A High Performance Computer and Graphics Facility for Research in Molecular and Materials Modeling

研究者将购买3个Silicone图形计算机工作站和一个Avalon配置（由LANL开发）的24节点Alphastation集群（额定8 Gflops）。 这种硬件将使他们能够运行高性能的计算机图形和并行计算代码。 PI将在几个跨学科领域采用这种能力：流体的分子建模，流体-固体平衡的分子热力学，通过连续流模拟的多尺度分子，固体表面附近的流动反应，反应动力学和催化。 他们在分子和材料建模方面的研究有益于本科和研究生阶段的化学工程课程。

The investigators will purchase 3 Silicone graphics computer workstations and a 24-node Alphastation cluster (rated at 8 Gflops) in an Avalon configuration (developby by LANL). This hardware will allow them to run high-performance computer graphics and parallel computaiton codes. The PIs will employ that capability in several interdisciplinary areas: molecular modeling of fluids, molecular thermodynamics of fluid-solid equilibrium, multiscale molecular through continuum flow simulations, reactions in flows near solid surfaces, reaction kinetics, and catalysis. Their research in molecular and materials modeling is beneficial to the Chemical Engineering curricula at the undergraduate and graduate levels.