于养信——化工热力学专家

专家信息：

于养信，男，1966年03月24日生，清华大学化学工程系教授、博士生导师。

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。发展了非均匀流体的密度泛函理论，广泛应用于吸附、双电层电容器、渗透发电和蓝色能源利用；应用量子密度泛函理论于材料热力学性质与相变现象、二维纳米材料结构稳定性及其在湿空气中稳定性研究。在ACS Applied Materials & Interfaces, Journal of Materials Chemistry A, Journal of Physical Chemistry B/C, Journal of Chemical Physics, Physical Chemistry Chemical Physics等发表SCI收录刊物论文116余篇，撰写教材2部。

教育及工作经历：

1983-1988年，清华大学化学工程系本科毕业，获工学学士学位

1988-1991年，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-1993年，清华大学化学工程系助教

1993年-1998年，清华大学化学工程系讲师

1998年-2002年，清华大学化学工程系副教授

2002年-2003年，美国加州大学河滨分校访问学者

2003年-2005年，清华大学化学工程系副教授

2005年-至今，清华大学化学工程系教授

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。

主讲课程：

研究生课程《高等化工热力学》

研究生课程《流体计算机模拟及其进展》

科学研究：

研究领域：

化工热力学；材料工程热力学；能量存储与转换工程；污染物净化工程。

研究方向：

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：

一、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)。

二、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。

三、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。开发和分子设计脱除汽车尾气中氮化物的分子筛催化剂，应用计算化学研究气体在金属及金属氧化物催化剂表面的化学吸附和物理吸附过程。

四、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。

五、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，模拟研究脱硫脱氮催化反应体系、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。

承担科研项目情况：

1. 离子诱导DNA构象转变的密度泛函理论研究，国家自然科学基金，2009-2011，课题负责人；

2. 应用密度泛函理论研究纳滤膜的分离特性，教育部博士点基金，2008-2010，课题负责人；

3. 膜性质的分子模拟和密度泛函理论研究,973课题，2003-2008，课题负责人；

4. 离子在带电纳米孔内传递的理论研究，自然科学基金,2004-2006,项目负责人；

5. 离子在核酸周围分布及其热力学性质研究, 自然科学基金,2004-2006,项目负责人；

6. 自洽积分方程理论研究电解质溶液扩散性质,自然科学基金,2002-2004,项目负责人。

另外，还承担分子模拟在工业产品性质应用研究、分子筛催化剂设计以及以节能减排为目的换热网络优化等方面的横向课题，与PG、MHI等国际公司和国内企业有着良好的合作关系。

研究成果：

1.在电解质溶液研究方面，首次提出了有效阳离子直径的表达式，并结合原始平均球近似理论(MSA)，成功地关联计算了各种高农电解质及其混合物的活度系数。随后首次将其应用于研究电解质溶液的表面张力；将非原始MSA与微扰理论有机地结合起来，首次成功地应用非原始平均球近似和微扰理论建立了预测电解质溶液高压气体溶解度的理论模型，计算结果与实验值良好。　　

2.在流体扩散性质研究方面，首次以分子模拟数据为基础系统地提出了方阱流体、长链流体和缔合流体的自扩散系数理论模型，其对长链分子(碳原子数达154)和缔合流体计算精度优于国际上现有的各种模型；使用Yukawa模型，结合流体力学理论，提出了预测蛋白质溶液互扩散系数的方法，能解释互扩散系数随浓度变化曲线出现极值的现象。　　

3.在非均匀流体的结构性质研究方面，对基本度量理论(FMT)使用硬球混合物的BMCSL状态方程进行了改进，改进后的理论对非均匀流体在接触点的密度的预测更为准确。将FMT与热力学微扰理论及平均球近似结合，分别提出了准确计算非均匀缔合流体、聚合物和双电层结构的密度泛函计算方法，同时对Percus测试粒子法进行了扩展，首次成功地用密度泛函理论同时预测了聚合物分子间和分子内的相关函数。所提出的密度泛函理论可应用于研究界面吸附、界面张力、受限空间的相平衡、外场对流体结构的影响以及成核现象等。　　

4.在分子模拟研究方面，使用巨正则系综Monte Carlo模拟对碳纳米管储氢和分离气体混合物进行了研究，通过路径积分法计入氢气的量子效应; 研究了磷脂双层摸的结构性质、超临界二氧化碳体系的扩散性质和平衡热力学性质等。

5. 建立了纺织行业中定型机尾气能量和物质回收装置，使尾气排放达到国家标准，回收油品产生了良好的经济效益。

论文专著：

出版专著：

1、《化工热力学——基本内容，习题详解和计算程序》，高光华 于养信，清华大学出版社，2000年.

发表英文部分论文：

[1]Wu, J, Yu, YX .Efficient electrocatalysts refined from metal-dimer-anchored PC6 monolayers for NO reduction to ammonia.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY[0360-3199],Published 2023,Volume 48,Issue 15,Pages 5961-5975.影响因子: 7.2

[2]Chibisov, A, Gnidenko, A, Chibisova, M, Prokhorenko, A, Yu, YX.Quantum-mechanical study of the optimal phosphorus atoms arrangement on silicene.FLATCHEM[2452-2627],Published 2023,Volume 41, 影响因子: 6.2

[3]Chibisov, AN, Chibisova, MA, Prokhorenko, AV, Obrazcov, KV, Fedorov, AS, Yu, YX .Possibilities of Controlling the Quantum States of Hole Qubits in an Ultrathin Germanium Layer Using a Magnetic Substrate: Results from ab Initio Calculations .NANOMATERIALS,Published 2023,Volume 13,Issue 23,

[4]Yu, YX .Sodium/Potassium Intercalation on the Cu4S4 Nanosheet Accompanied by a Surface Phase Transition and Their Competition with Protons .ACS APPLIED ENERGY MATERIALS[2574-0962],Published 2023,Volume 6,Issue 19,Pages 10048-10060 . 影响因子: 6.4

[5]Wu, ZH, Yu, YX, Chibisov, AN. Density functional theory investigation on fast storage of sodium and potassium in Ni2TeO6 as a novel promising cathode material.MATERIALS TODAY ENERGY[2468-6069],Published 2023,Volume 37, 影响因子: 9.3

[6]Yu, YX .Theoretical insights into surface-phase transition and ion competition during alkali ion intercalation on the Cu4Se4 nanosheet.PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076],Published 2023,Volume 26,Issue 1,Pages 323-335 .影响因子: 3.3

[7]Jiang, SY, Guo, T, Yu, YX, Hu, JW .Molecular Dynamics Simulation and a Cubic Equation of State of Supercritical Methane Up to 3000 K and 3000 MPa. INTERNATIONAL JOURNAL OF THERMOPHYSICS[0195-928X], Published 2022, Volume 43, Issue 2,影响因子: 2.416

[8]Guo, Tao,Jiang, Siyu,Yu, YangXin,Hu, Jiawen.Molecular Dynamics Simulations and a Quintic Equation of State for Nitrogen in a Wide P-T Range, with Validation of a Reference Model up to Ultrahigh P-T Conditions.Journal of Chemical and Engineering Data[0021-9568], Published 2022,影响因子: 3.119

[9]Wu, J, Yu, YX. A theoretical descriptor for screening efficient NO reduction electrocatalysts from transition-metal atoms on N-doped BP monolayer.JOURNAL OF COLLOID AND INTERFACE SCIENCE[0021-9797], Published 2022, Volume 623, Pages 432-444 影响因子: 9.965

[10]Wu, J, Yu, YX .Multi-level Descriptor Construction for Screening Eligible Single-Atom-Embedded Ternary B3C2P3 Monolayers as Nitrogen Fixation Catalysts.JOURNAL OF PHYSICAL CHEMISTRY C[1932-7447], Published 2022, Volume 126, Issue 30, Pages 12460-12471 影响因子: 4.177

[11]Yang-Xin Yu*, High storage capacity and small volume change of potassium-intercalation into novel vanadium oxychalcogenide monolayers V2S2O, V2Se₂O and V2Te2O: An ab initio DFT investigation. APPLIED SURFACE SCIENCE[0169-4332]., 2021, 546, 149062 影响因子: 7.392

[12]Li, Jia-Hui; Yu, Yang-Xin*. Enhanced catalytic performance of pillared delta-MnO₂ with enlarged layer spaces for lithium- and sodium-oxygen batteries: a theoretical investigation. Nanoscale, 2021, 13(48): 20637-20648. 影响因子: 8.307

[13]Wu, Jie; Yu, Yang-Xin*.Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation. Journal of Physical Chemistry C, 2021, 125(43): 23699-23708. 影响因子: 4.177

[14]Wu, Jie; Yu, Yang-Xin*.Highly selective electroreduction of nitrate to ammonia on a Ru-doped tetragonal Co₂P monolayer with low-limiting overpotential.Catalysis Science & Technology, 2021, 11(21): 7160-7170.影响因子: 6.177

[15]Wu, Jie; Wen, Jing; Yu, Yang-Xin*.Selective transformation of aqueous methanol to value-added formic acid and hydrogen on bifunctional Mo2P monolayers in fuel cells. Applied Surface Science, 2021, 565: 150567. 影响因子: 7.392

[16]Wen, Jing; Zhang, Wenhui; Zhang, Lirong; Zhang, Xitian; Yu, Yang-Xin*.Identification of the different contributions of pseudocapacitance and quantum capacitance and their electronic-structure-based intrinsic transport kinetics in electrode materials. Chemical Physics Letters, 2021, 775: 138666.影响因子: 2.719

[17]Li, Jia-Hui; Wu, Jie; Yu, Yang-Xin*. DFT exploration of sensor performances of two-dimensional WO₃ to ten small gases in terms of work function and band gap changes and I-V responses.Applied Surface Science, 2021, 546: 149104.影响因子: 7.392

[18]Wu, Jie; Li, Jia-Hui; Yu, Yang-Xin*.Theoretical Exploration of Electrochemical Nitrate Reduction Reaction Activities on Transition-Metal-Doped h-BP.Journal of Physical Chemistry Letters, 2021, 12(16): 3968-3975.影响因子: 6.888

[19]Li, Jia-Hui; Wu, Jie; Yu, Yang-Xin*.Singlet oxygen vs. triplet oxygen: functions of 2D-MoO₃ catalysts in conquering catastrophic parasitic-reactions in lithium- and sodium-oxygen batteries. Journal of Materials Chemistry A, 2021, 9(16): 10186-10198.影响因子: 14.511

[20]Wu, Jie; Li, Jia-Hui; Yu, Yang-Xin*. Single Nb or W Atom-Embedded BP Monolayers as Highly Selective and Stable Electrocatalysts for Nitrogen Fixation with Low-Onset Potentials.ACS Applied Materials & Interfaces, 2021, 13(8): 10026-10036.

[21]Li, Jia-Hui; Yu, Yang-Xin*.How Do Oxygen Vacancies Influence the Catalytic Performance of Two-Dimensional Nb₂O₅ in Lithium- and Sodium-Oxygen Batteries? CHEMSUSCHEM[1864-5631], Published 2021, 影响因子: 9.140

[22]Li, Jia-Hui; Wu, Jie; Yu, Yang-Xin*.Toward Large-Capacity and High-Stability Lithium Storages via Constructing Quinone-2D-MnO2-Pillared Structures. Journal of Physical Chemistry C, 2021, 125(7): 3725-3732. 影响因子: 4.177

[23]Wu, Jie; Li, Jia-Hui; Yu, Yang-Xin*.Highly stable Mo-doped Fe₂P and Fe₃P monolayers as low-onset-potential electrocatalysts for nitrogen fixation.Catalysis Science & Technology, 2021, 11(4): 1419-1429. 影响因子: 6.177

[24]Wu, Jie; Li, Jia-Hui; Yu, Yang-Xin*.A Theoretical Analysis on the Oxidation and Water Dissociation Resistance on Group-IV Phosphide Monolayers.ChemPhysChem, 2020, 21(22): 2539-2549.影响因子: 3.520

[25]Li, Jia-Hui; Wu, Jie; Yu, Yang-Xin*.Theoretical Exploration of Single-Layer Tl2O as a Catalyst in Lithium-Oxygen Battery Cathodes. Journal of Physical Chemistry C, 2020, 124(17): 9089-9098.影响因子: 4.177

[26]Wu, Jie; Li, Jia-Hui; Yu, Yang-Xin*.Stabilities of group-III phosphide (MP, M = B, Al, Ga and In) monolayers in oxygen and water environments.Physical Chemistry Chemical Physics, 2020, 22(14): 7633-7642. 影响因子: 3.945

[27]Yang-Xin Yu*, Effect of defects and solvents on silicone cathode of nonaqueous lithium-oxygen batteries: A theoretical investigation. J. Phys. Chem. C, 2019, 123, 205-213. 影响因子: 4.177

[28]Li, Yingfeng*; Cui, Mengqi; Yan, Hejin; Yu, Yangxin*; Li, Meicheng; Li, Xiang; Chu, Lihua; Jiang, Bing; Qin, Mingde. Excellent Infrared Nonlinear Optical Crystals BaMO(IO₃)₅ (M = V, Ta) Predicted by First Principle Calculations.Materials, 2018, 11(10): 1809.

[29]Zhang, Ya-Na; Yu, Yang-Xin*, Adsorptive removal of Cr³⁺, Cu²⁺, and Ni²⁺ ions by magnetic Fe3O4@alkali-treated coal fly ash, Desal. Water Treat., 2018, 123, 277-287. 影响因子: 1.273

[30]R. Gholizadeh, Yang-Xin Yu*, Yunjun Wang, N₂O adsorption and decomposition over ZnO(0001) doped graphene: Density functional theory calculations, Applied Surface Science, 2017, 420: 944-953. 影响因子: 7.392

[31]Xin, Yan; Yu, Yang-Xin*, Possibility of bare and functionalized niobium carbide MXenes for electrode materials of supercapacitors and field emitters, Materials and Design,2017, 130, 512-520. 影响因子: 9.417

[32]Xu, Jian-Long*; Dai, Rui-Xuan; Xin, Yan; Sun, Yi-Lin; Li, Xian; Yu, Yang-Xin; Xiang, Lan; Xie, Dan*; Wang, Sui-Dong; Ren, Tian-Ling*. Efficient and Reversible Electron Doping of Semiconductor-Enriched Single-Walled Carbon Nanotubes by Using Decamethylcobaltocene Open Access.Scientific Reports, 2017, 7.影响因子: 4.996

[33]Gholizadeh, Reza*; Wang, Yujun; Yu, Yang-Xin.Molecular dynamics simulations of stability at the early stages of silica materials preparation. Journal of Molecular Structure, 2017, 1138: 198-207.影响因子: 3.841

[34]Xin, Yan, Yu, YangXin .Quantum capacitance, electrostatic potential, electronic and structural data for bare and functionalized niobium carbide MXenes.Data in Brief[2352-3409], Published 2017, Volume 15, Pages 623-637

[35]Yang-Xin Yu*, Prediction of mobility, enhanced storage capacity, and volume change during sodiation on interlayer-expanded functionalized Ti3C2 MXene anode materials for sodium-ion batteries, J. Phys. Chem. C, 2016, 120, 5288-5296. 影响因子: 4.177

[36]Xin, Yan; Zheng, Yuan-Xiang; Yu, Yang-Xin*, Density functional theory study on ion adsorption and electroosmotic flow in a membrane with charged cylindrical pores, Molecular Physics, 2016, 114(16-17): 2328-2336. 影响因子: 1.937

[37]Xin Wang, Ya-Na Zhang, Yang-Xin Yu*, Determination of solubility of sodium salts in aqueous surfactant and STPP solutions using an ion selective electrode, J. Chem. Eng. Data, 2016, 61: 2236-2243. 影响因子: 3.119

[38]Reza Gholizadeh, Yang-Xin Yu*, N₂O+CO reaction over Si- and Se-doped graphenes: An ab initio DFT study, Applied Surface Science, 2015, 357(1): 1187-1195.

[39]Xin, Yan; Hou, S. C.; Xiang, Lan; Yu, Yang-Xin*.Adsorption and substitution effects of Mg on the growth of calcium sulfate hemihydrate: An ab initio DFT study.Applied Surface Science, 2015, 357: 1552-1557.

[40]Xin, Y.; Xiang, L.; Yu, Y. -X.*.Influence of structure on the morphology of CaSO₄ center dot nH₂O (n=0, 0.5, 2): A molecular simulation study.Materials Research Innovations, 2015, 19.

[41]Yan Xin; Lan Xiang; Yang-Xin Yu*.Influenceof structure on the morphology of CaSO₄nH₂O (n=0, 0.5, 2): A molecularsimulation study.Materials Research Innovations, 2015, 19(S2).

[42]Yang-Xin Yu*, Binding energy and work function of organic electrode materials phenethraquinone, pyromellitic dianhydride and their derivatives adsorbed on graphene, ACS Appl. Mater. Interfaces 2014, 6, 16267−16275. 影响因子: 10.383

[43]Yang-Xin Yu*, A dispersion-corrected DFT study on adsorption of battery active materials anthraquinone and its derivatives on monolayer graphene and h-BN. J. Mater. Chem. A, 2014, 2, 8910-8917. 影响因子: 14.511

[44]Gholizadeh, Reza; Yu, Yang-Xin*.Work Functions of Pristine and Heteroatom-Doped Graphenes under Different External Electric Fields: An ab Initio DFT Study.Journal of Physical Chemistry C, 2014, 118(48): 28274-28282. 影响因子: 4.177

[45]Li, Yingfeng; Li, Meicheng*; Wang, Tai; Bai, Fan; Yu, Yang-Xin. DFT study on the atomic-scale nucleation path of graphene growth on the Cu(111) surface.Physical Chemistry Chemical Physics, 2014, 16(11): 5213-5220.影响因子: 3.945

[46]Yang-Xin Yu*, Graphenylene: a promising anode material for lithium-ion batteries with high mobility and storage, JJOURNAL OF MATERIALS CHEMISTRY A[2050-7488], 2013, 1, 13559–13566. 影响因子: 14.511

[47]Yang-Xin Yu*, Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium-ion batteries? Phys. Chem. Chem. Phys., 2013, 15, 16819-16827. 影响因子: 3.945

[48]Yu YangXin*; Fujimoto, Shintaro.Simulation study on dynamics of A- to B-form transition in aqueous DNA solution: Effect of alkali metal counterions.Science China Chemistry, 2013, 56(12): 1735-1742.影响因子: 10.138

[49]Li, Yingfeng; Li, Meicheng*; Gu, TianSheng; Bai, Fan; Yu, Yue; Trevor, Mwenya; Yu, Yangxin. An important atomic process in the CVD growth of graphene: Sinking and up-floating of carbon atom on copper surface.Applied Surface Science, 2013, 284: 207-213.影响因子: 7.392

[50]Li, Yingfeng*; Li, Meicheng; Gu, TianSheng; Bai, Fan; Yu, Yue; Mwenya, Trevor; Yu, Yangxin. The over-step coalescence of carbon atoms on copper surface in the CVD growth of graphene: density functional calculations.AIP Advances, 2013, 3(5): 052130.

[51]Yu YangXin*; Fujimoto, Shintaro. Molecular dynamics simulation of the A-DNA to B-DNA transition in aqueous RbCl solution. Science China Chemistry, 2013, 56(4): 524-532.影响因子: 10.138

[52]Jing, Yu; Wei, Li; Wang, Yundong*; Yu, Yangxin.Molecular simulation of MCM-41: Structural properties and adsorption of CO₂, N₂ and flue gas.Chemical Engineering Journal, 2013, 220: 264-275.影响因子: 16.744

[53]Qin, Shan-Shan; Yu, Yang-Xin; Li, Qi-Kai; Yu, Zhi-Wu*. Interaction of Human Synovial Phospholipase A2 with Mixed Lipid Bilayers: A Coarse-Grain and All-Atom Molecular Dynamics Simulation Study.Biochemistry, 2013, 52(8): 1477-1489.影响因子: 3.321

[54]An, Baolin, Duan, Yuanyuan, Yu, Yangxin .The influence of molecular relaxation on the gaseous sound speed measurements using a fixed path acoustic resonator.Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics[0253-231X], Published 2013, Volume 34, Issue 4, Pages 613-617

[55]Zhen-Zhen Qiu; Yang-Xin Yu*; Jian-Guo Mi. Adsorption of carbon monoxide on Ag(I)-ZSM-5 zeolite: An ab initio density functional theory study.Applied Surface Science, 2012, 258(24): 9629-9635.影响因子: 7.392

[56]Li YingFeng; Yu YangXin*; Zheng YuanXiang; Li JiDing. Vapor-liquid equilibrium properties for confined binary mixtures involving CO₂, CH4, and N-2 from Gibbs ensemble Monte Carlo simulations.Science China Chemistry, 2012, 55(9): 1825-1831.影响因子: 10.138

[57]Zhou Guang-Gang*; Lu Gui-Wu; Jiao Yu-Qiu; Li Ying-Feng; Wang Kun; Yu Yang-Xin. A molecular simulation study on adsorption behavior of solid-liquid interface in KDP crystal.Acta Physica Sinica, 2012, 61(1): 010204.影响因子: 0.906

[58]Yu, Yangxin*..Theoretical study on mechanical and thermophysical properties for solid cerium oxide.Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics[0253-231X], Published 2012, Volume 33, Issue 9, Pages 1483-1486

[59]Yuan-Xiang Zheng; Yang-Xin Yu*; Ying-Feng Li.An Equation of State for the Isotropic-Nematic Phase Transition of Semiflexible Polymers.Industrial and Engineering Chemistry Research, 2011, 50: 6460-6469. 影响因子: 4.326

[60]Zhang, Xu-Guang; Yu, Yang-Xin.A viscosity equation for polyatomic fluids under normal and high pressures.Fluid Phase Equilibria, 2010, 295(2): 237-243.影响因子: 2.745

[61]Shintaro Fujimoto; Yu Yang-Xin*.Effect of electrolyte concentration on DNA A-B conformational transition: An unrestrained molecular dynamics simulation study.Chinese Physics B, 2010, 19(8): 88701. 影响因子: 1.652

[62]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, 2010, 292(1): 110-116.影响因子: 2.745

[63]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, 2010, 27(3): 37101. 影响因子: 2.293

[64]Zhang, XuGuang, Mi, Jianguo, Yu, Yangxin*,.Prediction of fluid viscosity from residual entropy.Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics[0253-231X], Published 2010, Volume 31, Issue 7, Pages 1105-1108

[65]Hu Jia-Wen, Yu Yang-Xin,* High-order virial coefficients and equation of state for hard sphere and hard disk systems, Physical Chemistry Chemical Physics, 2009, 11(41): 9382-9390. (SCI号: 506SF) 影响因子: 3.945

[66]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, Journal of Chemical Physics, 2009, 131(13): 134703. 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) 影响因子: 4.304

[67]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) 影响因子: 4.304

[68]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) 影响因子: 2.293

[69]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, Journal of Physical Chemistry B, 2009, 113(23): 8114-8123. (SCI号: 454JW; EI号：20092712167924) 影响因子: 3.466

[70]Qin Shan-Shan, Yu Zhi-Wu, Yu Yang-Xin, Structural and kinetic properties of a-tocopherol in phospholipids bilayers, a molecular dynamics simulation study, Journal of Physical Chemistry B, 2009, 113(52): 16537-16546. (SCI号: 534ZS; EI号：20100112617379) 影响因子: 3.466

[71]Yu Yang-Xin*; Gong Qiang; Zhao Jin; A. E. Bayly.Development of enzymes, bleaching systems and polymers in detergent formulations (Review).Trends in Chemical Engineering, 2009, 12(1): 1-18.

[72]Peng, Bö, Li, Yingfeng, Yu, Yangxin.Simulation and theoretical study of capillary condensation of nitrogen in MCM-41.Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics[0253-231X], Published 2009, Volume 30, Issue 12, Pages 1991-1994

[73]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., 2008, 128(18): 185101.(SCI号: 302QJ; EI号：082211280038) 影响因子: 4.304

[74]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 Lennard-Jones Fluid in a Slit-like Pore, Journal of Physical Chemistry B, 2008, 112(48): 15407-15416. (SCI号: 376YF; EI号：20090111826315) 影响因子: 3.466

[75]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, 2008, 24(21): 12431-12439. (SCI号: 336UL; EI号：084811745820) 影响因子: 4.331

[76]Yu Yang-Xin, Zhao Jin, Andrew E. Bayly, Development of surfactants and builders in detergent formulations, Chinese Journal of Chemical Engineering, 2008, 16(4): 517-527.(SCI号: 346WN; EI号：083611520420) 影响因子: 3.898

[77]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, Journal of Chemical Physics, 2008, 128(1): 014901.(SCI号: 248YR; EI号：080311031905) 影响因子: 4.304

[78]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, 2007, 256(1-2): 105-111. (SCI号: 185VW; EI号：072210631247) 影响因子: 2.745

[79]Yu Yang-Xin*, Gong, Qiang; Huang, Li-Li, Measurement of activity coefficient at infinite dilution of hydrocarbons in sulfolane using gas-liquid chromatography, Journal of Chemical and Engineering Data, 2007, 52(4): 1459-1463. (SCI号: 189CO; EI号：073310760819) 影响因子: 3.119

[80]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, Journal of Chemical Physics, 2007, 126(13): 135102. (SCI号：154MT; EI号：071510548527) 影响因子: 4.304

[81]Yu Yang-Xin*, Wang Ke, Gao Guang-Hua, Density functional study on the osmotic coefficient for the DNA-electrolyte solutions, Fluid Phase Equilibria, 2007, 256(1): 20-26. (SCI号: 185VW; EI号：072210631238) 影响因子: 2.745

[82]Fu Sheng; Yu Yang-Xin; Wang Xiao-Lin.Theoretical investigation on the separation characteristics of electrolyte solutions with the nanofiltration membranes (II): mixed electrolyte solutions.Acta Chimica Sinica, 2007, 65(10): 923-929.影响因子: 2.789

[83]Zhu, Jie; Wang, Yao*; Li, Wenjun; Wei, Fei; Yu, Yangxin.A density functional study of nitrogen adsorption in single-wall carbon nanotubes.Nanotechnology, 2007, 18(9): 095707. 影响因子: 3.953

[84]Zhao, Xiuwen, Wang, Yundong, Yu, Yangxin .Mesoscopic dynamics simulation of diblock copolymer: Morphology and kinetics. Qinghua Daxue Xuebao/Journal of Tsinghua University[1000-0054], Published 2007, Volume 47, Issue 9, Pages 1507-1510

[85]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. Journal of Colloid and Interface Science,2006, 304(1): 77-83. (SCI号：099KK; EI号：EI 064310199885) 影响因子: 9.965

[86]Fu Sheng; Yu Yang-Xin; Gao Guang-Hua; Wang Xiao-Lin.Theoretical investigation on the separation characteristics of electrolyte solutions with the nanofiltration membranes (I): Single electrolyte solutions.Acta Chimica Sinica, 2006, 64(22): 2241-2246.影响因子: 2.789

[87]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, Journal of Membrane Science., 2006, 285(1-2): 362-375. (SCI号：107ZH; EI号：EI 064210190890) 影响因子: 10.530

[88]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, Journal of Physical Chemistry B, 2006, 110(29): 14418-14425. (SCI号：065EI; EI号：EI063310061827) 影响因子: 3.466

[89]Wang, SM*; Yu, YX; Gao, GH.Effect of temperature on the permeation and separation of oxygen and nitrogen in carbon membranes: A non-equilibrium molecular dynamics simulation study.Acta Chimica Sinica, 2006, 64(11): 1111-1115.影响因子: 2.789

[90]Wang, SM; Yu, YX; Gao, GH. Non-equilibrium molecular dynamics simulation on pure gas permeability through carbon membranes. Chinese Journal of Chemical Engineering, 2006, 14(2): 164-170.

[91]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, Journal of Physical Chemistry B, 2006, 110(1): 334-341. 影响因子: 3.466

[92]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, Journal of Membrane Science., 2006, 271(1): 140-150. 影响因子: 10.530

[93]Wang, Shumei, Yu, Yangxin, Gao, Guanghua .Non-equilibrium molecular dynamics simulation on pure gas permeability through carbon membranes.Chinese Journal of Chemical Engineering[1004-9541], Published 2006, Volume 14, Issue 2, Pages 164-170.影响因子: 3.898

[94]Shang, Weijuan, Wang, Xiaolin, Yu, Yangxin.Transport phenomena of charged membranes based on charge models. Huagong Xuebao/Journal of Chemical Industry and Engineering (China)[0438-1157], Published 2006, Volume 57, Issue 8, Pages 1827-1834

[95]Zhang, Y; Yang, JC*; Yu, YX; Li, YG.Structural and hydrogen bond analysis for supercritical ethanol: A molecular simulation study. Journal of Supercritical Fluids, 2005, 36(2): 145-153.

[96]Wang, SM; Gao, GH*; Yu, YX; Wang, XL.Molecular simulation of equilibrium adsorption of nitrogen and oxygen both in slit pore and on membrane surface.Chemical Journal of Chinese Universities, 2005, 26(11): 2113-2116.影响因子: 0.786

[97]Zhang, Y; Yang, JC*; Yu, YX; Li, YG.Molecular simulation and its applications in the field of supercritical fluids. Progress in Chemistry, 2005, 17(6): 955-962.影响因子: 1.044

[98]You, FQ; Yu, YX; Gao, GH. Structures and adsorption of binary hard-core Yukawa mixtures in a slitlike pore: Grand canonical Monte Carlo simulation and density-functional study.Journal of Chemical Physics, 2005, 123(11): 114705.影响因子: 4.304

[99]Zhang, Y; Yang, JC; Yu, YX*.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, 2005, 109(27): 13375-13382.影响因子: 3.466

[100]Shi, HB; Yu, YX; Gao, GH*.Study on the transport properties of aqueous electrolyte solution by brownian dynamics simulation.Acta Chimica Sinica, 2005, 63(5): 358-362.影响因子: 2.789

[101]You, FQ; Yu, YX*; Gao, GH.Structure of inhomogeneous attractive and repulsive hard-core Yukawa fluid: Grand canonical Monte Carlo simulation and density functional theory study.Journal of Physical Chemistry B, 2005, 109(8): 3512-3518.影响因子: 3.466

[102]Shi, HB; Gao, GH*; Yu, YX.Self-diffusion coefficients of ions in primitive model electrolyte solutions by smart Brownian dynamics simulation.Fluid Phase Equilibria[0378-3812], Published 2005, Volume 228-229, Pages 535-540.影响因子: 2.745

[103]Yu, YX*; Wu, JZ; You, FQ; Gao, GH.A self-consistent theory for the inter- and intramolecular correlation functions of a hard-sphere-Yukawa-chain fluids.Chinese Physics Letters, 2005, 22(1): 246-249.影响因子: 2.293

[104]You Fengqi; Fu Sheng; Yu Yangxin*; Gao Guanghua. Density functional for structures of colloids confined in a slit-like pore.China Particuology, 2005, 3(5): 265-270.

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

[106]Zhang Yang; Yang Jichu; Yu Yang-Xin; Li Yi-Gui. Structure and hydrogen bond analysis for supewrcritical ethanol: A molecular simulation study.Journal of Supercritical Fluids, 2005, 36(2): 145-153.影响因子: 4.514

[107]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., 2005, 7(12): 2423-2428.影响因子: 3.945

[108]Wang Ke; Yu Yang-Xin*; Gao Guang-Hua; Lao 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., 2005, 123(23): 234904.影响因子: 4.304

[109]Wang, Ke, Wang, Shumei, Yu, Yangxin, Gao, Guanghua .Prediction of properties of charged semipermeable membranes using density functional theory. Qinghua Daxue Xuebao/Journal of Tsinghua University[1000-0054], Published 2005, Volume 45, Issue 9, Pages 1251-1254 王可,王淑梅,于养信,高光华.用密度泛函理论预测带电半透膜性质[J].清华大学学报(自然科学版),2005, 45(9): 1251-1254.

[110]Shi, HB; Yu, YX; Gao, GH*. Brownian dynamics simulation of self-diffusion coefficients of electrolyte solutions. Chemical Journal of Chinese Universities, 2004, 25(12): 2317-2321.影响因子: 0.786

[111]Yu, YX*; Wu, JZ; Gao, GH. Ionic distribution, electrostatic potential and zeta potential at electrochemical interfaces.Chinese Journal of Chemical Engineering, 2004, 12(5): 688-695.影响因子: 3.898

[112]Yu, YX*; Wu, JZ; Xin, YX; Gao, GH.Structures and correlation functions of multicomponent and polydisperse hard-sphere mixtures from a density functional theory.Journal of Chemical Physics, 2004, 121(3): 1535-1541.影响因子: 4.304

[113]Yu, YX*; Wu, JZ; Gao, GH. Density-functional theory of spherical electric double layers and zeta potentials of colloidal particles in restricted-primitive-model electrolyte solutions.Journal of Chemical Physics, 2004, 120(15): 7223-7233.影响因子: 4.304

[114]Gu, C; Gao, GH*; Yu, YX. Density functional study of the adsorption and separation of hydrogen in single-walled carbon nanotube.International Journal of Hydrogen Energy, 2004, 29(5): 465-473.影响因子: 7.139

[115]Wang Ke; Yu Yang-Xin*; Gao Guang-Hua.Density functional study on the structures and thermodynamic properties of small ions around polyanionic DNA.Physics Review E, 2004, 70(1): 11912.

[116]Yu, Yangxin, Xin, Yuxuan, Shi, HongBing, Gao, Guanghua .Structures of ternary hard-sphere fluids predicted by an improved density functional theory.Gao Xiao Hua Xue Gong Cheng Xue Bao/Journal of Chemical Engineering of Chinese Universities[1003-9015], Published 2004, Volume 18, Issue 4, Pages 524-528 于养信,信宇轩,史红兵,高光华.用改进的密度泛函理论预测三元硬球混合物的结构[J].高校化学工程学报,2004, 18(4): 524-528.

[117]Yu, YX; Wu, JZ*.A modified fundamental measure theory for spherical particles in microchannels.Journal of Chemical Physics, 2003, 119(4): 2288-2295.影响因子: 4.304

[118]Gu, C; Gao, GH*; Yu, YX. Density functional study of hydrogen adsorption at low temperatures.Journal of Chemical Physics, 2003, 119(1): 488-495. (SCI号 : 691BR) 影响因子: 4.304

[119]Yu, YX; Gao, GH*; Daridon, JL; Lagourette, B.Prediction of solid-liquid equilibria in mixed electrolyte aqueous solution by the modified mean spherical approximation.Fluid Phase Equilibria, 2003, 206(1-2): 205-214.(SCI号 : 681WV; EI号：EI03217475267) 影响因子: 2.745

[120]Yu Yang-Xin, Wu Jianzhong*.Extended test-particle method for predicting the inter- and intramolecular correlation functions of polymeric fluids.Journal of Chemical Physics, 2003, 118(8): 3835-3842. (SCI号 : 642KP; EI号：EI03127404311). Collected by Virtual Journal of Biological Physics Research, Volume 5, Issue 4, (Feb. 15, 2003). 影响因子: 4.304

[121]Wu Jiangzhong; Yu Yang-Xin.Density functional theory of inhomogeneous mixtures of polymeric fluids.ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY[0065-7727], Published 2003, Volume 225, Pages U630-U630

[122]Yu Yang-Xin; Gao Guang-Hua; Daridon J-L; Lagourette B. Predicition of solid-liquid equilibria in mixed electrolyte equeous solution by the modified mean spherical approximation.Fluid Phase Equilibria, 2003, 205(1-2): 205-214.

[123]Wu, JZ, Yu, YX.Extended test-particle method for predicting the inter- and intra-molecular correlation functions of polymeric fluids.ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY[0065-7727], Published 2003, Volume 225, Pages U608-U608

[124]Yi, Ke, Yu, Yangxin, Gao, Guanghua .Liquid thermal conductivity equation based on the square-well model.Qinghua Daxue Xuebao/Journal of Tsinghua University[1000-0054], Published 2003, Volume 43, Issue 10, Pages 1313-1316 易坷,于养信,高光华.基于方阱模型计算液体的导热率[J].清华大学学报(自然科学版),2003, 43(10): 1313-1316.

[125]Yu Yang-Xin, Wu Jianzhong*. Structures of hard-sphere fluids from a modified fundamental-measure theory. Journal of Chemical Physics, 2002, 117(22): 10156-10164.(SCI号 : 617BP; EI号：EI03037325984) 影响因子: 4.304

[126]Yu Yang-Xin, Wu Jianzhong*.Density functional theory for inhomogeneous mixtures of polymeric fluids. Journal of Chemical Physics, 2002, 117(5): 2368-2376.(SCI号: 574DY; EI号：EI02367067636) 影响因子: 4.304

[127]Tong, QY; Gao, GH*; Han, MH; Yu, YX. Study of self-diffusion coefficient in nonassociating and associating fluids by a new hard-sphere chain equation.International Journal of Thermophysics, 2002, 23(3): 635-647.影响因子: 2.416

[128]Yu Yang-Xin; Wu Jiangzhong. A fundamental-measure theory for inhomogeneous associating fluids.Journal of Chemical Physics, 2002, 116(16): 7094-7103.(SCI号 : 541FB; EI号：EI02226964225) 影响因子: 4.304

[129]Gu, C; Gao, GH*; Yu, YX; Nitta, T. Simulation for separation of hydrogen and carbon monoxide by adsorption on single-walled carbon nanotubes. Fluid Phase Equilibria, 2002, 194: 297-307.(SCI号: 537TL; EI号：EI02146904769) 影响因子: 2.745

[130]Yu, YX, Wu, JZ.Loads combination method based Core Schema Genetic Shortest-path Algorithm for distribution network reconfiguration.POWERCON 2002: INTERNATIONAL CONFERENCE ON POWER SYSTEM TECHNOLOGY, VOLS 1-4, PROCEEDINGS, Published 2002, Pages 1729-1733

[131]Yu, Yangxin, Chen, Zhong, Gao, Guanghua. Prediction of high pressure vapor-liquid equilibria using a new mixing rule for the PR equation of state.Qinghua Daxue Xuebao/Journal of Tsinghua University[1000-0054], Published 2002, Volume 42, Issue 5, Pages 595-598 于养信,陈中,高光华.用PR方程新的混合规则预测高压汽液平衡[J].清华大学学报(自然科学版),2002, 42(5): 595-598.

[132]He, Qian L., Gao, Guanghua, Yu, Yangxin.Liquid-liquid equilibrium for the multiphase system of benzene - p-xylene - heptane - 1,2-ethanediol - N-methyl-2-pyrrolidone.Petrochemical Technology[1000-8144], Published 2002, Volume 31, Issue 7, Pages 539-543何千里,高光华,于养信.苯、对二甲苯、庚烷、乙二醇、N-甲基吡咯烷酮多组分体系液液平衡的研究[J].石油化工, 2002, 31(7): 539-543.

[133]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, 2001, 190(1-2): 61-71.(SCI号：499XC; EI号：EI01556804026) 影响因子: 2.745

[134]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, 2001, 26(7): 691-696.(SCI号：452WY; EI号：EI01336614831) 影响因子: 7.139

[135]Gu, C; Gao, GH*; Yu, YX; Mao, ZQ. Computer simulations of hydrogen adsorption in single-walled carbon nanotubes.Chemical Journal of Chinese Universities, 2001, 22(6): 958-961.影响因子: 0.786

[136]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,, 2001, 180(1-2): 375-382.(SCI号：431DH; EI号：EI) 影响因子: 2.745

[137]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, 2001, 179(1-2): 165-179.(SCI号：425QV; EI号：EI01226519595) 影响因子: 2.745

[138]Yu Yang-Xin*, Han Ming-Han, Gao Guang-Hua,.Self-diffusion in a fluid of square-well spheres. Physical Chemistry Chemical Physics, 2001, 3(3): 437-443.(SCI号：394TE) 影响因子: 3.945

[139]Yu, Yangxin, Gao, Guanghua .Study on the self-diffusion coefficient for the long chain molecules under high pressures.Gao Xiao Hua Xue Gong Cheng Xue Bao/Journal of Chemical Engineering of Chinese Universities[1003-9015], Published 2001, Volume 15, Issue 1, Pages 1-5 于养信,高光华.高压下长链分子的自扩散系数研究[J].高校化学工程学报,2001, 15(1): 1-5.

[140]Yu Yang-Xin*, Zhang Qing-Yin, Gao Guang-Hua,Thermodynamics of the system HNO₃-UO₂(NO₃)₂-H₂O at 298.15 K.Journal of Radioanalytical and Nuclear Chemistry, 2000, 245(3): 581-587. (SCI号：360NE) 影响因子: 1.754

[141]Yu Yang-Xin, Gao Guang-Hua*, Li Yi-Gui, Surface Tension for Aqueous Electrolyte Solutions by the Modified Mean Spherical Approximation, Fluid Phase Equilibria, 2000, 173(1): 23-38.(SCI号：359WQ；EI号：) 影响因子: 2.745

[142]Yu Yang-Xin, Liu Jian-Gang, Gao Guang-Hua*, Isobaric vapor-liquid equilibria and excess volumes for the binary mixtures water plus sulfolane, water plus tetraethylene glycol, and benzene plus tetraethylene glycol. Journal of Chemical and Engineering Data, 2000, 45(4): 570-574. (SCI号：337PL；EI号：00085294656) 影响因子: 3.119

[143]Jiang Qin, Gao Guang-Hua*, Yu Yang-Xin, Qin Yong, .Solubility of sodium dimethyl isophthalate-5-sulfonate in water and in water plus methanol containing sodium sulfate .Journal of Chemical and Engineering Data, 2000, 45(2): 292-294. (SCI号：294GG; EI号: EI00055168886) 影响因子: 3.119

[144]Yu Yang-Xin, Gao Guang-Hua*, Lennard-Jones chain model for self-diffusion of n-alkanes. International Journal of Thermophysics, 2000, 21(1): 57-70.(SCI号: 304VZ; EI 号: EI00055168984) 影响因子: 2.416

[145]Gu, C, Yu, YX, Gao, GH .Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes.HYDROGEN ENERGY PROGRESS XIII, VOLS 1 AND 2, PROCEEDINGS, Published 2000, Pages 1342-1346

[146]Liu, Jiangang, Yu, Yangxin, Gao, Guanghua .Determination and correlation of isobaric vapor - liquid equilibria data for tetraethylene glycol - water and tetraethylene glycol - m - xylene systems.Petrochemical Technology[1000-8144], Published 2000, Volume 29, Issue 3, Pages 191-194

[147]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, 1999, 157(2): 299-307. (SCI号：196UW; EI号：EIP99064706932) 影响因子: 2.745

[148]Yu Yang-Xin; Gao Guang-Hua. Self-diffusion coefficient equation for polyatomic fluid. Fluid Phase Equilibria, 1999, 166(1): 111-124.(SCI号：265RT; EI01015486967) 影响因子: 2.745

[149]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, 1999, 165(2): 169-182. (SCI号：260HL; EI号：EI99124948779) 影响因子: 2.745

[150]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, 1999, 241(2): 373-377. (SCI号：225XN) 影响因子: 1.754

[151]Yu, Yangxin, Zhu, Wentao, Liu, Jiangang, Gao, Guanghua.Correlation and prediction of vapor-liquid equilibria for a system containing salt.Qinghua Daxue Xuebao/Journal of Tsinghua University[10000054], Published 1999, Volume 39, Issue 12, Pages 1-3, 7 于养信,朱文涛,刘建刚,高光华.混合溶剂含盐体系汽液平衡的关联与预测[J].清华大学学报(自然科学版),1999，39(12):1-3+7.

[152]Yu Yang-Xin, Li Yi-Gui*, Excess molar volumes of sulfolane in binary mixtures with six aromatic hydrocarbons at 298.15 K. Fluid Phase Equilibria, 1998, 147(1-2): 207-213.(SCI号：102YF；EI号：EIP98074308214). 影响因子: 2.745

[153]Gao, GH*; Yu, YX. High pressure liquid-liquid equilibria at 8 MPa for water-2-butanol-C-4-hydrocarbon (n-butane plus trans-7-butene plus cis-2-butene) system.Fluid Phase Equilibria, 1998, 142(1-2): 243-251.影响因子: 2.745

[154]Yu Yang-Xin; Li Yi-Gui.Excess molar volumes of sulflane in binary mixtures with six aromatic hydrocarbons at 298.15K.Fluid Phase Equilibria, 1998, 147(1-2): 207-213.

[155]Yu Yang-Xin; Lu Jiu-Fang; Tong Jing-Shan; Li Yi-Gui. Equation of state for hard-sphere chain molecules.
Fluid Phase Equilibria, 1994, 102(2): 159-172.(SCI号：QG354； EI号： EIP95032636912)

[156]Yu, Yangxin, Gao, Guanghua .Prediction of thermal conductivities of liquid N-alkanes by the modified Enskog theory.Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics[0253231X], Published 1997, Volume 18, Issue 5, Pages 543-546 于养信,高光华.用扩展的Enskog理论预测正构烷烃的导热率[J].工程热物理学报, 1997, 18(5): 543-546.

[157]Yu, Yangxin, Lu, Jiafang, Li, Yigui .Study on thermodynamic properties of aqueous lithium salts.Qinghua Daxue Xuebao/Journal of Tsinghua University[1000-0054], Published 1997, Volume 37, Issue 12, Pages 40-43.于养信,陆九芳,李以圭.锂盐水溶液的热力学性质研究[J].清华大学学报(自然科学版),1997, 37(12): 40-43.

[158] Yu, Yangxin, Gao, Guanghua, Lu, Jiufang, Li, Yigui.191.Prediction of solid-liquid equilibria for mixed electrolyte aqueous by the modified mean spherical approximation.Gao Xiao Hua Xue Gong Cheng Xue Bao/Journal of Chemical Engineering of Chinese Universities[10039015], Published 1997, Volume 11, Issue 4, Pages 343-348.于养信,高光华,陆九芳,李以圭.平均球近似法预测电解质水溶液的固-液平衡[J].高校化学工程学报, 1997, 11(4): 343-348.

[159]Li, Yigui, Yu, Yangxin, Gao, Guanghua .Study on high pressure extraction equilibria for ternary system of tetraethylene glycol/p-xylene/n-heptane.Qinghua Daxue Xuebao/Journal of Tsinghua University[1000-0054], Published 1997, Volume 37, Issue 12, Pages 29-31.陈中,于养信,高光华.四甘醇-对二甲苯-正庚烷三元体系高压萃取平衡的研究[J].清华大学学报(自然科学版),1997, 37(12): 29-31.

[160]Tan, Zh, Gao, Guanghua, Yu, Yangxin. Study on solubility of oxygen in aqueous electrolyte solutions at high pressure.Proceedings of the International Conference on Thermodynamic Analysis and Improvement of Energy Systems, TAIES'97, Published 1997, Pages 509-512

[161]Yu, Yangxin, Gao, Guanghua, Feng, Xin.Measurement and prediction of thermal conductivities of alkane binary mixtures. Petrochemical Technology[1000-8144], Published 1997, Volume 26, Issue 12, Pages 830-833.于养信,高光华,冯昕.烷烃二元混合物导热率的测定与预测[J].石油化工, 1997, 26(12): 830-833.

[162]Yu, Yangxin, Lu, Jiufang, Li, Yigui.Determination and prediction of activity coefficients for NaCl－Na₂SO₄－H₂Osystem at 25C.Qinghua Daxue Xuebao/Journal of Tsinghua University[1000-0054], Published 1995, Volume 35, Issue 3, Pages 59-65 于养信,陆九芳,李以圭.NaCl－Na₂SO₄－H₂O体系活度系数的测定与预测[J].清华大学学报(自然科学版),1995, 35(3): 59-65.

[163]Yu, Yangxin, Lu, Jiufang, Tong, JingShan, Li, Yigui .Equation of state for hard-sphere chain molecules.Fluid Phase Equilibria[0378-3812], Published 1994, Volume 102, Issue 2, Pages 159-172 影响因子: 2.745

[164]LU, JF*; YU, YX; LI, YG.Modification and application of the mean spherical approximation method.Fluid Phase Equilibria, 1993, 85: 81-100.(SCI号：LF773； EI号：EIP93071037481) 影响因子: 2.745

[165]Yu, Yangxin, Lu, Jiufang, Tong, Jingshan, Li, Yigui. Study on the state equation for hard-sphere chain molecules. Qinghua Daxue Xuebao/Journal of Tsinghua University[1000-0054], Published 1993, Volume 33, Issue 3, Pages 23-33

[166]Shentu, Yanming, Yu, Yangxin, Li, Yigui. Study on densities and apparent molal volumes of mixed electrolyteaqueous solutions. Qinghua Daxue Xuebao/Journal of Tsinghua University[1000-0054], Published 1993, Volume 33, Issue 6, Pages 61-72

发表中文期刊论文：

[1]吴杰,李嘉辉,于燕梅,于养信*.第Ⅲ族元素磷化物热力学性质理论研究[J].化工学报,2020,71(01):192-199.

[2]朱敏,于养信.锂氧化物主体和表面相的稳定性研究[J].工程热物理学报,2018,39(12):2597-2602.

[3]安保林,杨富方,杨震,段远源,于养信.在确定的热力学状态下测量气体导热系数与黏度[J].物理化学学报,2016,32(05):1129-1133. 影响因子: 6.253

[4]Reza Gholizadeh,于养信*.SCR脱硝中各物质热力学性质的预测[J].工程热物理学报,2015,36(03):482-485.

[5]周广刚,卢贵武,矫玉秋,李英峰,王坤,于养信.KDP晶体固-液界面吸附行为的分子模拟研究[J].物理学报,2012,61(01):23-30. 影响因子: 0.906

[6]李英峰,于养信*,郑远翔,李继定.受限狭缝中CO₂-CH₄体系的汽液相平衡性质[J].中国科学:化学,2010,40(09):1304-1309.

[7]郑远翔,李英峰,于养信.纳米孔道中电渗流特性的部分微扰密度泛函理论研究[J].中国科技论文在线,2010,5(09):667-672.

[8]藤本晋太郎,于养信.Effect of electrolyte concentration on DNA A—B conformational transition:An unrestrained molecular dynamics simulation study[J].Chinese Physics B,2010,19(08):648-656.

[9]彭勃,李英峰,于养信.氮气在MCM-41中毛细凝聚的模拟和理论研究[J].工程热物理学报,2009,30(12):1991-1994.

[10]彭勃,于养信.密度泛函理论研究高价离子在纳米孔内的结构[J].中国科技论文在线,2009,4(12):900-904.

[11]公强,于养信*.滴定法测定三聚磷酸钠的溶解度[J].无机盐工业,2008, 40(11): 51-53.

[12]于养信,赵瑾,Andrew E. Bayly.洗涤剂配方中表面活性剂和助剂的研究进展(英文)[J].Chinese Journal of Chemical Engineering,2008(04):517-527.

[13]靳琳,于养信.混合胶体溶液的渗透压缩因子研究[J].中国科技论文在线,2007, 2(12): 910-915.

[14]于养信,付东,肖吉.硫化氢脱除以及物理场在该过程中的应用前景[J].华北电力大学学报(自然科学版),2007, 34(06): 42-46.

[15]赵秀文,王运东,于养信.介观动力学模拟嵌段聚合物:形貌与动力学[J].清华大学学报(自然科学版),2007, 47(9): 1507-1510.

[16]付升,于养信,王晓琳.纳滤膜对电解质溶液分离特性的理论研究(Ⅱ):混合电解质溶液[J].化学学报,2007(10):923-929.

[17]付升,于养信,高光华,王晓琳.纳滤膜对电解质溶液分离特性的理论研究(I):单一电解质溶液[J].化学学报,2006(22):2241-2246.

[18]王淑梅,于养信,高光华.温度对碳膜内氮、氧渗透分离影响的非平衡模拟[J].化学学报,2006, 64(11): 1111-1115.

[19]王淑梅,于养信,高光华.Non-equilibrium Molecular Dynamics Simulation on Pure Gas Permeability Through Carbon Membranes[J].Chinese Journal of Chemical Engineering,2006(02):164-170.

[20]何向明,赵方辉,蔡砚,于养信.机械化学法合成二氧化锆基纳米超细粉[J].云南大学学报(自然科学版),2005, 27(3A): 70-73.

[21]张阳,杨基础,于养信,李以圭.分子模拟在超临界流体领域中的应用[J].化学进展,2005(06):9-16.

[22]王淑梅,高光华,于养信,王晓琳.氮气和氧气在膜表面和狭缝孔内平衡吸附的分子模拟[J].高等学校化学学报,2005，26(11):145-148+8.

[23]史红兵,于养信,高光华.电解质水溶液传递性质的布朗动力学模拟研究[J].化学学报,2005，63(05):358-362+337.

[24]于养信,吴建中,尤峰崎,高光华. A Self-Consistent Theory for the Inter-and Intramolecuiar Correlation Functions of a Hard-Sphere-Yukawa-Chain Fluids[J]. 中国物理快报：英文版,2005,22(1).

[25]史红兵,于养信,高光华.电解质溶液自扩散系数的布朗动力学模拟[J].高等学校化学学报,2004, 25(12): 2317-2321.

[26]于养信,吴建中,高光华.Ionic Distribution, Electrostatic Potential and Zeta Potential at Electrochemical Interfaces[J].Chinese Journal of Chemical Engineering,2004(05):96-103.

[27]佟庆远,高光华,于养信.应用链式硬球模型计算流体的自扩散系数[J].工程热物理学报,2002, 23(6): 675-677.

[28]佟庆远,高光华,于养信.缔合型链式硬球自扩散系数方程[J].高校化学工程学报,2002, 16(4): 361-365.

[29]顾冲,高光华,于养信,毛宗强.单壁碳纳米管吸附氢气的计算机模拟[J].高等学校化学学报,2001, 22(6): 958-961.

[30]于养信,高光华.缔合流体在高温高压下的自扩散系数研究[J].工程热物理学报,2001, 22(4): 405-407.

[31]王平,于养信.石油烃类体系固液平衡热力学模型的建立[J].石化技术,2000, 7(4): 210-213.

[32]刘建刚,于养信,高光华.四甘醇-水、四甘醇-间二甲苯体系常压汽液平衡数据的测定和关联[J].石油化工,2000, 29(3): 191-194.

[33]高光华,谭志强,于养信,朱文涛.气体在电解质水溶液中高压溶解度的研究[J].高校化学工程学报,1999, 13(4): 291-298.

[34]于养信,高光华.链状方阱流体的状态方程研究[J].清华大学学报(自然科学版),1999, 39(1): 118-121.

[35]童景山,于养信.用分子聚集理论计算醇-烃体系的混合热[J].天然气化工,1997, 22(5): 48-52.

[37]于养信,高光华,陆九芳,李以圭.平均球近似法预测电解质水溶液的固-液平衡. 高校化学工程学报[1003-9015], Published 1997, Issue 04, Pages 8-13

[38]陈中,于养信,高光华.四甘醇-对二甲苯-正庚烷三元体系高压萃取平衡的研究.清华大学学报(自然科学版)[1000-0054], Published 1997, Issue 12, Pages 31-33

[39]于养信,陆九芳,李以圭.锂盐水溶液的热力学性质研究.清华大学学报(自然科学版)[1000-0054], Published 1997, Issue 12, Pages 42-45

[40]于养信,高光华,冯昕.烷烃二元混合物导热率的测定与预测.石油化工[1000-8144], Published 1997, Issue 12, Pages 38-41

[41]童景山,于养信.用分子聚集理论计算醇-烃体系的混合热.天然气化工[1001-9219], Published 1997, Issue 05, Pages 50-54

[42]刘洁,姚燕,宋彭生,李以圭,李继定,于养信.LiCl─MgSO₄─H₂O体系多温下密度和体积性质研究[J].化学世界,1996(S1):34.

[43]于养信,陆九芳,李以圭.锂盐水溶液的热力学性质研究[J].盐湖研究,1996(02):70-77.

[44]童景山,于养信,高光华.基于胞腔模型和无热溶液理论推导超额热力学函数和液相活度系数方程[J].天然气化工,1994, 19(6): 50-53.

[45]高光华,于养信,童景山.水－仲丁醇－碳4三元体系8MPa时的液液平衡[J].清华大学学报(自然科学版),1994, 34(6): 68-71.

[46]童景山,李军,何峻,于养信.分子聚集溶液理论及其应用[J].工程热物理学报,1994, 15(2): 117-122.

[47]申屠雁明,于养信,李以圭.混合电解质溶液的密度和表观摩尔体积的研究[J].清华大学学报(自然科学版),1993, 33(6): 61-72.

[48]于养信,陆九芳,童景山,李以圭.链状硬球流体状态方程的研究[J].清华大学学报(自然科学版),1993, 33(3): 23-34.

[49]童景山,牛颖艳,于养信.废酒糟流态化干燥技术[J].武汉化工学院学报,1992, 14(2): 193-196.

[50]于养信,陆九芳,李以圭.平均球近似法计算电解质活度系数的研究(Ⅰ)——单一电解质水溶液[J].化工学报,1992, 43(5): 523-531.

[51]于养信,陆九芳,李以圭.平均球近似法计算电解质活度系数的研究(Ⅱ)——混合电解质水溶液[J].化工学报,1992, 43(5): 532-539.

发表会议论文：

[1]Xin Wang; Yang-Xin Yu*; Ya-Na Zhang. Simulation on removal of SO₂ by pillar[5]arenes using a forcefield derived from ab initio DFT.24^th IUPAC International Conference on Chemical Thermodynamics, China,Guangxi Zhuang Autonomous Region,Guilin, 2016-08-21 to 2016-08-26.

[2]Xin Wang; Yang-Xin Yu*.Computational study of greenhouse gases adsortpion and separation in pillar[5]arene-based supramolecular organic frameworks. 9^th international conference on computational nanoscience and new energy materials(CNNEM-2016), China,Shanghai, 2016-06-22 to 2016-06-26.

[3]Xin, Yan; Yu, Yang-Xin*.Adsorption and Mobility of Lithium on Pristine and Stone-Thrower-Wales Defective Silicenes.1^st International Conference on Materials Chemistry and Environmental Protection (MEEP), 2015 to 2015-12-21.

[4]Yan Xin; Yang-Xin Yu*.Adsorption and mobility of lithium on pristine and Stone-Thrower-Wales Defective Silicenes. The International Conference on Materials Chemistry and Environmental Protection (MEEP2015), China,Hainan,Sanya, 2015-12-19 to 2015-12-21.

[5]辛燕,王欣,于养信*. 胶体电泳迁移理论及其应用[C] .2015年中国化工学会年会论文集. 2015:2301. 2015中国化工学会年会, 中国,北京市, 2015-10-16至2015-10-18.

[6]Yang-Xin Yu*; Xin Wang.Densityfunctional theory study on the electrophoresis separation of charged particles.. The 8^th Sino-US Joint Conference of Chemical Engineering, China,Shanghai, 2015-10-12 to 2015-10-16.

[7]Yan Xin; Lan Xiang; Yang-Xin Yu*. One-dimensional properties of calcium sulfate hemihydrate: a computer simulation study. The 4^thInternational Symposium on Aqua Science and Water Resource (ISASWR2014), China, 2014-08-14 to 2014-08-16.

[8]Reza Gholizadeh; 于养信*.选择性催化还原脱硝中各物质热力学性质的预测.2013工程热物理学会工程热力学与能源利用会议, 中国,内蒙古自治区,呼和浩特市, 2013-09-25至2013-09-27.

[9]于养信*.二氧化铈固体的力学和热物理性质研究.2011中国工程热物理学会工程热力学与能源利用学术会议, 中国,湖北省,武汉市, 2011-11-04至2011-11-07.

[10]Yang-Xin Yu*.Adsiorption, solid-fluid interfacial tension, and wetting transitions of fluids on solid surfaces: A density functional theory study.Proceedings of Twelfth International Conference on Properties and Phase Equilibria for Product and Process Design PPEPPD 2010, China, 2010-05-16 to 2010-05-21.

[11]Li Ying-Feng; Yu Yang-Xin*; Zheng Yuan-Xiang.Shift of the azeatropic point of binary Lennard-Jones mixture confined in a slit-like pore(Keynote).The 5^th Sino-US joint Conference of Chemical Engineering, China,Beijing, 2009-10-13 to 2009-10-16.

[12]张旭光; 于养信. 由剩余熵预测流体的粘度性质.中国工程热物理学会工程热力学与能源利用学术会议, 中国,辽宁省,大连市, 2009-10至2009-10.

[13]Yang-Xin Yu*; Shintaro Fujimoto; Yuan-Xiang Zheng; Ying-Feng Li; Bo Peng.Molecular dynamics study on the A-B configuration transition of DNA in electrolyte solutions.The 5^th Joint China/Japan Chemical Engineering Symposium, China, 2009-07-21 to 2009-07-24.

[14]彭勃; 李英峰; 于养信.氮气在 MCM-41 分子筛中毛细冷凝的 GCMC 模拟和密度泛函计算.中国工程热物理学会工程热力学与能源利用学术会议, 中国,天津市, 2008-11至2008-11.

[15]李英峰; 于养信; 彭勃. CO2 在石孔隙中吸附的 GCMC 研究.第五届全国化学工程与生物化工年会, 中国,陕西省,西安市, 2008-10至2008-10.

[16]彭勃; 李英峰; 于养信. 甲烷在石墨孔道内吸附和相平衡的密度泛函计算.第五届全国化学工程与生物化工年会, 中国, 2008-10至2008-10.

[17]于养信.密度泛函理论及在化工体系平衡性质计算过程的应用.第五届全国化学工程与生物化工年会论文, 中国, 2008-10至2008-10.

[18]Yu Yang-Xin*; Shintaro Fujimoto.Molecular Dynamics Simulation on the Structural and Thermodynamic Properties of DNA-Electrolyte Solutions.The International Conference on the Theory and Applications of Computational Chemistry in 2008 (TACC2008), China, 2008-09-23 to 2008-09-27

[19]彭勃; 付升; 于养信; 高光华.双电层及其在膜分离中的应用.the 5th International Conference on Separation Science and Technology (ICSST’2007), 中国,北京市, 2007-10-14至2007-10-16.

[20]Yu, Yang-Xin; Wang, Ke; Gao, Guang-Hua. Density functional study on the osmotic coefficient for the DNA-electrolyte solutions.16th Symposium on Thermophysical Properties/19^th International Conference on Chemical Thermodynamics/61st Calorimetry Conference, 2006-07-30 to 2006-08-04.

[21]周颖,田爱伟,高光华,于养信. 含硫天然气油藏流体的高压相行为研究[C] .2006年全国冶金物理化学学术会议论文集.,2006:26-29.

[22]于养信,王淑梅,高光华. 密度泛函理论在带电半透膜性质研究中的应用[C] .第一届全国化学工程与生物化工年会论文摘要集(上). 2004:129.

[23]尚伟娟,王晓琳,于养信. 微孔中非均匀流体的密度及电势分布的理论和模拟[C] .第一届全国化学工程与生物化工年会论文摘要集(上). 2004:111.

[24]王淑梅,于养信,高光华. 气体在碳膜狭缝孔内平衡吸附的分子模拟[C] .第一届全国化学工程与生物化工年会论文摘要集(上). 2004:120.

[25]顾冲,高光华,于养信. 氢气在碳纳米管内吸附的密度泛函理论研究[C] .2004年全国冶金物理化学学术会议专辑.,2004:107-110.

[26]顾冲,高光华,于养信,毛宗强. 氢气在单壁碳纳米管中及附的计算机模拟[C] .中国太阳能学会2001年学术会议论文摘要集. 2001:261.

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[28]Gu Chong; Yu Yang-Xin; Gao Guang-Hua.Monte Carlo simulation of hydrogen adsorption in single-walled carbon nanotubes. Proceedings of 13^th Word Hydrogen Energy Conference, China,Beijing, 2000-06-11 to 2000-06-15.

[29]Lu Jiu-Fang; Yu Yang-Xin; Li Yi-Gui.Modification of mean spherical approximation method and its application in electrolyte solutions.Proceedings of the Second International Conference on Hydrometallurgy, China,Hunan,Changsha, 1992-10-23 to 1992-10-26.

荣誉奖励：

1.2007年入选教育部“新世纪优秀人才支持计划”；

2.2005年荣获清华大学优秀博士论文一等奖；

3.“化工过程涉及体系的扩散性质和热力学性质研究”2006年中国石油和化学工业协会科技进步奖二等奖(第1完成人)；

4.“流体的微扰理论研究”1999年教育部科技进步奖二等奖(第4完成人)；

5. “电解质溶液理论研究”1995年教育部科技进步奖一等奖(第4完成人)；

6.清华大学教学成果一等奖《化工热力学》课程建设（2006年）；

7.清华大学教学成果二等奖生产实习（2000年）。

课题组动态：

1、博士后招聘信息：

本课题组拟招聘分子模拟或以节能减排为目的化工系统优化方向的博士后2名，望有相关科研经验的优秀人才加盟，待遇从优，有意者请发一份详细简历至于教授邮箱：yangxyu@mail.tsinghua.edu.cn

2、博士招生信息：

本课题组招生具有分子模拟、统计热力学和密度泛函、材料物理或化学、电化学以及化学工程科研背景的博士2名，招生专业为化学工程专业，研究方向有：

(1)受限及界面流体性质的分子模拟；

(2)受限及界面流体性质的密度泛函理论计算；

(3)分子筛在气体存储和催化应用中的机理研究；

(4)电化学电容器的制备及其性能研究。

望有志之士踊跃加盟!