CENTRO DE INVESTIGACION Y DESARROLLO EN CIENCIAS APLICADAS "DR. JORGE J. RONCO"
Unidad Ejecutora - UE
On the computation of fundamental measure theory in pores with cylindrical symmetry
NÉSTOR J. MARIANI; CLARISA MOCCIARO; MARÍA A. CAMPESI; GUILLERMO F. BARRETO
JOURNAL OF CHEMICAL PHYSICS
AMER INST PHYSICS
Lugar: Melville, New York ; Año: 2010 vol. 132 p. 1 - 1
Classical density functional theories usually separate the formulation of the excess Helmholtz freeenergy in hard-body and energetic contributions. Fundamental measure theories (FMTs) haveemerged as the preferred choice to account for the former contribution. The evaluation ofgeometrically weighted densities convolutions arisen in FMT for hard spheres in long cylindricalcavities is addressed in this paper. Previously, Malijevský (J. Chem. Phys. 126, 134710, 2007)reported expressions containing elliptic integrals for the kernels of the convolutions involving scalar and vectorial weights. Here, the set of kernels is extended to second and third order tensorial weights that introduce desirable dimensional crossover properties to the evaluation of the excess free energy. An alternative formulation for the convolutions, which greatly facilitates their computation, is also proposed. Integrals of the original kernels arise in this way and a set ofexpressions for them, again expressed in terms of elliptic integrals, is presented here. With the aimof providing a computationally simple framework to evaluate equilibrium density profile withcylindrical symmetry, a procedure based on direct minimization of the discretized grand potentialenergy, rather than employing the EulerLagrange equilibrium conditions, is discussed and used to identify differences between two FMT formulations, including or not second order tensorial kernels in very narrow cylindrical pores.