Liquid drops on a surface: using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling.

Liquid drops on a surface: using density functional theory to calculate the binding potential and drop pro les and comparing with results from mesoscopic modelling

Density and Polarization Profiles of Dipolar Hard Ellipsoids Confined between Hard Walls: A Density Functional Theory Approach

The density and polarization profiles of the dipolar hard ellipsoids confined between hard walls are studied using the density functional theory (DFT). The Hyper-Netted Chain (HNC) approximation is used to write excess grand potential of the system with respect to the bulk value. The number density is expanded up to zero and first order in polarization to find the results. For the zero order in...

A First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery

First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...

محاسبه فشارو کشش سطحی در مرز مشترک جامد- مایع با استفاده از روش تابعی تارازونا

  The weighted density functional theory proposed by Tarazona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this resarch we study a har...

Surface Tension Prediction of n-Alkanes by a Modified Peng-Robinson Equation of State Using the Density Functional Theory

Through this study, the ability of a modified Peng-Robinson (MPR) equation of state in predicting the surface tension of n-alkanes based on the density functional theory approach was investigated and compared with other studies. The interfacial layer thickness and the density profile were calculated simultaneously at different temperatures from triple point to near critical point using the modi...