Water confined within cement paste significantly influences the material's physical and
chemical behaviors. Using quenched solid density functional theory (QSDFT), we …

The properties of water are vastly affected by its local environment or in other words the
system in which water is present. There are many systems in which water is confined in …

Theoretical modeling of water adsorption in micro-and mesoporous materials remains a
challenging problem for physical chemistry and chemical engineering despite its great …

In this paper, the non-local density functional theory is used in combination with SAFT-VR, to
investigate the pore pressure behaviour of water confined in various nanopores. Due to the …

The problem of the influence of surface heterogeneity of solid surfaces on thermodynamic
properties of fluid-solid systems has been the subject of intensive research for a long time [1 …

ABSTRACT A new density functional for the study of associating inhomogeneous fluids
based on Wertheim's first-order thermodynamic perturbation theory is presented and …

In this work, we apply the perturbed-chain statistical associating fluid theory (PC-SAFT)
based classical density functional theory to investigate the thermodynamics and structures of …

A free-energy functional is presented to explicitly take into account pair correlations between
molecules in inhomogeneous fluids. The framework of classical density functional theory …

Classical density functional theory (DFT) is applied to study the vapor-liquid interface of
associating fluids. Our classical DFT implementation uses a Helmholtz free energy …

In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We
model a water molecule as a couple of oppositely charged sites. The negatively charged …