Related papers: Integral equation study of soft-repulsive dimeric …
Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and…
The diffuse-interface model (DIM) is a tool for studying interfacial dynamics. In particular, it is used for modeling contact lines, i.e., curves where a liquid, gas, and solid are in simultaneous contact. As well as all other models of…
We discuss the reliability of integral-equation methods based on several commonly used closure relations in determining the phase diagram of coarse-grained models of soft-matter systems characterized by mutually interacting soft and…
In this paper we present a simulation study of water-like anomalies in core-softened system introduced in our previous publications. We investigate the anomalous regions for a system with the same functional form of the potential but with…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
Repulsively interacting particles in a periodic potential can form bound composite objects, whose dissociation is suppressed by a band gap. Nearly pure samples of such repulsively bound pairs of cold atoms -- "dimers" -- have recently been…
The relation between liquid-liquid phase transitions and waterlike density anomalies in core-softened potentials of fluids was investigated in an exactly solvable one dimensional lattice model and a in a three dimensional fluid with…
The three-dimensional Gaussian core model (GCM) for soft-matter systems has repulsive interparticle interaction potential $\phi (r) = \varepsilon\, {\rm exp}\left[ -(r/\sigma)^{2} \right]$, with $r$ the distance between a pair of atoms, and…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. The phase diagram is obtained using free-energy calculations. At low temperatures, we observe…
We perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well…
We investigate a lattice-fluid model of water, defined on a 3-dimensional body-centered cubic lattice. Model molecules possess a tetrahedral symmetry, with four equivalent bonding arms. The model is similar to the one proposed by Roberts…
We show that the existence of the water-like anomalies in kinetic coefficients in the core-softened systems depends on the trajectory in $\rho-T$ plane along which the kinetic coefficients are calculated. In particular, it is shown that the…
Based on the thermodynamic perturbation theory (TPT) and the Random phase approximation (RPA), we present a statistical theory of solutions of electrically neutral soft molecules, every of which is modelled as a set of sites that interact…
Effective pair interactions with a soft-repulsive component are a well-known feature of polymer solutions and colloidal suspensions, but they also provide a key to interpret the high-pressure behaviour of simple elements. We have computed…
A key challenge for soft materials design and coarse-graining simulations is determining interaction potentials between components that give rise to desired condensed-phase structures. In theory, the Ornstein-Zernike equation provides an…
We establish the equivalence of a recently introduced discrete model of the hydrophobic interaction, as well as its extension to continuous state variables, with the Ising model in a magnetic field with temperature-dependent strength. In…
The integral equations for the correlation functions of an inhomogeneous fluid mixture are derived using a functional Taylor expansion of the free energy around an inhomogeneous equilibrium distribution. The system of equations is closed by…
We have studied the structure and thermodynamic properties of isotropic three-dimensional core-softened fluid by using the second-order Ornstein-Zernike integral equations completed by the hypernetted chain and Percus-Yevick closures. The…
We apply a phenomenological theory of polar liquids to calculate the interaction energy between two plane surfaces at nm-distances. We show that depending on the properties of the surface-liquid interfaces, the interacting surfaces induce…
This work addresses research questions arising from the application of geometrically exact beam theory in the context of fluid-structure interaction (FSI). Geometrically exact beam theory has proven to be a computationally efficient way to…