权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

Computer simulations and theoretical description of solution of neutral and charged dendrimers: concentration effects and self-organization processes

中性和带电树枝状聚合物溶液的计算机模拟和理论描述：浓度效应和自组织过程

基本信息

批准号：
57587123
负责人：
Professor Dr. Jens-Uwe Sommer
金额：
--
依托单位：
Leibniz-Institut für Polymerforschung Dresden (IPF)
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2008
资助国家：
德国
起止时间：
2007-12-31 至 2017-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/57587123?language=en
关键词：
Computer simulations theoretical description solution

项目摘要

This project extends our previous work on dendrimers to investigate the properties of both neutral and charged dendrimers in solutions at finite concentrations. For the simulations we will use a highly optimized version of the bond fluctuation model (BFM). In comparison to isolated dendrimers the theoretical understanding of concentration effects for dendrimers is still incomplete, experimental results partially controversial, and systematic computational studies over a wide range of parameters including the effect of flexible spacers are still missing. In the first part of the project we carry out simulations of solutions of neutral dendrimers of various generations and spacer lengths under athermal solvent conditions from diluted up to the concentrated state. This allows us to study the conformational properties of individual dendrimers as a function of concentration and to investigate size changes and interpenetration effects in detail and with high statistical quality. In particular the role of long flexible spacers which set a second characteristic concentration regime by the onset of overlap of spacer chains will be investigated. We will develop scaling and mean-field-type models to rationalize the simulation results. In the second part of this project we investigate solutions of charged dendrimer molecules in the presence of explicit counterions. By adding salt ions we want to study in particular the effect of salt valency at finite concentration of dendrimers on conformational properties of dendritic polyelectrolytes and their self-organization due to complexation mediated by higher-valent counterions. Our results are expected to be relevant to soft matter physics and biological applications.

这个项目扩展了我们以前对树枝状聚合物的研究，研究了中性和带电树枝状聚合物在有限浓度溶液中的性质。对于模拟，我们将使用高度优化版本的债券波动模型（BFM）。在孤立的树枝状聚合物的浓度效应的理论理解相比，树枝状聚合物仍然是不完整的，实验结果部分有争议的，和系统的计算研究，包括灵活的间隔的影响，在很宽的范围内的参数仍然失踪。在该项目的第一部分中，我们进行了模拟的解决方案的中性树枝状聚合物的各种代和间隔物的长度在非热溶剂条件下，从稀释到浓缩状态。这使我们能够研究作为浓度的函数的单个树枝状聚合物的构象特性，并详细调查尺寸变化和互穿效应，并具有高的统计质量。特别是长的灵活的间隔设置的间隔链重叠的发病第二特征浓度制度的作用将进行研究。我们将开发缩放和平均场型模型，以合理化模拟结果。在本项目的第二部分中，我们研究了在显式反离子存在下带电树枝状分子的溶液。通过加入盐离子，我们要研究特别是在有限浓度的树枝状聚合物的盐的化合价对树枝状聚电解质的构象性质和它们的自组织由于络合介导的高价抗衡离子的影响。我们的研究结果预计将与软物质物理和生物应用。