Related papers: Correlation function structure in square-gradient …
Liquids displaying strong virial-potential energy correlations conform to an approximate density scaling of their structural and dynamical observables. This scaling property does not extend to the entire phase diagram, in general. The…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We study fluid-structure interactions (FSIs) in a long and shallow microchannel, conveying a non-Newtonian fluid, at steady state. The microchannel has a linearly elastic and compliant top wall, while its three other walls are rigid. The…
The exact statistical-mechanical solution for the equilibrium properties, both thermodynamic and structural, of one-dimensional fluids of particles interacting via the triangle-well and the ramp potentials is worked out. In contrast to…
This work presents a rigorous statistical mechanical theory of solvation free energies, specifically useful for describing the long-range nature of ions in an electrolyte solution. The theory avoids common issues with field theories by…
The direct correlation function of a fluid mixture of parallel hard cubes is obtained by using Rosenfeld's fundamental measure approximation. This approximation is thermodynamically consistent (compressibility and virial equations of state…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
The structural properties of fluids whose molecules interact via potentials with a hard-core plus n piece-wise constant sections of different widths and heights are derived using a (semi-analytical) rational-function approximation method.…
The properties of a hard-sphere fluid in contact with hard spherical and cylindrical walls are studied. Rosenfeld's density functional theory (DFT) is applied to determine the density profile and surface tension $\gamma$ for wide ranges of…
We derive an analytical expression for a novel large-scale structure observable: the line correlation function. The line correlation function, which is constructed from the three-point correlation function of the phase of the density field,…
The structural properties of square-shoulder fluids are derived from the use of the rational function approximation method. The computation of both the radial distribution function and the static structure factor involves mostly analytical…
We investigate liquid layers adsorbed at spherical and corrugated cylindrical substrates. The effective Hamiltonians for the liquid-gas interfaces fluctuating in the presence of such curved substrates are derived via the mean-field density…
We present a theoretical framework to investigate the microscopic structure of concentrated hard-sphere colloidal suspensions under strong shear flows by fully taking into account the boundary-layer structure of convective diffusion. We…
Multi-component fluid flow simulations in multi-scale porous structures often involve regions that are under-resolved at practical computational resolutions. Accurately capturing the contributions from these unresolved regions is critical.…
Molecular dynamics simulation and recent theory are used to examine density correlations in semidilute solutions of highly charged, intrinsically flexible and hydrophilic polyelectrolytes in low salt. Quantitative comparison with no…
We report three-dimensional particle mechanics static calculations that predict the microstructure evolution during die-compaction of elastic spherical particles up to relative densities close to one. We employ a nonlocal contact…
The relationship between the microstructure of a porous medium and the observed flow distribution is still a puzzle. We resolve it with an analytical model, where the local correlations between adjacent pores, which determine the…
A recent mode coupling theory of higher-order correlation functions is tested on a simple hard-sphere fluid system at intermediate densities. Multi-point and multi-time correlation functions of the densities of conserved variables are…
We perform a study of the interfacial properties of a model suspension of hard sphere colloids with diameter $\sigma_c$ and non-adsorbing ideal polymer coils with diameter $\sigma_p$. For the mixture in contact with a planar hard wall, we…