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聚合物凝聚态微观、介观、宏观的多尺度贯通的理论及模拟
  • 项目名称：聚合物凝聚态微观、介观、宏观的多尺度贯通的理论及模拟
  • 项目类别：重大项目
  • 批准号：20490222
  • 申请代码：B040613
  • 项目来源：国家自然科学基金
  • 研究期限：2004-07-31-2008-06-30
  • 项目负责人：严大东
  • 负责人职称：教授
  • 依托单位：中国科学院化学研究所
  • 批准年度：2004
中文摘要：

为揭示

中文主题词： 计算机模拟
英文摘要：

computer simulations

英文主题词： computer simulations
结论摘要：

为揭示聚合物材料的微观结构与宏观性质之间的联系，从而预测材料性能，要在已有的各个尺度上的理论、模拟方法的基础上，打通不同尺度间的断层，实现从微观到介观、再到宏观的贯通。这就是目前高分子领域及材料领域中最具有挑战性的问题- - 多尺度问题。本项目的研究分为两个层次一是做到不同尺度之间的衔接；二是深入发展不同尺度上的理论、模拟方法。为着这一目标，我们做了如下几个方面的工作一、完成了微观层次的分子动力学模拟与介观层次的格点玻耳兹曼方法的衔接工作；在此基础之上开发出了相关的实用软件，并对典型的高分子表面与界面、相分离和界面传输等微观-介观体系进行了较为深入系统的研究；二、以界面问题为主导，用实验结果来唯象地填补理论、模拟上的断层，实现不同尺度间的衔接，在相图、分相动力学以及分相诱导的结晶等方面与第五课题的实验结果进行了参比；三、为实现介观与宏观之间的衔接，我们发展了分子层次上的本构方程，为第四课题的研究提供了理论上的参考；四、发展了具有普适性的傅氏空间自洽场理论，弥补了传统的谱方法和实空间自洽场理论的不足；五、其它一些相关的多尺度问题的理论与模拟研究。

成果综合统计
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  • 期刊论文
  • 会议论文
  • 专利
  • 获奖
  • 著作
  • 35
  • 14
  • 0
  • 0
  • 0
期刊论文
Ewald summation for uniformly charged surface
Nascent Crystallization of a Growing Chain on a Catalyst Surface: A Nonequilibrium Molecular Dynamic
用耗散粒子动力学方法研究高分子链取向对形变液滴回缩法测定界面张力值的影响
基于三维椭球模型的构象弹性理论
The effect of chain interpenetration on an ordering process in the early stage of polymer crystal nu
Studies on Some Factors Influencing the Interfacial Tension Measurement of Polymers
Mesoscale simulation on the shape evolution of polymer drop and initial geometry influence
Different diffusion behavior of cyclic chains under confinement
Crucial properties of the moment closure model FENE-QE
Convergence analysis of BCF methods for Hookean dumbbell model
An efficient numerical method of Landau–Brazovskii model
A note on the analysis of a heterogeneous rod-like chain in DNA modeling
Mathematical analysis of multi-scale models of complex fluids
Modified models of polymer phase separation
Dynamics of polymer melts confined by smooth walls: Crossover from nonentangled region to entangled?
Molecular dynamics simulations of dendritic polyelectrolytes with flexible spacers in salt free solu
Unforced translocation of a polymer chain through a nanopore: The solvent effect
Nucleation induced by phase separation in the interface of polyolefin blend
Aggregates of polymer-substituted fullerenes
Dewetting process of polyelectrolyte multilayer films in hot water
Adsorption and Depletion of Polyelectrolytes from Charged Cylinders within Self-consistent Field The
Rouse Dynamics of Polyelectrolyte Solutions: Molecular Dynamics Study
Structure of Adsorbed Polymers on a Colloid Particle
Effects of Confinement on the Order-disorder Transition of Diblock Copolymer Melts
Discovering Ordered Phases of Block Copolymers: New Results from a Generic Fourier-space Approach
Molecular Modeling of the H-bonds in Polyurethane with Multiple Donors and Acceptors
Effect of molecular weight on the interpenetration of polymer chain-globules
Microphase Ordering Mechanisms in Linear ABC Triblock Copolymers. A Dynamic Density Functional Study
Light Scattering Study of the Aggregation of Syndiotactic Poly(methyl methacrylate) in Solution
Surface-induced Ordering in Body-centered Cubic Phase of Diblock Copolymers
会议论文
Effects of confinement on the order-disorder transition in diblock copolymer melts and crystallizati
The conformational elasticity theory and its applications
Effects of confinement on the order-disorder transition in diblock copolymer melts and crystallizati
The degree of chain interpenetration and the entanglement of polymer chains
Nascent Polymerized Chain Crystallization on Surface Simulated by the Growing Chain Molecular Dynami
Numerical method of the equilibrium states and the nucleation copolymer melts
Depletion interaction and effect of polydispersity in non-adsorbing polymer solutions
Linking number of linear chain in polymer solution and melts
Structure of adsorbed polymers on a colloid particle
Dynamics of Polymer Melts Confined by Smooth Walls: Crossover from Non-entangled to Entangled Regime
Molecular Dynamics Simulations of a Dendritic Polyelectrolyte with Flexible Spacers in Salt-free Sol
Adsorption and Depletion of Polymers in Polymer-Colloid Mixture
On the Early Stage of Crystallization of Polymer Crystallization
Effects of confinement on the order-disorder transition in diblock copolymer melts and crystallizati
严大东的项目
聚合物体系自组装的理论研究
高分子体系自组装的理论研究
高分子耗尽效应的自洽场理论研究
期刊论文 9
高分子体系自组装的理论研究
受限条件下嵌段共聚物的自组装理论研究
期刊论文 8 会议论文 7