Thin films of van der Waals fluid: A density functional approach
نویسنده
چکیده
We present a theoretical study of wetting phenomena and interactions between liquid–vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid and between the fluid and substrate. For the latter, we consider two models – hard wall and soft wall approximations – differing by the role of steric effects and leading to a qualitatively different character of phase transitions. We compute numerically the disjoining and conjoining potentials (which are important dynamically for spreading, spinodal dewetting, and coarsening in thin films, as well as resolution of interfacial singularities), and loci of intermediate and complete wetting transitions as functions of the Hamaker constant and temperature. We find that taking into account short-range interactions is essential for the description of wetting transitions in the soft wall limit. We derive an analytical form of the disjoining potential and analyze it in the context of the complete, frustrated and partial wetting.
منابع مشابه
Thin films of van der Waals fluid: From interface interactions to wetting transitions
We present a theoretical study of wetting phenomena and interactions between liquid–vapor interfaces based on the local density functional theory. The focus is mostly on the impact of longrange van der Waals interactions both within the fluid and between the fluid and substrate. For the latter, we consider two models – hard wall and soft wall approximations – differing by the role of steric eff...
متن کاملVolumetric properties of high temperature, high pressure supercritical fluids from improved van der Waals equation of state
In the present work, a modified equation of state has been presented for the calculation of volumetric properties of supercritical fluids. The equation of state is van der Waals basis with temperature and density-dependent parameters. This equation of state has been applied for predicting the volumetric properties of fluids. The densities of fluids were calculated from the new equation of state...
متن کاملThermal fluctuations of thin liquid films
A surprising lowering of the surface energy of liquid surfaces was recently found in x-ray scattering experiments which enhances thermal fluctuations of fluid interfaces at microscopic scales and calls for a re-examination of small-scale interfacial processes. This reduction was predicted for microscopic undulations below a few nm by density functional theory taking into account the long-range ...
متن کاملHighly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study
The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...
متن کاملThermodynamics and Kinetics of Spiro-Heterocycle Formation Mechanism: Computational Study
Reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (Z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (DFT) at B3LYP basis theory. The three-...
متن کامل