成果/Result
- Density and chain conformation profiles of square-well chains confined in a slit by density-functional theory被引量：51收藏
- 作者：Ye, Zhencheng Cai, Jun Liu, Honglai Hu, Ying
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL PHYSICS 2005
- 关键词：Computer simulation - Conformations - Equations of state - Free energy - Functions - Molecular structure
- Density functional theory of homopolymer mixtures confined in a slit被引量：29收藏
- 作者：Ye, Zhencheng Chen, Houyang Cai, Jun Liu, Honglai Hu, Ying
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL PHYSICS 2006
- 关键词：Approximation theory - Computer simulation - Homopolymerization - Probability density function
- Vapor-liquid critical properties of multi-component mixtures containing carbon dioxide and n-alkanes被引量：27收藏
- 作者：Qiu, Delin Fu, Jinyan Cai, Jun Peng, Changjun Liu, Honglai Hu, Ying
- 机构： Department of Chemistry
- 来源：Fluid Phase Equilibria 2006
- 关键词：Carbon dioxide - Composition - Equations of state - High pressure effects - Mixtures - Paraffins
- Density functional theory and Monte Carlo simulation of mixtures of hard sphere chains confined in a slit被引量：21收藏
- 作者：Cai, Jun Liu, Honglai Hu, Ying
- 机构：E China Univ Sci & Technol
- 来源：FLUID PHASE EQUILIBRIA 2002
- 关键词：density functional theory hard sphere chain slit mixture
- Density functional theory of square-well chain mixtures near solid surface被引量：21收藏
- 作者：Zhang, Shuling Cai, Jun Liu, Honglai Hu, Ying
- 机构：E China Univ Sci & Technol
- 来源：MOLECULAR SIMULATION 2004
- 关键词：density functional theory square-well chain mixture reference interaction site model Helmholtz energy
- Improved renormalization group theory for critical asymmetry of fluids被引量：20收藏
- 作者：Wang, Long Zhao, Wei Wu, Liang Li, Liyan Cai, Jun
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL PHYSICS 2013
- 关键词：Group theory - Statistical mechanics - Ising model - Equations of state - Liquids - Sulfur hexafluoride - Binary mixtures - Integral equations
- Monte Carlo simulation of vapor-liquid equilibrium and critical asymmetry of square-well dimer fluid被引量：12收藏
- 作者：Li, Liyan Tang, Kaiwei Wu, Liang Zhao, Wei Cai, Jun
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL PHYSICS 2012
- 关键词：Intelligent systems - Monte Carlo methods - Binary mixtures
- 嵌段共聚高分子系统微观相变的Monte Carlo模拟被引量：12收藏
- 作者：冯捷 蔡钧 刘洪来 胡英
- 机构：华东理工大学化学系
- 来源：《华东理工大学学报（自然科学版）》 2000
- 关键词：微观相变 蒙特卡罗模拟 嵌段共聚高分子系统
- 摘要：对高浓度高分子系统的 Monte Carlo模拟算法和高分子链的微松弛模式进行了分析比较 ,采用键长涨落模型空穴扩散法对无热高分子系统的平均末端距和对称共聚高分子系统的微观相结构进行了模拟 ,发现去除或保留中间链节蛇行运...
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- An explicit molecular thermodynamic model for polyelectrolyte solutions被引量：11收藏
- 作者：Cai, J Liu, HL Hu, Y
- 机构：E China Univ Sci & Technol
- 来源：FLUID PHASE EQUILIBRIA 2000
- 关键词：polyelectrolyte solution thermodynamic properties models
- 非均匀链状分子系统的密度泛函理论被引量：10收藏
- 作者：蔡钧 刘洪来 胡英
- 机构：华东理工大学化学系
- 来源：《华东理工大学学报（自然科学版）》 2000
- 关键词：密度泛函 链状分子 密度分布 结构化学
- 摘要：提出了一个基于空穴相关函数的非均匀链状分子系统的密度泛函理论，其中，链分子是相切连接的柔性硬球链，并处于两块平行的无限大平板之间。其亥氏函数由理想和剩余两部分组成，它们都是分子密度分布的泛函，其中剩余部分由链的空穴相关函...
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- Vapor-liquid critical properties of multi-component fluid mixture被引量：10收藏
- 作者：Cai, Jun Qiu, Deling Zhang, Luning Hu, Ying
- 机构：E China Univ Sci & Technol
- 来源：FLUID PHASE EQUILIBRIA 2006
- 关键词：renormalization group critical multi-component fluid mixture
- Critical asymmetry in renormalization group theory for fluids被引量：9收藏
- 作者：Zhao, Wei Wu, Liang Wang, Long Li, Liyan Cai, Jun
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL PHYSICS 2013
- 关键词：Paraffins - Statistical mechanics - Dimers - Iterative methods - Phase equilibria - Group theory
- Adsorption of copolymers in a selective nanoslit: A hybrid density functional theory被引量：9收藏
- 作者：Chen, Houyang Cai, Jun Ye, Zhencheng Peng, Changjun Liu, Honglai Hu, Ying Jiang, Jianwen
- 机构：E China Univ Sci & Technol;E China Univ Sci & Technol;Natl Univ Singapore
- 来源：JOURNAL OF PHYSICAL CHEMISTRY B 2008
- 关键词：Density functional theory - Block copolymers - Chains - Free energy - Nanostructures
- Critical properties of polydisperse fluid mixtures from an equation of state被引量：7收藏
- 作者：Cai, Jun Liu, Honlai Hu, Ying Prausnitz, John M.
- 机构：E China Univ Sci & Technol;Univ Calif Berkeley;Univ Calif Berkeley
- 来源：FLUID PHASE EQUILIBRIA 2000
- 关键词：continuous thermodynamics critical point spinodal equation of state
- Renormalization Group Approach to Binary Liquid-Liquid Equilibria被引量：7收藏
- 作者：Yu, Fan Cai, Jun
- 机构：East China Univ Sci & Technol
- 来源：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 2020
- 关键词：Statistical mechanics - Binary alloys - Lattice theory - Group theory - Phase equilibria - Binary mixtures
- Vapor-liquid equilibrium and critical asymmetry of square well and short square well chain fluids被引量：6收藏
- 作者：Li, Liyan Sun, Fangfang Chen, Zhitong Wang, Long Cai, Jun
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL PHYSICS 2014
- 关键词：Chains - Binary mixtures - Monte Carlo methods - Phase equilibria - Intelligent systems
- Monte Carlo simulations of density profiles for hard-sphere chain fluids confined between surfaces被引量：6收藏
- 作者：Wang, B. Cai, J. Liu, H. Hu, Y.
- 机构：E China Univ Sci & Technol
- 来源：CHINESE JOURNAL OF CHEMICAL ENGINEERING 2001
- 关键词：molecular simulation Monte Carlo method hard-sphere chain fluid density profile density functional theory compressibility factor
- 方阱链流体在固液界面分布的密度泛函理论研究被引量：6收藏
- 作者：叶贞成 蔡钧 张书令 刘洪来 胡英
- 机构：华东理工大学化学系
- 来源：《物理学报》 2005
- 关键词：密度泛函理论 非均匀流体 密度分布 固液界面 方阱链 统计缔合流体理论 密度泛函 理论研究 链长 面分布 状态方程 近似计算
- 摘要：应用Yethiraj的加权密度近似泛函理论研究平板狭缝中方阱链流体的密度分布,系统的Helmholtz自由能泛函分为理想气体的贡献利剩余贡献两部分,其中剩余贡献部分分别采用刘洪来等人建立的基于空穴相关函数的方阱链流体状态...
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- A self-consistent renormalisation group theory for critical asymmetry of one-component fluids被引量：5收藏
- 作者：Zhou, Zhiyu Cai, Jun Hu, Ying
- 机构：East China Univ Sci & Technol
- 来源：MOLECULAR PHYSICS 2022
- 关键词：Critical asymmetry complete scaling renormalisation group equation of state isochoric heat capacity
- 硬球链流体在平板和硬球表面分布的密度泛函理论被引量：4收藏
- 作者：叶贞成 张书令 蔡钧 刘洪来 胡英
- 机构：华东理工大学化学系结构可控先进功能材料教育部重点实验室和国家重点化学工程联合实验室
- 来源：《高校化学工程学报》 2006
- 关键词：密度泛函理论 硬球链流体 密度分布 非均匀流体
- 摘要：采用Yethiraj和Woodward的密度泛函理论方法,结合胡英和刘洪来等发展的硬球链流体状态方程,得到了自由连接硬球链流体在平板狭缝中和球形固体颗粒表面附近的密度分布表达式,并计算了在两平行壁所组成的狭缝中和直径大小...
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- Molecular thermodynamic model for polyelectrolyte solutions with added salts被引量：2收藏
- 作者：Zhang, Bo Cai, Jun Liu, Honglai Hu, Ying
- 机构：E China Univ Sci & Technol
- 来源：CHINESE JOURNAL OF CHEMICAL ENGINEERING 2002
- 关键词：polyelectrolyte solution molecular thermodynamic model activity coefficient osmotic coefficient
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- Simplified critical-point criteria for some multicomponent systems被引量：2收藏
- 作者：Cai, Jun Hu, Ying Prausnitz, John M.
- 机构：Univ Calif Berkeley;E China Univ Sci & Technol;Univ Calif Berkeley
- 来源：CHEMICAL ENGINEERING SCIENCE 2010
- 关键词：Continuous thermodynamics Critical property Critical-point criteria Polydisperse mixture
- Molecular thermodynamic model of polyelectrolyte solutions without adding salt被引量：1收藏
- 作者：Cai, J Liu, HL Hu, Y
- 机构：E China Univ Sci & Technol
- 来源：CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 2000
- 关键词：polyelectrolyte molecular thermodynamics sticky osmotic coefficient activity coefficient
- Application of the renormalization group theory for critical asymmetry to surface criticality of one-component fluids被引量：1收藏
- 作者：Zhou, Zhiyu Cai, Jun Hu, Ying
- 机构：East China Univ Sci & Technol
- 来源：FLUID PHASE EQUILIBRIA 2021
- 关键词：Critical asymmetry Complete scaling Renormalization group Mean-field theory Surface tension Tolman length
- Fluids of hard-spheres with two sticky thin layers, liquid-liquid transition for pure substances被引量：0收藏
- 作者：Meng, S. Cai, J. Liu, H. Hu, Y.
- 机构：E China Univ Sci & Technol
- 来源：JOURNAL OF CHEMICAL PHYSICS 2001
- 关键词：Adhesion - Approximation theory - Correlation theory - Equations of state - High pressure effects - Integral equations - Phase equilibria - Phase transitions - Thin films
- Explicit molecular thermodynamic model for polyelectrolyte solutions被引量：0收藏
- 作者：Cai, Jun Liu, Honlai Hu, Ying
- 机构： Department of Chemistry
- 来源：Fluid Phase Equilibria 2000
- 关键词：Mathematical models - Monomers - Perturbation techniques - Solutions - Solvents - Statistical mechanics - Thermodynamic properties
- 用改进的重正化群理论计算缔合流体的临界表面性质被引量：0收藏
- 作者：周知宇 蔡钧 胡英
- 机构：华东理工大学化学与分子工程学院
- 来源：《高校化学工程学报》 2023
- 关键词：临界非对称 重正化群 PC-SAFT方程 表面张力 Tolman长度
- 摘要：针对通常的统计缔合流体(SAFT)状态方程结合全局重正化群理论不能正确预测缔合流体的临界非对称性的问题,提出用微扰链-统计缔合流体(PC-SAFT)方程结合改进的全局重正化群方法描述缔合流体的临界热力学性质。通过改写原始...
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