Density profiles and solvation forces for a Yukawa fluid in a slit pore.

Journal article

The effect of varying wall-particle and particle-particle interactions on the density profiles near a single wall and the solvation forces between two walls immersed in a fluid of particles is investigated by grand canonical Monte Carlo simulations. Attractive and repulsive particle-particle and particle-wall interactions are modeled by a versatile hard-core Yukawa form. These simulation results are compared to theoretical calculations using the hypernetted chain integral equation technique, as well as with fundamental measure density functional theory (DFT), where particle-particle interactions are either treated as a first order perturbation using the radial distribution function or else with a DFT based on the direct-correlation function. All three theoretical approaches reproduce the main trends fairly well, but exhibit inconsistent accuracy, particularly for attractive particle-particle interactions. We show that the wall-particle and particle-particle attractions can couple together to induce a nonlinear enhancement of the adsorption and a related "repulsion through attraction" effect for the effective wall-wall forces. We also investigate the phenomenon of bridging, where an attractive wall-particle interaction induces strongly attractive solvation forces.

Authors: Karanikas, S; Dzubiella, J; Moncho-Jordá, A; Louis, A

• Publication status: Published
• Journal: Journal of chemical physics
• Volume: 128
• Issue: 20
• Pages: 204704
• Publication date: 2008-05-01
• DOI: 10.1063/1.2921134
• EISSN: 1089-7690
• ISSN: 0021-9606
• Language: English