Studies in the Molecular Thermodynamics of Adsorption Equilibrium

这一建议涉及的分子理论， 流体和流体混合物与固体表面的相互作用。 重点是理解宏观行为， 流体分子之间的微观相互作用 和固体表面的分子; 流体分子之间的相互作用， 表面的存在，也将被检查。 的程序 提出了一种新的计算机模拟方法。 理论 研究将补充计算机模拟， 统计力学的技术。 该办法 扩展到吸附溶液，非球形分子， 多相吸附剂 还建议审查 从超临界溶剂中吸附非挥发性溶质。 这种类型的研究将对所有人产生长期影响。 涉及固体/流体界面的过程，如分离 涉及吸附的过程;这种过程的技术影响 随着未来计算机的每一次进步， 技术. 该建议涉及分子生物学的发展， 流体和流体混合物的吸附平衡理论 在固体表面。 重点是理解宏观 微观相互作用的细节 吸附物分子和固体表面之间，和 在吸附物分子之间。 Monte的一个程序 采用一种新的等压方法进行了计算机模拟， 提出了 这种方法比以前的方法有许多优点。 方法，包括研究湿润现象的能力。 应用将包括润湿现象的研究，选择性 从蒸气和液体混合物中的吸附，以及 具有各向异性分子间力的系统。 理论 研究将补充模拟，采用技术 从统计力学。 密度的提高 引力影响的泛函理论处理 还将寻求流体-固体界面的结构。 该方法将扩展到吸附溶液， 非球形分子和非均相吸附剂。 是 还建议考虑非挥发性溶质从 超临界溶剂 这种类型的研究将有一个长期的- 术语对涉及固体/流体界面的所有过程的影响， 例如涉及吸附分离过程; 这些工作的技术影响将随着每一个 计算机技术的未来发展。

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.