Studies in the Molecular Thermodynamics of Adsorption Equilibrium

这一建议涉及流体和流体混合物与固体表面相互作用的分子理论。重点是根据流体分子和固体表面分子之间的微观相互作用来理解宏观行为；在表面存在的情况下，流体分子本身之间相互作用的作用也将被研究。提出了一种采用新方法的计算机仿真程序。理论研究将补充采用统计力学技术的计算机模拟。该方法将扩展到吸附溶液，非球形分子和异质吸附剂。还建议研究超临界溶剂对非挥发性溶质的吸附。这种类型的研究将对涉及固体/流体界面的所有过程产生长期影响，例如涉及吸附的分离过程；这种工作的技术影响将随着计算机技术的每一次进步而继续增长。这一建议是关于流体和流体混合物在固体表面的吸附平衡的分子理论的发展。重点是根据吸附质分子与固体表面之间以及吸附质分子本身之间微观相互作用的细节来理解宏观行为。提出了一种新的等压方法的蒙特卡罗计算机模拟程序。与以前的方法相比，这种方法有许多优点，包括研究润湿现象的能力。应用将包括研究润湿现象，蒸汽和液体混合物的选择性吸附，以及在具有各向异性分子间力的系统中的吸附。理论研究将补充模拟，采用统计力学的技术。密度泛函理论在处理引力对流固界面结构影响方面的改进也将被寻求。该方法将扩展到吸附溶液，非球形分子和异质吸附剂。还建议研究超临界溶剂对非挥发性溶质的吸附。这种类型的研究将对涉及固体/流体界面的所有过程产生长期影响，例如涉及吸附的分离过程；这种工作的技术影响将随着计算机技术的每一次进步而继续增长。

This proposal is concerned with molecular theory of the interaction of fluids and fluid mixtures with solid surfaces. The focus is on understanding macroscopic behavior in terms of the microscopic interactions between the molecules of the fluid and the molecules of the solid surface; the role of the interactions between the fluid molecules themselves, in the presence of the surface, will also be examined. A program of computer simulation using a new method is proposed. Theoretical studies will complement the computer simulations employing techniques from statistical mechanics. The approach will be extended to adsorbed solutions, to nonspherical molecules, and to heterogeneous adsorbents. It is also proposed to look at adsorption of nonvolatile solutes from supercritical solvents. Research of this type will have a long-term impact on all processes involving solid/fluid interfaces, such as separation process involving adsorption; the technological impact of such work will continue to grow with each future advance in computer technology. This proposal is concerned with the development of the molecular theory of the adsorption equilibrium of fluids and fluid mixtures at solid surfaces. The focus is on understanding macroscopic behavior in terms of details of the microscopic interactions between the adsorbate molecules and the solid surface, and between the adsorbate molecules themselves. A program of Monte Carlo computer simulation using a new isobaric method is proposed. This method has a number of advantages over previous approaches, including the ability to study wetting phenomena. Applications will include study of wetting phenomena, selective adsorption from vapor and liquid mixtures, and adsorption in systems with anisotropic intermolecular forces. Theoretical studies will complement the simulations, employing techniques from statistical mechanics. Improvements in the density functional theory treatment of the influence of attractive forces upon the structure of fluid-solid interfaces will also be sought. The approach will be extended to adsorbed solutions, to nonspherical molecules, and to heterogeneous adsorbents. It is also proposed to look at adsorption of nonvolatile solutes from supercritical solvents. Research of this type will have a long- term impact on all processes involving solid/fluid interfaces, such as separation process involving adsorption; the technological impact of such work will continue to grow with each future advance in computer technology.