From nanoscale simulation to process engineering: Building a network for understanding polymer dynamics

CBET -0742679 Brian Edwards，田纳西大学诺克斯维尔分校系统或过程工程，其中最终产品的性能取决于在不同长度和时间尺度上发生的现象，已经成为旨在开发高性能材料的研究的巨大挑战。聚合物和聚合物基复合材料行业占国内生产总值制造业的15%，可以从多尺度计算模型中受益匪浅，该模型集成了分子，介观和连续长度尺度的信息。迄今为止，这些模型都是基于宏观守恒定律，无法准确预测必要的结构-性质-性能关系。这项研究将启动和催化这种急需的多尺度过程模型转换为基于计算机的产品开发，通过建立一个原型虚拟工程组织，促进国内和国际合作伙伴之间的合作。这将导致迅速的新发现和几乎即时传播这一领域的新发展。虚拟组织的智力优势是开发了一个国际合作者的原型网络，通过专用于项目的主要服务器/分发站点虚拟连接。该网站将作为传递模拟代码和模拟/实验数据的中心，数据密集型系统的可视化，确保代码和软件在各种平台之间的兼容性，并允许联合机构共享计算资源。它将创建和传播多尺度工程工具，以丰富工程课程，并帮助工业过程工程师。在更广泛的影响背景下，这样的组织可以解决和测试管理和组织结构，网络基础设施的有效性，以及中间件应用程序/开发，以便在工程实践的其他领域全面实施和复制。因此，原型虚拟组织可以对未来的方向，结构和普遍访问的大规模虚拟工程网络的战略实施产生深远的影响。

CBET - 0742679Brian Edwards, University of Tennessee KnoxvilleEngineering of systems or processes, in which the properties of the final product depend on phenomena that occur at different length and time scales, has emerged as a grand challenge for research aimed at the development of high performance materials. Polymer and polymer matrix composite industries account for 15% of the manufacturing segment of the Gross Domestic Product and can greatly benefit from multiscale computational models integrating information from the molecular, mesoscopic, and continuum length scales. To date, such models have been based on macroscopic conservation laws incapable of accurately predicting the necessary structure-property-performance relationships. This research will initiate and catalyze this much-needed multiscale process model transformation to a computer-based product development through the establishment of a prototype virtual engineering organization for facilitation of collaborations between domestic and international partners. This will lead to rapid new discoveries and the virtually instantaneous dissemination of new developments in this field. The intellectual merits of the virtual organization is the development of a prototype network of international collaborators, connected virtually through a primary server/distribution site dedicated to the project. This site will serve as a hub for passing simulation codes and simulation/experimental data, visualization of data intensive systems, ensuring compatibility of codes and software among various platforms, and allow for a pooling of computational resources at the allied institutions for shared usage. It will create and disseminate multiscale engineering tools to enrich engineering curricula and to aid industrial process engineers. In the broader impacts context, such an organization can resolve and test management and organizational structures, cyber-infrastructure effectiveness, and middleware application/development for full implementation and replication in other areas of engineering practice. Prototype virtual organizations can thus have a profound effect on the future direction, structure, and the strategic implementation of universally accessible large-scale virtual engineering networks.