BRIGE: Integrated Molecular Dynamics Simulations for Interactive Engineered Atomic-Scale Systems

这扩大参与研究启动工程（BRIGE）赠款赠款提供资金，用于现有的交互式虚拟现实环境，将用于研究和教学材料科学的新功能的发展。 增强的工具将包括使用经过充分验证的数学表达式进行快速分子动力学模拟，从而产生逼真的模型，并能够在开发的环境中立即可视化和分析数据。 这种低成本的环境涉及显示器，传感器，计算机和沉浸式技术。 改进的交互式环境及其可视化和建模应用程序将被整合到本科材料科学课程和夏季研究机会中。 此外，开发的工具将适用于更大的互动设施，以促进合作项目，通过现有的合作伙伴关系和研究计划在加州大学默塞德和联营大学。这项研究的预期收益将是材料科学研究和教学的改进，并加强学习成果。 具体而言，该项目的结果将导致使用图形处理器的计算速度比传统处理器快约100倍，成本相对较低。 这将有助于建立一个计算材料科学基础设施，使问题得到更有效的解决，并鼓励智力探究。 这项研究的适应性部分将有助于促进跨学科项目，并为科学和工程开发互动学习工具，以及协助未来的研究人员解决领先的研究重点，这将有利于社会。 作为一种教学工具，增强的环境将用于低年级和高年级的材料科学课程。 这将导致加强材料科学课程与新的动觉方法，促进“做中学”。 这项工作也将有助于扩大本科生榜样的人口，并保留和从事工程研究，因为材料科学将变得更容易获得。

This Broadening Participation Research Initiation Grants in Engineering (BRIGE) grant provides funding for the development of new capabilities of an existing interactive virtual reality environment that will be used for research and teaching materials science. The enhanced tool will include speedy molecular dynamics simulations using well-validated mathematical expressions resulting in realistic models and the ability to immediately visualize and analyze data in the developed environment. This low-cost environment involves a display, sensors, computers and immersive technology. The improved interactive environment and its visualization and modeling applications will be integrated into undergraduate materials science courses and summer research opportunities. In addition, the developed tool will be adaptable to larger interactive facilities to promote collaborative projects via existing partnerships and research programs at UC Merced and associate universities.The expected benefits of this research will be improvements in materials science research and teaching, and strengthening of learning outcomes. Specifically, the results of this project will lead to approximately 100x faster computing using graphical processors over conventional processors at a relatively low cost. This will help build a computational materials science infrastructure that will allow problems to be solved more efficiently and encourage intellectual inquiry. The adaptability component of this research will help facilitate interdisciplinary projects and develop interactive learning tools for science and engineering, as well as assist future investigators to address leading research priorities that will benefit society. As a teaching tool, the enhanced environment will be used in lower- and upper-division materials science courses. This will lead to enhancement of the materials science curriculum with new kinesthetic methods that promote "learning by doing". This work will also help to expand the population of undergraduate role models, and to retain and engage them in engineering research because materials science will become more accessible.