Engineering Research Equipment Grant: Computer Cluster Upgrade for Solution Thermodynamics and Materials Inter- facial Studies

提供了一笔设备赠款，用于升级康奈尔大学化学工程学院的计算机设施。VAX-Cluster将对热力学、材料加工、流体力学、生化工程和催化等领域的研究项目产生重大影响。拟议设备的可用性对下列三个项目将特别重要，它们可能是新系统的最大用户。在热力学和流体表面性质方面，理论研究涉及利用微扰和平均场理论以及计算机模拟建立新的流体状态方程，这将使从分子水平处理计算固体和流体性质成为可能。在材料加工领域，正在进行快速冷却界面的非平衡模拟，以研究例如激光加热产生的动态固体/熔体界面的热力学、结构和动力学。在流体力学领域，人们正在研究悬浮液通过分支管道的流动，其中颗粒的大小与通道的大小相当。在热力学领域，模拟被用于研究没有实验数据的新现象，例如，在研究成核和小液滴方面。第一个研究表明，在孔隙中自发相分离和毛细管临界点的存在不同于散装流体。在材料加工领域，模拟提供了对快速移动的固体/液体界面的详细运动和特性的基本理解，这在其他地方是不可用的。理论上可以得到速度-温度-时间分布，但在实验上，瞬时温度几乎是无法得到的。通过模拟也可以深入了解界面处掺杂物偏析系数增加的原因，尽管通过当前的理论或实验很难获得。在流体力学领域，考虑粒子有限尺寸的新模型正在发展，传统理论的渐近近似不再有效，粒子与壁面之间的流体动力相互作用变得重要。表面性质的热力学研究适用于许多净化和分离过程，包括从天然气中去除不需要的二氧化碳和硫化氢，以及碳氢化合物（包括二甲苯和芳烃）的分离。孔隙的研究适用于致密砂岩毛管渗透率的研究。其他项目适用于表面活性剂的行为。材料加工研究广泛适用于激光退火、激光上光和离子注入等快速凝固技术。流体力学研究是过滤和色谱等广泛技术的原型。正在研究的一个应用是微循环中的细胞运动。这些研究还可以为新的分离工艺的设计提供见解，例如提高石油采收率。建议在1987财政年度提供50,000美元的支助，以部分支持VAX-Cluster系统。

An equipment grant is provided to upgrade the computer facility within the School of Chemical Engineering at Cornell University. The VAX-Cluster will have a significant effect on research projects in the areas of thermodynamics, materials processing, fluid mechanics, biochemical engineering and catalysis. The availability of the proposed equipment will be particularly significant for the following three projects, which are likely to be the heaviest users of the new system. In the area of thermodynamics and surface properties of fluids, theoretical studies are concerned with the development of new equations of state for fluids using perturbation and mean-field theories and computer simulations which will enable the calculation of solid and fluid properties from a molecular-level treatment. In the area of materials processing, non-equilibrium simulations of rapidly cooled interfaces are being performed to study the thermodynamics, structure and kinetics of the dynamic solid/melt interface produced by laser heating, for example. In the area of fluid mechanic, studies are being made of the flow of suspensions through branched conduits where the size of the particles is comparable to that of the channel. In the area of thermodynamics, the simulations are being used to investigate new phenomena for which no experimental data exist, for example, in the study of nucleation and small drops. The first study showing spontaneous phase separation in a pore and the existence of a capillary critical point different from that of a bulk fluid is now available. In the area of materials processing, the simulations provide fundamental understanding of the detailed motion and properties of rapidly moving solid/liquid interfaces not available elsewhere. The velocity temperature time profile can be produced theoretically, whereas experimentally, the instantaneous temperature is virtually inaccessible. Insight into the reasons for increased dopant segregation coefficients at the interface is also possible through simulation, though much less readily available through current theories or experiment. In the area of fluid mechanics, novel models accounting for the finite size of the particles are being developed where the asymptotic approximations of traditional theories are no longer valid and the hydrodynamic interactions between the particles and the wall become important. Thermodynamic studies of surface properties are applicable to many purification and separation processes including the removal of unwanted carbon dioxide and hydrogen sulfide from natural gases, and separations for hydrocarbons including xylenes and aromatics. The studies of pores are applicable to capillary permeability in tight sands. Other projects are applicable to surfactant behavior. The materials processing studies are applicable to a wide range of rapid solidification techniques including laser annealing, laser glazing and ion implantation. The fluid mechanics studies are a prototype for a broad range of techniques such as filtration and chromatography. One application under study is that of cell motion in microcirculation. The studies can also provide insight in the design of new separation processes, e.g. enhanced oil recovery. Support is recommended at the level of $50,000 in FY 1987 for partial support of a VAX-Cluster System.