Theory of Polymer Crystallization and Melting

聚合物结晶和熔融理论

• 批准号: 1713696
• 负责人: Murugappan Muthukumar
• 金额: $ 38.1万
• 依托单位: University of Massachusetts Amherst
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-09-01 至 2020-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1713696&HistoricalAwards=false
• 关键词: Theory; Polymer; Crystallization; Melting

NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education on how long chain-like molecules or polymers, crystallize. Consider a collection of tangled wires and think about organizing them into well-ordered crystals. Such a seemingly difficult task, however, occurs naturally and readily in the real world even for the simplest polymers such as polyethylenes. In fact, most of the materials today are made from such semicrystalline polymers, which constitute a multi-billion-dollar industry. An understanding of the crystallization process of polymers is one of the longstanding research challenges in the materials world, primarily due to the haphazard and random configurations of the polymer molecules before they organize into crystals. As a result, the phenomenon of polymer crystallization is challenging with few unifying conceptual themes. This research program is geared towards development of fundamental concepts to understand how polymers crystallize and melt, using theory and modelling. A fundamental understanding of the behaviours of this important class of materials will help to design and process novel polymeric materials with enhanced benefits to our society. This project includes training graduate students in this challenging research area of tremendous societal value.TECHNICAL SUMMARYThis award supports theoretical and computational research and education on how polymers crystallize. Crystallization of polymers from solutions and melts is one of the longstanding research areas in polymer science with tremendous industrial value, full of intrigue without unifying conceptual themes. A fundamental understanding of how polymer chains organize into hierarchical crystalline structures remains elusive. The most significant endowment of flexible polymer molecules is their conformational entropy. This attribute sets the crystallization and melting behaviours of polymers to be distinct from other ordering phenomena of small molecular systems. This research project is aimed to develop fundamental concepts behind polymer crystallization and melting, by accounting for conformation entropy of polymer chains and topological defects under non-equilibrium conditions. The principal investigator will employ statistical mechanics, field theory, and various simulation techniques in the development of new theories of polymer crystallization and melting. More specifically, the research project will address (a) single crystal morphology - topological defects driving sectorization in lamellae and relative stabilities of flat lamellae, hollow pyramids, scrolls, and twisted lamellae, (b) kinetics of melting and recrystallization of polymer crystals, and (c) macromolecular origin of melt-memory in polymer crystallization.The results from the research program may have impact in the multi-billion-dollar industry of polyolefins and also in numerous applied areas such as polymer processing, and fabrication of polymeric nanomaterials. Training graduate students in this challenging research area is a strong educational component of the research program.

该奖项支持关于长链分子或聚合物结晶的理论和计算研究和教育。考虑一堆缠结的电线，并考虑将它们组织成有序的晶体。然而，这样一个看似困难的任务，在现实世界中自然而容易地发生，即使是最简单的聚合物，如聚乙烯。事实上，今天的大多数材料都是由这种半晶体聚合物制成的，这构成了一个数十亿美元的产业。了解聚合物的结晶过程是材料领域长期以来的研究挑战之一，主要是由于聚合物分子在组织成晶体之前的随机和随机配置。因此，聚合物结晶现象是具有挑战性的，几乎没有统一的概念主题。该研究项目旨在利用理论和建模，发展基本概念，以了解聚合物如何结晶和熔化。对这类重要材料行为的基本理解将有助于设计和加工新型聚合物材料，为我们的社会带来更大的利益。这个项目包括在这个具有巨大社会价值的具有挑战性的研究领域培养研究生。该奖项支持聚合物结晶的理论和计算研究和教育。聚合物从溶液和熔体中结晶是聚合物科学中一个长期研究的领域，具有巨大的工业价值，充满了阴谋，但没有统一的概念主题。聚合物链如何组织成层次晶体结构的基本理解仍然难以捉摸。柔性聚合物分子最重要的禀赋是它们的构象熵。这一属性使聚合物的结晶和熔化行为有别于其他小分子系统的有序现象。该研究项目旨在通过计算非平衡条件下聚合物链的构象熵和拓扑缺陷，发展聚合物结晶和熔化背后的基本概念。首席研究员将运用统计力学、场论和各种模拟技术来发展聚合物结晶和熔化的新理论。更具体地说，该研究项目将解决(a)单晶形态-拓扑缺陷驱动片层的扇形化，以及扁平片层、空心金字塔、卷轴和扭曲片层的相对稳定性，(b)聚合物晶体的熔化和再结晶动力学，以及(c)聚合物结晶中熔体记忆的大分子起源。该研究项目的成果可能会对价值数十亿美元的聚烯烃产业以及许多应用领域产生影响，如聚合物加工和聚合物纳米材料的制造。在这个具有挑战性的研究领域培养研究生是研究计划的一个强大的教育组成部分。

项目成果

Free Energy Minimization for Vesicle Translocation Through a Narrow Pore.

通过窄孔的囊泡易位的自由能最小化。

• DOI: 10.1007/978-1-0716-0806-7_13
• 发表时间: 2021
• 期刊: Methods in molecular biology
• 作者: H. Shojaei;Ahad Khaleghi Ardabili;Murrugappan Muthukumar
• 通讯作者: Murrugappan Muthukumar

Surface Tension of Dielectric–Air Interfaces

电介质与空气界面的表面张力

• DOI: 10.1021/acs.jpcb.0c01430
• 发表时间: 2020
• 期刊: The Journal of Physical Chemistry B
• 作者: Kumar, Rajeev;Muthukumar, Murugappan
• 通讯作者: Muthukumar, Murugappan

Theory of statistics of ties, loops, and tails in semicrystalline polymers

• DOI: 10.1063/1.5113595
• 发表时间: 2019-09-21
• 期刊: JOURNAL OF CHEMICAL PHYSICS
• 影响因子: 4.4
• 作者: Adhikari, Sabin;Muthukumar, Murugappan
• 通讯作者: Muthukumar, Murugappan