화학공학소재연구정보센터
Journal of Chemical Physics, Vol.105, No.3, 1101-1112, 1996
Correlation-Functions of Hard-Sphere Fluids Adsorbed in Porous-Media
We report Monte Carlo (MC) simulations for the pair correlation functions of a hard sphere fluid in a hard sphere matrix. In particular, we evaluate the blocking function h(b)(r) which is that part of the fluid pair correlation function which accounts for the correlation between fluid particles mediated through at least one matrix particle. The results are compared with integral equation theory. A scheme for determining the bridge functions is presented which predicts excellent agreement of the pair structure with MC results.