Efficient Simulation of Melt Viscoelasticity of Architecturally Varied Polymer Mixtures

不同结构聚合物混合物熔体粘弹性的有效模拟

• 批准号: 1067707
• 负责人: John Dorgan
• 金额: $ 25万
• 依托单位: Colorado School of Mines
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-08-01 至 2014-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1067707&HistoricalAwards=false
• 关键词: Efficient; Simulation; Melt; Viscoelasticity; Architecturally

1067707DorganIn this project, non-equilibrium molecular scale simulations are used to advance the understanding of flow of plastic materials during manufacturing operations. The proposed new modeling technique allows profound insight into the flow properties of different types (linear vs. branched) polymers and their mixtures. Such an understanding has been long sought in order to address issues in materials design and polymer processing. Ultimately, such understanding will lead to the best combination of polymer types that achieve a desired technical objective. Improved understanding of polymer flow properties provides a means of designing optimized additives capable of delivering desired properties. For validation, results from the new simulation techniques will be held against existing experimental data for novel polymer architectures and then used to design polymer mixtures having desirable processing characteristics. The intellectual merit of the work lies in developing the computer codes and in generating rheological data for complex polymeric systems. The work builds on existing success in accurately and completely describing the melt rheological properties of linear architectures using these same simulation techniques. In addition to the effects of chain architecture, confinement effects on flow are studied. The results generated can shed insight into novel confinement effects that are being exploited in emerging areas of nanotechnology. The activities pursued integrate research and teaching while promoting discovery; to successfully complete the project several subjects must be mastered including polymer science, statistical mechanics, computer science, and molecular visualization. Computer programs for performing the simulations will be shared via posting on the CSM Chemical Engineering web pages. Additional dissemination of the results will be accomplished through publication in widely available scientific journals (J. Chemical Physics and Macromolecules) and presentations at national (ACS, APS, AICHE, and SoR (Society of Rheology) and international meetings (Polymer Processing Society, International Congress of Rheology). The commitment to diversity evidenced by past performance by the PI will be continued. In addition to direct support of underrepresented groups as graduate students, outreach activities will be continued. Supported graduate students all participate in MentorNet as a means of providing role models to younger students. The Denver, Colorado region is particularly rich for recruiting Hispanic and Native American students. The PI has worked extensively with students from varied backgrounds, particularly in the context of the NSF supported Research Experience for Undergraduates (REU) program.

1067707 Dorgan在该项目中，非平衡分子尺度模拟用于推进对制造操作过程中塑料材料流动的理解。所提出的新的建模技术允许深入了解不同类型（线性与支化）聚合物及其混合物的流动特性。 为了解决材料设计和聚合物加工中的问题，人们长期以来一直在寻求这种理解。最终，这种理解将导致实现所需技术目标的聚合物类型的最佳组合。 对聚合物流动性能的更好理解提供了一种设计能够提供所需性能的优化添加剂的方法。 为了验证，新的模拟技术的结果将保持对现有的实验数据的新型聚合物结构，然后用于设计具有理想的加工特性的聚合物混合物。 这项工作的智力价值在于开发计算机代码和生成复杂聚合物体系的流变数据。 这项工作建立在现有的成功，准确和完整地描述使用这些相同的模拟技术的线性架构的熔体流变性能。 除了链结构的影响，约束对流动的影响进行了研究。 所产生的结果可以深入了解正在纳米技术的新兴领域中开发的新型限制效应。 追求的活动整合研究和教学，同时促进发现;要成功完成该项目，必须掌握几个科目，包括聚合物科学，统计力学，计算机科学和分子可视化。 用于执行模拟的计算机程序将通过在CSM化学工程网页上发布来共享。将通过在广泛可用的科学期刊（J. Chemical Physics and Macromolecules）上发表以及在国家（ACS、APS、AICHE和SoR（流变学会））和国际会议（聚合物加工学会、国际流变学大会）上发表演讲来完成结果的额外传播。 主要研究者过往表现所证明的多元化承诺将继续下去。 除了直接支持代表性不足的群体作为研究生外，还将继续开展外联活动。 所有受资助的研究生都参加导师网，以此作为向年轻学生提供榜样的一种手段。 丹佛，科罗拉多地区特别适合招收西班牙裔和美洲原住民学生。 PI与来自不同背景的学生广泛合作，特别是在NSF支持的本科生研究经验（REU）计划的背景下。