于养信：教授

化学工程系热力学研究室

电话：86－10－62782558

传真：86－10－62770304

电子邮件：yangxyu@mail.tsinghua.edu.cn

                    yuyx@chemeng.tsinghua.edu.cn

 

                                   

　

　

  

          

个人简历：

1966年3月生于陕西省西安市

1988年清华大学化学工程系本科毕业，获工学学士学位

1991年获清华大学化学工程系化学工程专业硕士学位

2005年获清华大学化学工程系化学工程与技术专业博士学位

1991年至今在清华大学化学工程系任教

1998年晋升为副教授，2005年12月晋升为教授

2001年4月至2002年9月在美国加州大学(Riverside)进行访问研究

已在国内外刊物上发表学术论文110余篇，其中SCI收录73篇，EI收录论文80篇，SCI统计他引720余次。

                        

　

 

 

 

　

          

研究领域：生物体液结构和扩散性质，界面化学工程，工业尾气能量与物质的综合利用、化工热力学

生物体液结构和扩散性质研究：

    我们以生物体液为研究对象，探讨电解质小离子对脱氧核糖核酸(DNA)和核糖核酸(RNA)以及蛋白质的结构和扩散的影响。应用计算机分子模拟和密度泛函理论，研究离子在生物大分子周围的密度分布，探讨体液中PH值和小离子种类及其浓度对生物大分子-配体作用的影响，定量计算DNA构象转变的溶液条件，同时揭示体液在细胞膜内外的扩散规律。这些研究对于化学工程中核酸和蛋白酶的生产与提纯以及制药工业都有着重要的意义，同时也能帮助我们认识某些疾病的发病原因(例如有一种糖尿病就是由于胰岛素和糖的结合能力下降造成的)。

界面化学工程：

     针对化学、化工、生物、医药、材料以及环境中的复杂双液相反应和分离体系，研究微孔液、胶团和反胶团的微、介观结构和界表面性质，以及各种实际流体在微、介观尺度下的密度分布、液-液平衡以及传递性质。纳米技术的最新发展面临的任务是不仅要测量原子的性质，而且要控制原子在复杂组装体中的排列及其性质。这些组装体通常由流体在界面处形成，这就需要用密度泛函理论和分子模拟从理论上解决组装体形成过程出现的流体界面问题。例如，现代纳米技术中的通过分子印记制备模板组装体，通过溶剂蒸发制备以自组装二氧化硅为基础的纳米结构材料以及通过化学识别作用制备可控转换性质的双层脂肪流体等都涉及到流体的界面问题。尤其是由于大部分化学反应发生在催化剂表面，许多分离设备的效率取决于相界面性质，纳米材料的制备和生产需要在界面层进行，所以进一步开展密度泛函理论和分子模拟的应用研究对于化学工程学科发展和新型化学反应及分离工艺的开发等，具有重要的意义。

工业尾气能量与物质的综合利用

     工业尾气(如锅炉烟道气、纺织行业定型机尾气等)未经处理排放是造成空气污染的主要原因之一。我们针对不同工业尾气的温度和组成，研究对其余热和组成的综合利用，达到节能和废物(尾气中的有机物等)的循环回收，设计尾气净化处理和有机物回收的工艺路线及相关设备。开发生物质气脱除二氧化碳的新工艺。此项研究对于治理大气环境污染有着重要的意义和经济价值。

溶液性质及流体相平衡的统计力学研究

   化学工业加工的对象大多是处于液体状态。由于产品日趋繁复，液体体系已由简单流体发展为电解质溶液、高聚物溶液、生物大分子溶液、胶体溶液等。流体所处条件也更为苛刻，如高温、高压、超临界等。因此从流体的分子性质出发，由统计力学所建立的液体理论推算及预测流体的性质，已成为化工产品及过程开发的关键。

分子模拟的应用研究

应用分子模拟技术，采用商用软件Material Studio和Amber软件包以及本课题组积累的分子模拟软件，模拟研究电池储能体系、超级电容器、生物双分子层结构与功能、膜材料及其分离特性、DNA与蛋白质药物的作用机理等，并对模拟出的有良好应用前景的体系，做进一步的实验研究以及工业化设计。

                             

 

　

 

          

教学工作：

主讲研究生的《流体计算计模拟及其进展》和《高等化工热力学》两门课程

　

                             

 

 

 

                    

著作：

化工热力学——基本内容，习题详解和计算程序，清华大学出版社，2000年

代表性论文：

1.   Yu Yang-Xin, Li Ying-Feng, Zheng Yuan-Xiang, Thin-thick film transitions on a planar solid surface: A density functional study, Chinese Physics Letters, 27(3): 037101 (2010)

2.  Li Ying-Feng, Yu Yang-Xin, Zheng Yuan-Xiang, Li Ji-Ding, Shift of the azeotropic point of binary Lennard-Jones mixtures confined in a slit-like pore, Fluid Phase Equilibria, 292: 110-116 (2010)

3.    Hu Jia-Wen, Yu Yang-Xin, High-order virial coefficients and equation of state for hard sphere and hard disk systems, Phys. Chem. Chem. Phys., 11: 9382-9390 (2009). (SCI号: 506SF)

4.    Peng Bo, Yu Yang-Xin, Ion distributions, exclusion coefficients, and separation factors of electrolytes in a charged cylindrical nanopore: A partially perturbative density functional theory study, J. Chem. Phys., 131: 134703 (2009). Has been selected for the October 19, 2009 issue of Virtual Journal of Nanoscale Science & Technology and the October 15, 2009 issue of Virtual Journal of Biological Physics Research. (SCI号: 507BR ; EI号：20094512426771)

5.   Yu Yang-Xin, A novel weighted density functional theory for adsorption, fluid-solid interfacial tension, and disjoining properties of simple liquid films on planar solid surfaces,  J. Chem. Phys. 131( 2): 024704 ( 2009). (SCI号: 470NU; EI号：20093012221664)

 6.   Hu Jia-Wen, Yu Yang-Xin,  Prediction and Refinement of High-Order Virial Coefficients for a Hard-Sphere System, Chinese Physics Letters,  26(8): 086404 (2009). (SCI号: 479ME)

7.   Qin Shan-Shan, Yu Zhi-Wu, Yu Yang-Xin, Structural Characterization on the Gel to Liquid-Crystal Phase Transition of Fully Hydrated DSPC and DSPE Bilayers, J. Phys. Chem. B, 113( 23): 8114-8123 (2009). (SCI号: 454JW; EI号：20092712167924)

8.    Qin Shan-Shan, Yu Zhi-Wu, Yu Yang-Xin, Structural and kinetic properties of a-tocopherol in phospholipids bilayers, a molecular dynamics simulation study, J. Phys. Chem. B, 113(52): 16537-16546 (2009). (SCI号: 534ZS; EI号：20100112617379)

9.     Wang Ke, Yu Yang-Xin, Gao Guang-Hua, Density functional study on the structural and thermodynamic properties of aqueous DNA-electrolyte solution in the frame work of cell model, J. Chem. Phys., 128: 185101 (2008). (SCI号: 302QJ; EI号：082211280038)

10.  Peng Bo, Yu Yang-Xin, A density functional theory with a mean-field weight function: Applications to surface tension, adsorption, and phase transition of a Lennerd-Jones fluid in a slit-like pore, J. Phys. Chem. B, 112(48): 15407-15416 (2008). (SCI号: 376YF; EI号：20090111826315)

11.  Peng Bo, Yu Yang-Xin, A density functional theory for Lennard-Jones fluids in cylindrical pores and its applications to adsorption of nitrogen on MCM-41 materials, Langmuir, 24: 12431-12439 (2008) (SCI号: 336UL; EI号：084811745820)

12.  Yu Yang-Xin, Zhao Jin, Andrew E. Bayly, Development of surfactants and builders in detergent formulations, Chinese J. Chem. Eng., 16(4): 517-527 (2008). (SCI号: 346WN; EI号：083611520420)

13.  Yu Yang-Xin, Jin Lin, Thermodynamic and structural properties of mixed colloids represented by a hard-core two-Yukawa mixture model fluid: Monte Carlo simulation and an analytical theory, J. Chem. Phys., 128: 014901 (2008).(SCI号: 248YR; EI号：080311031905)

14.  Yu Yang-Xin, Qiang Gong, Li-Li Huang, Measurement of activity coefficient at infinite dilution of hydrocarbons in sulfolane using gas-liquid chromatography, J. Chem. Eng. Data, 52(4): 1459-1463 (2007). (SCI号: 189CO; EI号：073310760819)

15.   Gao Guang-Hua, Shi Hong-bing, Yu Yang-Xin, Mutual dffusion coefficients of concentrated 1:1 electrolyte from the modified mean spherical approximation, Fluid Phase Equilibria, 256: 105-111 (2007). (SCI号: 185VW; EI号：072210631247)

16.  Wang Ke, Yu Yang-Xin, Gao Guang-Hua, Luo Guang-sheng, Preferential interaction between DNA and small ions in mixed-size counterion systems: Monte Carlo simulation and density functional study, J. Chem. Phys., 126: 135102 (2007). (SCI号：154MT; EI号：071510548527)

17.  Yu Yang-Xin, Wang Ke, Gao Guang-Hua, Density functional study on the osmotic coefficient for the DNA-electrolyte solutions, Fluid Phase Equilibria, 256: 20-26 (2007). (SCI号: 185VW; EI号：072210631238)

18.  Shang Wei-Juan, Wang Xiao-Lin, Yu Yang-Xin, Theoretical calculation on the membrane potential of charged porous membranes in 1-1, 1-2, 2-1 and 2-2 electrolyte solutions, J. Membrane Sci., 285(1-2): 362-375 (2006). (SCI号：107ZH; EI号：EI 064210190890)

19.  Jin Lin, Yu Yang-Xin, Gao Guang-Hua, A molecular-thermodynamic model for the interactions between globular proteins: Applications to bovine serum albumin (BSA), lysozyme, a-chymotrypsin, and immuno-gamma-globulins (IgG) solutions. J. Colloid Interface Sci., 304: 77-83 (2006). (SCI号：099KK; EI号：EI 064310199885)

20.  Yu Yang-Xin, Gao Guang-Hua, Wang Xiao-Lin, Density functional theory study on the structure and capillary phase transition of a polymer melt in a slitlike pore: Effect of attraction, J. Phys. Chem. B, 110(29): 14418-14425 (2006). (SCI号：065EI; EI号：EI063310061827)

21.   Yu Yang-Xin, You Feng-Qi, Tang Yiping, Gao Guang-Hua, Li Yi-Gui, Structure and adsorption of a hard-core multi-Yukawa fluid confined in a slitlike pore: grand canonical Monte Carlo simulation and density functional study, J. Phys. Chem. B, 110(1): 334-341 (2006).

22.  Wang Shu-Mei, Yu Yang-Xin, Gao Guang-Hua, Grand canonical Monte Carlo and non-equilibrium molecular dynamics simulation study on the selective adsorption and fluxes of oxygen/nitrogen gas mixtures through carbon membranes, J. Membrane Sci., 271: 140-150 (2006).

23.  Yu Yang-Xin, Wu Jianzhong, You Feng-Qi, Gao Guang-Hua, A self-consistent theory for the inter- and intramolecular correlation functions of a hard-sphere-Yukawa-chain fluids, Chin. Phys. Lett., 22(1): 246-249 (2005).

24.  You Feng-Qi, Yu Yang-Xin, Gao Guang-Hua, Structure of inhomogeneous attractive and repulsive hard-core Yukawa fluid: Grand canonical Monte Carlo simulation and density functional theory study, J. Phys Chem. B, 109(8):  3512-3518 (2005).

25.  You Feng-Qi, Yu Yang-Xin, Gao Guang-Hua, Structures and adsorption of binary hard-core Yukawa mixtures in a slitlike pore: Grand canonical Monte Carlo simulation and density functional study, J. Chem. Phys., 123: 114705 (2005).

26.  Yu Yang-Xin, Tian Ai-Wei, Gao Guang-Hua, Prediction of collective diffusion coefficient of bovine serum albumin in aqueous electrolyte solution with hard-core two-Yukawa potential, Phys. Chem. Chem. Phys., 7: 2423-2428 (2005). 

27.  Zhang Yang, Yang Jichu, Yu Yang-Xin, Dielectric constant and density dependence of the structure of supercritical carbon dioxide using a new modified empirical potential model: A Monte Carlo simulation study, Journal of Physical Chemistry B, 109: 13375-13382 (2005).

28.  Wang Ke, Yu Yang-Xin, Gao Guang-Hua, Luo Guang-sheng, Density functional theory and Monte Carlo simulation study on the electric double layer around DNA in mixed-size counterion systems, J. Chem. Phys., 123: 234904 (2005).

29. Yu Yang-Xin, Wu Jianzhong, Xin Yu-Xuan, Gao Guang-Hua, Structures and correlation functions of multicomponent and polydisperse hard sphere mixtures from a density functional theory, Journal of Chemical Physics, 121(3): 1535-1541 (2004).

30. Wang Ke, Yu Yang-Xin, Gao Guang-Hua, Density functional study on the structure and thermodynamic properties of small ions around polyanionic DNA, Physics Review E, 70: 011912 (2004);  Collected by Virtual Journal of Biological Physics Research, Volume 8, Issue 3, (August 1, 2004).

31. Yu Yang-Xin, Wu Jianzhong, Gao Guang-Hua, Density-functional theory of spherical electric double layers and zeta potentials of colloidal particles in restricted-primitive-model electrolyte solutions. Journal of Chemical Physics, 120(15): 7223-7233 (2004); Collected by Virtual Journal of Biological Physics Research, Volume 7, Issue 7, (April 1, 2004).

32.      Yu Yang-Xin, Wu Jiangzhong, A modified  fundamental measure theory for spherical particles in microchannels, Journal of Chemical Physics, 119(4): 2288-2295 (2003) 

33.   Yu Yang-Xin, Wu Jianzhong, Extended test-particle method for predicting the inter- and intramolecular correlation functions of polymeric fluids. Journal of Chemical Physics, 118(8): 3835-3842(2003) (SCI号 : 642KP; EI号：EI03127404311). Collected by Virtual Journal of Biological Physics Research, Volume 5, Issue 4, (Feb. 15, 2003).

 34.  Yu Yang-Xin, Gao Guang-Hua, Daridon J-L, Lagourette B, Prediction of solid-liquid equilibria in mixed electrolyte aqueous solution by the modified mean spherical approximation, Fluid Phase Equilibria, 206(1-2): 205-214 (2003). (SCI号 : 681WV; EI号：EI03217475267)

35.   Yu Yang-Xin, Wu Jianzhong, Density functional theory for inhomogeneous mixtures of polymeric fluids, Journal of Chemical Physics, 117(5): 2368-2376 (2002). (SCI号: 574DY; EI号：EI02367067636)

36.     Yu Yang-Xin, Wu Jianzhong, A Fundamental-measure theory for inhomogeneous associating fluids, Journal of Chemical Physics, 116(16): 7094-7103 (2002). (SCI号 : 541FB; EI号：EI02226964225)

37.     Yu Yang-Xin, Wu Jianzhong, Structures of hard-sphere fluids from a modified fundamental-measure theory. Journal of Chemical Physics, 117: 10156~10164(2002) (SCI号 : 617BP; EI号：EI03037325984)

38.  Gu Chong, Gao Guang-Hua, Yu Yang-Xin, Density functional study of hydrogen adsorption at low temperatures, Journal of Chemical Physics, 119(1): 488-495 (2003) (SCI号 : 691BR)

39.   Yu Yang-Xin, Li Yi-Gui, Excess Molar Volumes of Sulfolane in Binary Mixtures with Six Aromatic Hydrocarbons at 298.15K, Fluid Phase Equilibria, 147:207-213(1998). (SCI号：102YF；EI号：EIP98074308214).

40.         Yu Yang-Xin, Liu Jian-Gang, Gao Guang-Hua, Isobaric Vapor-Liquid Equilibria for Three Aromatic Hydrocarbon-Tetraethylene Glycol Binary Systems at 101.33KPa, Fluid Phase Equilibria, 157: 299-307(1999).  (SCI号：196UW; EI号：EIP99064706932)

41.       Yu Yang-Xin, Bao Tie-Zhu, Gao Guang-Hua, Li Yi-Gui, Densities and Apparent Molar Volumes for Aqueous Solutions of HNO3-UO2(NO3)2 at 298.15K, Journal of Radioanalytical and Nuclear Chemistry, 241[2]: 373-377 (1999). (SCI号：225XN)

42.     Gao Guang-Hua, Tan Zhi-Qiang, Yu Yang-Xin, Calculation of High Pressure Solubility of Gas in Aqueous Electrolyte Solution Based on non-Primitive Mean Spherical Approximation and Perturbation Theory, Fluid Phase Equilibria, 165: 169-182 (1999). (SCI号：260HL; EI号：EI99124948779)

43.      Yu Yang-Xin, Gao Guang-Hua, Self-Diffusion Coefficient Equation for Polyatomic Fluid, Fluid Phase Equilibria, 166: 111-124 (1999). (SCI号：265RT; EI01015486967)

44.     Yu Yang-Xin, Gao Guang-Hua, Lennard-Jones Chain Model for Self-Diffusion of n-Alkanes, International Journal of Thermophysics, 21[1]: 57-70 (2000). (SCI号: 304VZ; EI 号: EI00055168984)

45.     Jiang Qin, Gao Guang-Hua, Yu Yang-Xin, Qin Yong, Solubility of Sodium Dimethyl isophthalate-5-Sulfonate in Water and in Water + Methanol containing Sodium Sulfate, J. Chem. Eng. Data, 45[2]: 292-294 (2000). (SCI号：294GG; EI号: EI00055168886)

46.     Yu Yang-Xin, Liu Jian-Gang, Gao Guang-Hua, Isobaric Vapor-Liquid Equilibria and Excess Volumes for Binary Mixtures Water + Sulfolane, Water + Tetraethylene Glycol, and Benzene + Tetraethylene Glycol, J. Chem. Eng. Data, 45[4]: 570-574 (2000). (SCI号：337PL；EI号：00085294656)

47.     Yu Yang-Xin, Zhang Qing-Yin, Gao Guang-Hua, Thermodynamics of the System HNO3-UO2(NO3)2-H2O at 298.15K, Journal of Radioanalytical and Nuclear Chemistry, 245[3]:  581-587 (2000). (SCI号：360NE)

48.     Yu Yang-Xin, Gao Guang-Hua, Li Yi-Gui, Surface Tension for Aqueous Electrolyte Solutions by the Modified Mean Spherical Approximation, Fluid Phase Equilibria, 173: 23-38(2000).　(SCI号：359WQ；EI号：)

49.     Yu Yang-Xin, Han Ming-Han, Gao Guang-Hua, Self-Diffusion in a Fluid of Square-Well Spheres, Phys. Chem. Chem. Phys., 3(3): 437-443(2001). (SCI号：394TE)

50.     Yu Yang-Xin, Gao Guang-Hua, Study on Self-Diffusion in Water, Alcohols and Hydrogen Fluoride by the Statistical Associating Fluid Theory, Fluid Phase Equilibria, 179: 165-179 (2001). (SCI号：425QV; EI号：EI01226519595)

51.     Gu Chong, Gao Guang-Hua, Yu Yang-Xin, Mao Zong-Qiang, Simulation Study of Hydrogen Storage in Single Walled Carbon Nanotubes, International Journal of Hydrogen Energy, 26(7): 691-696 (2001). (SCI号：452WY; EI号：EI01336614831)

52.     Tan Zhi-Qiang, Gao Guang-Hua, Yu Yang-Xin, Gu Chong, Solubility of oxygen in aqueous sodium carbonate solution at pressures up to 10Mpa, Fluid Phase Equilibira, 180(1-2): 375-382 (2001). (SCI号：431DH; EI号：EI)

53.     Yu Yang-Xin, He Ming-Yan, Gao Guang-Hua, Li Zong-Cheng, Boling points Equilibria for Five Binary Systems of Sulfolane with Aromatic hydrocarbons at 101.33kPa, Fluid Phase Equilibria, 190: 61-71 (2001). (SCI号：499XC; EI号：EI01556804026)

54.    Gu Chong, Gao Guang-Hua, Yu Yang-Xin, Nitta T., Simulation for separation of hydrogen and carbon monoxide by adsorption on single walled carbon nanotubes, Fluid Phase Equilibria, 194: 297-307 (2002). (SCI号: 537TL; EI号：EI02146904769)

55. Yang-Xin Yu, Jiu-Fang Lu, Jing-Shan Tong, Yi-Gui Li, Equation of state for hard-sphere chain molecules, Fluid Phase Eqilibria,  102: 159-172 (1994).(SCI号：QG354； EI号：EIP95032636912)

56. Lu Jiu-Fang, Yu Yang-Xin, Li Yi-Gui, Modification and application of the mean spherical approximation method, Fluid Phase Equilibria, 85: 81-100 (1993). (SCI号：LF773； EI号：EIP93071037481)