Density functional study of pressure profile for hard-sphere fluids confined in a nano-cavity

To gain a deeper understanding and to master the mechanical properties of classical fluids confined in nano-geometry, the pressure tensor applicable to confined fluids is derived by taking into account more correlation among the particles. First, based on classical statistical theory, the expression for the pressure tensor is calculated by expanding the stress tensor and considering further the correlation effect among the particles. Our numerical result is compared with that of molecular dynamics simulation and the agreement between them is quite good. Then, the dependence of the bulk density and the dimension of the cavity on the pressure profile is computed and studied. The curvature dependence of contact pressure and net pressure on the cavity wall is also studied. Finally, the solid–fluid interfacial tension is calculated and compared with Monte Carlo results. The results derived in this work indicate the importance and necessity of correlation among particles in the prediction of the mechanical properties of confined fluids