Aggregation of collapsed copolymer chains consisting of flexible and semi-flexible segments: A flat histogram Monte Carlo simulation
由柔性和半柔性链段组成的塌陷共聚物链的聚集:平坦直方图蒙特卡罗模拟
基本信息
- 批准号:409634187
- 负责人:
- 金额:--
- 依托单位:
- 依托单位国家:德国
- 项目类别:Research Grants
- 财政年份:2019
- 资助国家:德国
- 起止时间:2018-12-31 至 2023-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Combining flexibility with stiffness is a powerful design principle in nature and increasingly also in materials science. While significant progress has been made in the synthesis of self-assembling form-stable copolymer molecules, the statistical mechanical understanding of aggregation processes of these molecules is still in its infancy. Within the framework of our project we investigate the thermodynamics and the phase behavior of polymeric systems with flexible and stiff components with special emphasis on strategies that can be used to design hierarchically structured materials. The phase behavior is investigated by advanced flat histogram Monte Carlo methods such as Stochastic Approximation Monte Carlo sampling (a recent generalization of Wang-Landau sampling) together with a combined canonical/micro-canonical analysis as well as a topological analysis. In a previous joint project we investigated the single-chain behavior of such copolymers, whereas in the present proposed project the study of aggregation of several flexible-semiflexible copolymer chains in dilute solution will be performed. Our aim is to identify single chain morphologies which are able to aggregate in a shape-persistent fashion, allowing for a rational design of aggregated (supra-molecular) architectures. We also want to learn to which degree such aggregation is stable without the presence of specific interactions (like, e.g. hydrogen bonding) which stabilize such structures in biopolymers.
柔性与刚度相结合是自然界中一个强大的设计原则,在材料科学中也越来越多。虽然在自组装形式稳定的共聚物分子的合成方面已经取得了重大进展,但对这些分子的聚集过程的统计力学理解仍处于起步阶段。在我们的项目的框架内,我们研究了具有柔性和刚性组分的聚合物系统的热力学和相行为,特别强调可用于设计分层结构材料的策略。的相位行为进行了研究,先进的平坦直方图蒙特卡罗方法,如随机近似蒙特卡罗采样(最近推广的王-朗道采样)连同一个组合的规范/微规范分析,以及拓扑分析。在以前的一个联合项目中,我们研究了这种共聚物的单链行为,而在本项目中,将进行几种柔性-半柔性共聚物链在稀溶液中聚集的研究。我们的目标是确定单链形态,能够聚集在形状持久的方式,允许合理设计的聚集(超分子)架构。我们还想了解在没有特定相互作用(如氢键)的情况下,这种聚集在生物聚合物中稳定这种结构的程度。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
数据更新时间:{{ journalArticles.updateTime }}
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
Professor Dr. Wolfgang Paul其他文献
Professor Dr. Wolfgang Paul的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ truncateString('Professor Dr. Wolfgang Paul', 18)}}的其他基金
Melts of supra-molecular polymers: A study of their thermodynamics, structure and dynamics by Monte Carlo simulations
超分子聚合物熔体:通过蒙特卡罗模拟研究其热力学、结构和动力学
- 批准号:
283911262 - 财政年份:2016
- 资助金额:
-- - 项目类别:
Research Grants
Copolymers of flexible and semi-flexible segments: theory and simulation
柔性和半柔性链段的共聚物:理论与模拟
- 批准号:
234020867 - 财政年份:2013
- 资助金额:
-- - 项目类别:
Research Grants
Polymer dynamics in the polymer-solid interphase: molecular dynamics simulations of 1,4- polybutadiene at graphite and alumina surfaces
聚合物-固体界面中的聚合物动力学:1,4-聚丁二烯在石墨和氧化铝表面的分子动力学模拟
- 批准号:
67274267 - 财政年份:2008
- 资助金额:
-- - 项目类别:
Priority Programmes
Multiscale modeling of polymer solvent mixtures
聚合物溶剂混合物的多尺度建模
- 批准号:
30470689 - 财政年份:2006
- 资助金额:
-- - 项目类别:
Research Grants
Computer simulations of macromolecular aggregates on surfaces
表面大分子聚集体的计算机模拟
- 批准号:
5325776 - 财政年份:2001
- 资助金额:
-- - 项目类别:
Research Grants
相似国自然基金
玉米collapsed2 (opaque12)突变造成籽粒淀粉含量降低和胚乳粉质的分子机制研究
- 批准号:31371631
- 批准年份:2013
- 资助金额:84.0 万元
- 项目类别:面上项目
相似海外基金
Volume-collapsed manifolds in Riemannian geometry and geometric inference
黎曼几何中的体积塌陷流形和几何推理
- 批准号:
MR/W01176X/1 - 财政年份:2022
- 资助金额:
-- - 项目类别:
Fellowship
Elucidation of deposition dynamics focusing on stress wave propagation of collapsed soil mass and sophistication of its evaluation methodology
阐明以塌陷土体应力波传播为重点的沉积动力学及其评估方法的复杂性
- 批准号:
21K14239 - 财政年份:2021
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Early-Career Scientists
Reef health tipping-points: triage for threatened/collapsed reef ecosystems
珊瑚礁健康临界点:对受威胁/崩溃的珊瑚礁生态系统进行分类
- 批准号:
FT200100949 - 财政年份:2021
- 资助金额:
-- - 项目类别:
ARC Future Fellowships
Development Collapsed Cone Convolution Dose Calculation Engine for MRI-Linac
开发用于 MRI-Linac 的塌陷锥卷积剂量计算引擎
- 批准号:
18K15617 - 财政年份:2018
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Early-Career Scientists
Obesity induced by collapsed feeding rhythm
喂养节律崩溃导致肥胖
- 批准号:
16K12746 - 财政年份:2016
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Challenging Exploratory Research
Collapsed States and International Relations: The Case of Northeastern Africa
崩溃的国家与国际关系:东北非的案例
- 批准号:
16K03510 - 财政年份:2016
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Scientific Research (C)
Experimental study on pressure of collapsed soil at bury in shallow depth
浅埋深塌陷土压力试验研究
- 批准号:
16K01306 - 财政年份:2016
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Scientific Research (C)
Study on change of natural period and pounding of RC residential building collapsed in 1985 Mexico Earthquake
1985年墨西哥地震RC住宅倒塌自然周期变化及冲击研究
- 批准号:
15K06292 - 财政年份:2015
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Scientific Research (C)
Using Radiochemical Data from Collapsed Ice Shelf Sediments to Understand the Nature and Timing of the Benthic Response to High-Latitude Climate Change
利用崩塌冰架沉积物的放射化学数据了解底栖生物对高纬度气候变化响应的性质和时间
- 批准号:
1341669 - 财政年份:2013
- 资助金额:
-- - 项目类别:
Standard Grant
A study on a digital rubble archive for rescue activities from earthquake collapsed houses
地震倒塌房屋救援数字化废墟档案研究
- 批准号:
25282096 - 财政年份:2013
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Scientific Research (B)