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，Belousov-Zahobontinsky（BZ）动力学/可兴奋介质组和分子动力学。第一组研究起始，进化，以及在一个扩展系统中涡卷波的相互作用，该系统的细胞在真实的人类和动物的解剖结构中具有特定的动力学特性心中此外，该小组研究了组织大小对涡卷波稳定性的影响，采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）。第二组，经常采用偏微分方程与广泛的时间和空间尺度，探索机制的启动活动在可激发的媒体，在BZ反应（最著名的实验例子图案形成在一个简单的系统）。 这项研究需要两个模拟：第一，模拟的自发激活的发作，宏观动力学与实验观察的比较，并确定微观波动是否可以影响定时在整个反应扩散系统成核目标的完整时空动力学。第二，模拟高f制度和心脏中激活的开始的完整时空动力学将用于确定机制如何依赖于可兴奋介质。在涉及蛋白质的项目中，最后一组涉及几个在分子建模中工作的计算化学项目。Beowulf超级计算机预计将有助于可视化大分子并对其进行分子动力学计算。其增强的计算能力和速度增加了涉及量子力学计算的项目。取代查耳酮的激发态分子的电子性质作为潜在的非线性光学材料和抗氧化剂的作用是令人感兴趣的。该项目涉及在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