MRI/RUI: Acquisition of a Beowulf supercomputer for physical science research

该项目获得了一台Beowulf超级计算机，用于物理和化学方面的研究和研究培训，支持三个相关研究小组的活动：心脏动力学、别洛索夫-扎霍邦廷斯基(BZ)动力学/可激发介质组和分子动力学。第一组研究扩展系统中涡卷波的发起、演化和相互作用，该系统的细胞在真实人类和动物心脏的解剖中具有特定的动力学特性。此外，该研究小组还利用计算机模拟和模型(解剖学、细胞电生理学和分析波活动的方法)研究了组织大小对涡旋波稳定性的影响。第二组经常使用具有广泛时间和空间尺度的偏微分方程式，探索在可激发介质中BZ反应(简单体系中最著名的图案形成的实验例子)中启动活动的机制。这项研究需要两个模拟：第一，模拟自发激活开始的全时空动力学，宏观动力学与实验观察的比较，以及确定微观涨落是否会影响整个反应扩散系统成核靶标的时间。其次，将使用对高频区和心脏中激活开始的全时空动力学的模拟来确定机制如何依赖于可兴奋介质。在涉及蛋白质的项目中，最后一组涉及几个分子建模方面的计算化学项目。预计Beowulf超级计算机将有助于可视化大分子并对其进行分子动力学计算。它增强的计算能力和速度增加了涉及量子力学计算的项目。取代查尔酮分子的激发态电子性质是潜在的非线性光学材料和抗氧化剂的研究热点。该项目包括一个本科院校的研究培训。此外，还将对社区学院的教师进行培训。

This project, acquiring a Beowulf supercomputer for research and research training in Physics and Chemistry, supports activities in three related research groups: Cardiac Dynamics, Belousov-Zahobontinsky (BZ) dynamics/excitable media group, and Molecular dynamics.The first group studies initiation, evolution, and interaction of scroll waves in an extended system whose cells possess specific dynamic properties within the anatomies of real human and animal hearts. Additionally, this group studies the effect of tissue size on the stability of scroll waves employing computer simulations and models (anatomical, cellular electrophysiology, and means of analyzing wave activity). The second group, often employing partial differential equations with a broad range of temporal and spatial scales, explores mechanisms for the initiation of activity in excitable media, in the BZ reaction (the best-known experimental example of pattern formation in a simple system). This research entails two simulations: First, simulation of the full spatio-temporal dynamics of the onset of spontaneous activations, comparison of macroscopic dynamics with experimental observations, and determination of whether microscopic fluctuations can affect timing in the full reaction-diffusion system nucleating targets. Second, simulations of the full spatio-temporal dynamics of the onset of activations in the high-f regime and in the heart will be used to determine how mechanisms depend upon the excitable medium. In the projects involving proteins, the last group involves several projects in computational chemistry that work in molecular modeling. The Beowulf supercomputer is expected to contribute to visualize large molecules and perform molecular dynamic calculations on them. Its enhanced computational power and speed augment the projects involving quantum mechanical calculations. The molecules in the excited state electronic properties of substituted chalcones are of interest as potential non-linear optical materials and roles as antioxidants.The project involves research training in an undergraduate institution. Moreover, training for teachers in community college will take place