Libby B, Monson P A
Department of Chemical Engineering, University of Massachusetts, Amherst, Massachusetts 01003-9303, USA.
Langmuir. 2004 May 11;20(10):4289-94. doi: 10.1021/la036100a.
The mechanisms of adsorption and desorption in inkbottle-shaped pores are considered for lattice models using grand canonical mean field density functional theory and Monte Carlo simulation. We find that they depend significantly on the particular pore geometry, the nature of the fluid-solid interaction, and the temperature. We find two mechanisms for desorption. One mechanism involves the emptying of the main cavity even as the density of fluid in the necks remains high, a mechanism observed recently in studies of an off-lattice model of an inkbottle. The other is a simultaneous desorption from the entire pore space, behavior that is more closely related to the traditional picture of pore blocking in the inkbottle system.
利用巨正则平均场密度泛函理论和蒙特卡罗模拟，针对晶格模型研究了墨水瓶形孔中的吸附和解吸机制。我们发现，这些机制显著依赖于特定的孔几何形状、流固相互作用的性质以及温度。我们发现了两种解吸机制。一种机制是，即使颈部流体密度仍然很高，主腔也会排空，这种机制最近在墨水瓶非晶格模型的研究中被观察到。另一种是从整个孔隙空间同时解吸，这种行为与墨水瓶系统中传统的孔堵塞情况更为相关。
