线型高分子在纳米颗粒的受限环境中的静态和动力学特性
发布时间：2021-08-14 15:04
受限条件下高分子链的静态与动态性质随受限程度和受限条件的不同而表现出一系列独特的规律性,是软凝聚态物理学、高分子物理、生物物理的一个重要研究方向。其中,高分子和纳米粒子的混合物在许多领域具有重要的科学和技术意义,例如胶体或纳米粒子的悬浮高分子、细胞内的蛋白质和生物高分子、纳米颗粒填充高分子形成的高分子纳米复合材料等。由于纳米颗粒与高分子的相互作用,高分子的玻璃化转变温度、结晶行为、力学性质等的物理性质与本体存在很大的差别。高分子纳米复合材料将无机材料的刚性、尺寸稳定性和热稳定性与高分子材料的弹性、可加工性完美地结合起来,已成为获得高性能复合材料的重要方法之一。另外,高分子链通过纳米孔的移位现象广泛存在于各种生命过程,对移位现象的研究在DNA测序、分子分离、结构研究等方面有潜在的应用价值。本论文采用分子动力学模拟方法研究了低浓度可运动的纳米粒子环境中的高分子链和随机分布的不可移动的纳米粒子环境中的半刚性高分子链的静态与动态性质,以及影响高分子通过排斥性纳米孔的移位时间的因素。模拟采用粗粒化珠簧高分子模型,并考虑了高分子与纳米颗粒、高分子与纳米孔之间的Lennard-Jones相互作用。论...
【文章来源】：浙江大学浙江省 211工程院校 985工程院校 教育部直属院校
【文章页数】：115 页
【学位级别】：博士
【文章目录】：
Abstract
摘要
1 Introduction
1.1 Polymer in confined environment
1.2 Brownian motion and anoumalous diffusivity of polymer
1.3 Polymer nanocomposite
1.4 Size of polymer in polymer nanocomposites
1.5 Diffusion of polymer in polymer nanocomposite
1.6 Polymer translocation through nanopore
1.7 Computer simulation in polymer physics
1.8 Targets of the thesis
2 Polymer models and simulation methods
2.1 Polymer and polymer properties
2.2 Polymer conformations
2.3 Dynamics of polymer chain
2.4 Newton equation
2.5 Langevin dynamics
2.6 Intermolecular and intramolecular potentials
2.7 LAMMPS
2.8 Equilibration and periodic boundary conditions
3 Polymer in solution with low concentration of nanoparticles
3.1 Model and simulation method
3.2 Polymer in dilute solution
3.3 Effect of nanoparticles on the properties of polymer
3.3.1 Polymer size
3.3.2 Polymer diffusion
3.3.3 Explanation
3.3.4 Effect of nanoparticle mobility
3.4 Summary
4 Semiflexible polymer in crowded environment with immobile nanoparticles
4.1 Model and simulation method
4.2 Results and discussions
4.2.1 Chain conformations in the presence of nanoparticles
4.2.2 Diffusion of the polymer chain in random medium
4.2.3 Rotational relaxation time for polymer chain
4.3 Summary
5 Translocation of polymer through nanopores
5.1 Simulation model and simulation method
5.2 Results and discussion
5.2.1 Temperature dependence of the translocation time
5.2.2 Temperature dependence of the translocation probability
5.2.3 Scaling behaviors of the translocation time on driving force
5.2.4 Scaling behaviors of the translocation time on polymer length
5.3 Summary
6 Summary and outlook
7 References
8 List of papers
9 Acknowledgements
本文编号：3342685
【文章来源】：浙江大学浙江省 211工程院校 985工程院校 教育部直属院校
【文章页数】：115 页
【学位级别】：博士
【文章目录】：
Abstract
摘要
1 Introduction
1.1 Polymer in confined environment
1.2 Brownian motion and anoumalous diffusivity of polymer
1.3 Polymer nanocomposite
1.4 Size of polymer in polymer nanocomposites
1.5 Diffusion of polymer in polymer nanocomposite
1.6 Polymer translocation through nanopore
1.7 Computer simulation in polymer physics
1.8 Targets of the thesis
2 Polymer models and simulation methods
2.1 Polymer and polymer properties
2.2 Polymer conformations
2.3 Dynamics of polymer chain
2.4 Newton equation
2.5 Langevin dynamics
2.6 Intermolecular and intramolecular potentials
2.7 LAMMPS
2.8 Equilibration and periodic boundary conditions
3 Polymer in solution with low concentration of nanoparticles
3.1 Model and simulation method
3.2 Polymer in dilute solution
3.3 Effect of nanoparticles on the properties of polymer
3.3.1 Polymer size
3.3.2 Polymer diffusion
3.3.3 Explanation
3.3.4 Effect of nanoparticle mobility
3.4 Summary
4 Semiflexible polymer in crowded environment with immobile nanoparticles
4.1 Model and simulation method
4.2 Results and discussions
4.2.1 Chain conformations in the presence of nanoparticles
4.2.2 Diffusion of the polymer chain in random medium
4.2.3 Rotational relaxation time for polymer chain
4.3 Summary
5 Translocation of polymer through nanopores
5.1 Simulation model and simulation method
5.2 Results and discussion
5.2.1 Temperature dependence of the translocation time
5.2.2 Temperature dependence of the translocation probability
5.2.3 Scaling behaviors of the translocation time on driving force
5.2.4 Scaling behaviors of the translocation time on polymer length
5.3 Summary
6 Summary and outlook
7 References
8 List of papers
9 Acknowledgements
本文编号：3342685
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