Adsorption of Fluid Mixtures in Micropores: Simulation and Experiment

吸附作为一种分离和提纯气体和液体混合物的化学工程单元，正在全世界范围内发展。除了将空气分离成组分并从空气和水流中去除污染物外，吸附还被考虑用于许多新的应用，包括从生物反应器产品流中分离蛋白质，从化石燃料燃烧中回收二氧化碳，从海水中回收铀，甲烷储存，以及用于电子工业的水和原材料的超净化。目前，使用大规范蒙特卡罗分子模拟和分子动力学进行分子模拟的研究正在为吸附物理提供新的见解。这些基础性研究的结果为发展取代经典热力学方法的新理论提供了坚实的基础。这项研究的目的是通过发展一种能够预测流体混合物中优先吸附的分子理论来弥合吸附理论和实践之间的差距。将测量单一气体及其二元混合物的吸附等温线，以及单一气体的等量吸附热。收集的四个二元体系的实验数据将用来检验从单组分等温线和吸附热预测混合气体吸附平衡的理论。

Adsorption is under development worldwide as a chemical- engineering unit operation for the separation and purification of gaseous and liquid mixtures. In addition to separation of air into its components and removal of pollutants from air and water streams, adsorption is being considered for a host of new applications, including separation of proteins from bioreactor product streams, recovery of carbon dioxide from combustion of fossil fuels, recovery of uranium from sea water, methane storage, and ultrapurification of water and raw materials for the electronics industry. Current research using molecular simulation by grand canonical Monte Carlo and molecular dynamics is providing new insights into the physics of adsorption. Results from these fundamental investigations provide a solid foundation for the development of new theories to replace the classical thermodynamic methods. The objective of this research is to bridge the gap between adsorption theory and practice by developing a molecular theory capable of predicting preferential adsorption from fluid mixtures. Adsorption isotherms of single gases and their binary mixtures, and isosteric heats of adsorption of single gases, will be measured. Experimental data collected for four binary systems will serve to test theories for predicting mixed-gas adsorption equilibria from single component isotherms and heats of adsorption.