Free Energies and Phase Diagrams of Polymeric Systems from Computer Simulations

计算机模拟聚合物系统的自由能和相图

• 批准号: 9704907
• 负责人: Sanat Kumar
• 金额: $ 17万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-10-01 至 2000-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9704907&HistoricalAwards=false
• 关键词: Free; Energies; Phase; Diagrams; Polymeric

ABSTRACT CTS-97-4907 S. Kumar/Penn. State U. While polymer mixtures are utilized extensively is practical applications, the prediction of their thermodynamic properties from a knowledge of molecular structure and interactions is an unsolved problem. It is our assertion that a quantitative understanding of polymer phase behavior is necessary to design macromolecular materials with desired properties for specific applications. With this goal, in this work we propose utilize new simulation methods, developed by us and by others, to enumerate the free energies or the chemical potentials and the phase diagrams of the following classes of industrially relevant polymer mixtures: (a) The phase equilibria of hydrocarbon based blends where the components are of disparate monomer structure; (b) The compatibilization of immiscible polymer mixtures by copolymers of different microstructure; and (c) The phase behavior of confined polymer mixtures, such as those encountered in paints and in lubricants. This molecular based understanding of the properties of industrially relevant polymer mixture will also assist in the development and the critical evaluation of molecular models of polymer thermodynamics.

摘要CTS-97-4907 S. Kumar/Penn。州立大学 虽然聚合物混合物在实际应用中被广泛使用，但从分子结构和相互作用的知识预测其热力学性质是一个未解决的问题。 这是我们的主张，定量的了解聚合物相行为是必要的，以设计具有所需性能的高分子材料的具体应用。 为了实现这一目标，我们提出利用我们和其他人开发的新的模拟方法，来计算以下几类工业上相关的聚合物混合物的自由能或化学势和相图：（a）烃类共混物的相平衡，其中组分具有不同的单体结构;（B）不同微观结构的共聚物对不混溶聚合物混合物的增容作用;（c）受限聚合物混合物的相行为，如在油漆和润滑剂中遇到的那些。 对工业相关聚合物混合物的性质的这种基于分子的理解也将有助于聚合物热力学的分子模型的开发和关键评估。