CAREER: Geometric Modeling for Computer Aided Nano Design

该学院早期职业发展（Career）奖的研究目标是开发多尺度几何建模和仿真方法，以支持计算机辅助纳米设计（CAND）。周期性表面模型将为工程师提供广泛的设计可用形状，在长度尺度之间建立桥梁，并为分子和大分子结构的逆向工程提供工具。将开发从原子、分子到介观尺度的几何模型的参数化构建和重建方法。将开发基于物理的几何引导相变模拟机制，以预测材料的结构和性质变化，研究材料的功能和稳定性。将创建和测试一套用于3D可视化、模型构建和重建以及相变模拟的模块化CAND工具包。如果成功，这项研究的结果将成为计算基础设施的重要组成部分，使纳米材料和器件的合理设计成为可能。例如，它将协助化学家进行材料设计，工程师进行多尺度设备设计，生物学家进行药物设计。有了新的CAND工具，工程师和科学家将更好地了解材料特性，分析结构和行为，并通过设计系统地创建纳米产品。随着这一进步，清洁和安全的新材料有望以更快的速度出现，并以负担得起的方式影响人们的日常生活，例如在能源和半导体领域提出的示范应用。研究结果将在不断扩大的CAND社区中通过各种沟通渠道进行分发和传递。计划中的教育和推广项目将利用已开发的几何概念作为激励，吸引K-12学生进入科学、工程和数学领域。参与研究和课程的本科生和研究生将被培养为即将到来的纳米制造时代的下一代工程师。

The research objective of this Faculty Early Career Development (CAREER) award is to develop multi-scale geometric modeling and simulation methods to support computer aided nano design (CAND). Periodic surface models will be developed to provide engineers with a broad range of available shapes for design, to establish a bridge between length scales and to provide tools for reverse engineering of molecular and macromolecular structures. Methods of parametric construction and reconstruction of geometric models ranging from atomic, molecular, to mesoscopic scales will be developed A physics-based geometry-guided phase transition simulation mechanism will be developed to predict material structure and property changes and to study material functionality and stability. A suite of modular CAND toolkits for 3D visualization, model construction and reconstruction, and phase transition simulation will be created and tested.If successful, the results of this research will be important elements of computational infrastructure that enables rational design of nano materials and devices. It will assist, for example, chemists for material design, engineers for multiscale device design, and biologists for drug design. With new CAND tools, engineers and scientists will better understand material properties, analyze structures and behaviors, and systematically create nano products by design. With this advancement, clean and safe new materials are expected to emerge at a much faster pace and in an affordable way to affect people's daily lives, such as the proposed demonstrative applications in energy and semiconductor areas. The results will be distributed and transferred through various communication channels in the continuously expanding CAND community. The planned education and outreach programs will use the developed geometry concepts as incentive to attract K-12 students into the fields of science, engineering, and mathematics. Undergraduate and graduate students involved in the research and coursework will be trained as next-generation engineers in the forthcoming nano manufacturing era.