Gas Adsorption and Interfacial Tension with Classical Density Functional Theory

Density functional theory model of adsorption deformation.

Molecules adsorbed in pores cause elastic deformations of the solid matrix leading to either contraction or swelling of the material. Although experimental manifestation of adsorption-induced deformation in clays, coals, carbons, silicas, and other materials has been known for a long time, a rigorous theoretical description of this phenomenon is lacking. We report the nonlocal density functiona...

Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory

The present paper aims to investigate the role of open metal site metal-organic frameworks (MOFs) on hydrogen adsorptivity using periodic boundary condition (PBC) density functional theory (DFT). Hence, MIL-47-M (M = V and Fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. Four different chemical sites were identified in every cluster sect...

Interfacial tension of nonassociating pure substances and binary mixtures by density functional theory combined with Peng-Robinson equation of state.

We develop a density functional theory and investigate the interfacial tension of several pure substances N(2), CO(2), H(2)S, normal alkanes from C(1) to nC(10), and binary mixtures C(1)/C(3), C(1)/nC(5), C(1)/nC(7), C(1)/nC(10), CO(2)/nC(4), N(2)/nC(5), N(2)/nC(6), N(2)/nC(8), N(2)/nC(10), nC(6)/nC(7), nC(6)/nC(8), and nC(6)/nC(10). The theory is combined with the semiempirical Peng-Robinson e...

Classical Density Functional Theory of Ionic Liquids

Classical density functional theory for the prediction of the surface tension and interfacial properties of fluids mixtures of chain molecules within the SAFT-VR approach

The SAFT-VR DFT Helmholtz free energy functional developed by Gloor et al., [J. Chem. Phys. 121, 12740 (2004)] is revisited and generalised to treat mixtures. The functional, which is based on the statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) for homogeneous fluids, is constructed by partitioning the free energy density into a reference term (which i...