Related papers: Closure to the PRISM equation derived from nonline…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
We study fluid structure and water-like anomalies of a system constituted by dimeric particles interacting via a purely repulsive core-softened potential by means of integral equation theories. In our model, dimers interact through a…
Integral equation theories (IETs) based on the Ornstein-Zernike (OZ) relation can be used as an analytical tool to predict structural and thermodynamic properties and phase behavior of fluids with low numerical cost. However, there are no…
Single-Molecule Magnets (SMMs) exhibit slow magnetic relaxation as a result of axial magnetic anisotropy inhibiting spin-phonon transitions. In order to establish a direct link between physical observables and the microscopic theory of…
We compare results from the Polyakov linear-sigma model (PLSM) in optimized perturbation theory (OPT) with the mean-field approximation (MFA). At finite temperatures and chemical potentials, the chiral condensates and the decofinement order…
We study numerically a lattice model of semiflexible homopolymers with nearest neighbor attraction and energetic preference for straight joints between bonded monomers. For this we use a new algorithm, the "Pruned-Enriched Rosenbluth…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
The statistical thermodynamics of binary mixtures of polyatomic species was developed on a generalization in the spirit of the lattice-gas model and the quasi-chemical approximation (QCA). The new theoretical framework is obtained by…
Structural and thermodynamic properties of multicomponent hard-sphere fluids at odd dimensions have recently been derived in the framework of the rational function approximation (RFA) [Rohrmann and Santos, Phys. Rev. E \textbf{83}, 011201…
The inter-molecular structure of semidilute polymer solutions is studied theoretically. The low density limit of a generalized Ornstein-Zernicke integral equation approach to polymeric liquids is considered. Scaling laws for the…
Understanding how molecular correlations give rise to mesoscale organization is central to the physics of complex fluids such as hydrogen-bonded mixtures. In this work, we develop a mesoscale bridge formalism that connects the site-site…
An approach to obtain the structural properties of additive binary hard-sphere mixtures is presented. Such an approach, which is a nontrivial generalization of the one recently used for monocomponent hard-sphere fluids [S. Pieprzyk, A. C.…
We study the boundedness and convergence to equilibrium of weak solutions to reaction-diffusion systems with nonlinear diffusion. The nonlinear diffusion is of porous medium type and the nonlinear reaction terms are assumed to grow…
Thermodynamic and structural properties of the tangent diatomic fluid are studied in the framework provided by the Reference Interaction Site Model (RISM) theory, coupled with a Modified Hypernetted Chain closure. The enforcement of the…
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
A simple "trick" is proposed, which allows to perform exactly the site-averaging procedure required when developing integral equation theories of interaction site models of macromolecular fluids. It shows that no approximation is involved…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
The hierarchical reference theory (HRT) and the self-consistent Ornstein-Zernike approximation (SCOZA) are two liquid state theories that both furnish a largely satisfactory description of the critical region as well as the phase…
Using the adiabatic connection, we formulate the free energy in terms of the correlation function of a fictitious system, $h_{\lambda}({\bf r},{\bf r}')$, where $\lambda$ determines the interaction strength. To obtain $h_{\lambda}({\bf…
We study the lower critical solution temperature (LCST) in thermoresponsive polymer solutions by means of a coarse grained single polymer chain simulation and a theoretical approach. The simulation model includes solvent explicitly and thus…