Molecular dynamics simulation study on the crystallization of 22,8-polyurethane", Polymer, 45, 6753-6759, 2004.   

Z. Y. Lu, R. Hentschke, "Computer simulation study on the swelling of a polyelectrolyte gel by a Stockmayer solvent", Phys. Rev. E, 67, 061807, 2003.   

Z. Y. Lu, R. Hentschke, "Swelling of model polymer networks with different cross-link densities: A computer simulation study", Phys. Rev. E, 66, 041803, 2002.   

Xiu-bin Zhang, Ze-sheng Li*, Zhong-yuan Lu, and Chia-Chung Sun, "The crystallization of low-density polyethylene: a molecular dynamics simulation", Polymer, 43(11), 3223, 2002.

Z. Y. Lu, R. Hentschke, "Computer simulation study on the swelling of a model polymer network by a chainlike solvent", Phys. Rev. E, 65, 041807, 2002.

Xiu-bin Zhang, Ze-sheng Li*, Zhong-yuan Lu, and Chia-Chung Sun, "Roles of branch content and branch length in copolyethylene crystallization: Molecular dynamics simulations", Macromolecules, 35(1), 106-111, 2002.

Z. Y. Lu, R. Hentschke, " Swelling of a model polymer network by a one-site solvent: computer simulation and Flory-Huggins-like theory", Phys. Rev. E, 63, 051801, 2001.
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2006Jerry

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csfn(金币+2,VIP+0):填不全没事情呀，能写多少就多少~~快填吧 ^_^
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这些内容填不全啊？怎么办呢？
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fegg7502

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【老师/博士姓名】焦海军
【研究方向】事量子化学
【使用程序】DMOL,VASP,CASTEP,高斯
【所在单位】中国科学院山西煤炭化学研究所
【联系方式】
【单位&个人主页】http://www.sxicc.ac.cn/dispnews.asp?id=488
【简介】男， 1963年11月生，1985年毕业于山西师范大学化学系化学专业，获理学学士学位，1987年赴德国Erlangen-Nuremberg有机化学研究所留学，1992年获得理学硕士学位，1995年获得理学博士学位。毕业后在该所工作至2000年，随后赴法国国家科学研究中心固体材料研究所合作研究， 2001年返回德国，在Rostock大学工作。现为中国科学院山西煤炭化学研究所博士生导师。
焦海军博士多年来一直从事量子化学研究，在反应机理与过渡态、芳香性、过渡金属催化剂研究与新型材料设计方面有相当的积累，并与实验研究的最新结果密切结合，取得了一系列很有价值的研究成果，近年来在 J.Am.Chem.Soc.、Angew.Chem.Int.Ed. 等国际著名学术刊物发表论文140余篇。一、主要研究领域

采用量子化学方法研究有机反应机理、有机化合物芳香性、过渡金属化合物结构性能及新型材料的设计等。

二、主要代表著作

[01] CO2 Reforming of CH4 on Ni(111): A Density Functional Theory Calculation. Wang, S.-G.; Cao, D.-B.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2006, 110, 9976-9983.
[02] Hydroformylation and Isomerization of Allene and Propyne: A Density Functional Theory Study. Huo, C.-F.; Li, Y.-W.; Beller, M.; Jiao, H. Chem. Eur. J. 2005, 11, 889-902.
[03] Density Functional Theory Study of Hydrogen Adsorption on Fe5C2(001), Fe5C2(110), and Fe5C2(100). Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 833-844.
[04] Density Functional Theory Study of CO Adsorption on Molybdenum Sulfide. Zeng, T.; Wen, X.-D.; Wu, G.-S.; Li, Y.-W.; Jiao, H. J. Phys. Chem. B 2005, 109, 2846-2854.
[05] Theoretical ONIOM2 Study On Pyridine Adsorptions in the Channels and Intersection of ZSM-5. Yuan, S. P.; Shi, W.; Li, B.; Wang, J.; Jiao, H. Li, Y.-W. J. Phys. Chem. A 2005, 109, 2594-2601.
[06] Structures and Energies of Coadsorbed CO and H2 on Fe5C2(001), Fe5C2(110) and Fe5C2(100). Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 10922-10935.
[07] Surface Structure and Energetics of Hydrogen Adsorption on the Fe(111) Surface. Huo, C.-F.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 14160-14167.
[08] Surface Structure and Stability of MoSx Model Clusters. Wen, X.-D.; Zeng, T.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 18491-18499.
[09] Chemisorption of CO2 on Nickel Surfaces. Wang, S.-G.; Cao, D.-B.; Li, Y.-W.; Wang, J.; Jiao, H. J. Phys. Chem. B 2005, 109, 18956-18963.
[10] Switching End-on into Side-on C≡N Coordination: A Computational Approach. Huo, C.-F.; Zeng, T.; Li, Y.-W.; Beller, M.; Jiao, H. Organometallics 2005, 24, 6037-6042.
[11] Surface Structure and Energetics of Oxygen and CO Adsorption on α-Mo(0001). Ren, J.; Huo, C.-F.; Wang, J.; Li, Y.-W.; Jiao, H. Surf. Sci. 2005, 596, 212-221.
[12] Catalyzed Chemoselective Hydrogenation of Acrolein. Density Functional Studies. Huo, C.-F.; Li, Y.-W.; Beller, M.; Jiao, H. Organometallic 2004, 23, 2168-2178.
[13] Adsorptions of Ni8 Clusters on the Regular and Defect Sites of the MgO (001) Surface. Wang, S.-G.; Li, Y.-W.; Jiao, H.; Lu, J.-X.; He, M.-Y. J. Phys. Chem. B 2004, 108, 8359-8363.
[14] Density Functional Theory Study of CO Adsorption on Fe5C2(001), -(100), and -110) Surfaces. Cao, D.-B.; Zhang, F.-Q.; Li, Y.-W.; Jiao, H. J. Phys. Chem. B 2004, 108, 9094-9104.
[15] The Structure and Possible Catalytic Sites of Mo3S9 as A Model of Amorphous Molybdenum Trisulfide: A Computational Study. Jiao, H.; Li, Y.-W.; Delmon, B.; Halet, J.-F. J. Am. Chem. Soc. 2001, 123, 7334-7339.
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