Related papers: Closure to the PRISM equation derived from nonline…
Polymer reference interaction site model (PRISM) theory, a descendent of Ornstein-Zernike liquid state theory, is a powerful tool to predict the structure and thermodynamics of equilibrium polymer systems, but its accuracy and applicability…
We present an application of Wertheim's Thermodynamic Perturbation Theory (TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones monomers. We use both the Reference Hyper-Netted-Chain (RHNC) and Mean Spherical…
We use the thread model for linear chains of interacting monomers, and the ``polymer reference interaction site model'' (PRISM) formalism to determine the monomer-monomer pair correlation function $h_{mm}(r)$ for dilute and semi-dilute…
A nonlinear response theory is developed and applied to electrostatic interactions between spherical macroions, screened by surrounding microions, in charge-stabilized colloidal suspensions. The theory describes leading-order nonlinear…
A relationship between the measurable monomer-monomer structure factor, and the centre-of-mass (CM) structure factor of dilute or semi-dilute polymer solutions is derived from Ornstein-Zernike relations within the ``polymer reference…
The Ornstein-Zernike equation is a powerful tool in liquid state theory for predicting structural and thermodynamic properties of fluids. Combined with a suitable closure, it has been shown to reproduce e.g. the static structure factor,…
The mean spherical approximation (MSA) can be solved semi-analytically for the Gaussian core model (GCM) and yields - rather surprisingly - exactly the same expressions for the energy and the virial equations. Taking advantage of this…
We study the closure problem for continuum balance equations that model mesoscale dynamics of large ODE systems. The underlying microscale model consists of classical Newton equations of particle dynamics. As a mesoscale model we use the…
The theory of nonlinear response for Markov processes obeying a master equation is formulated in terms of time-dependent perturbation theory for the Green's functions and general expressions for the response functions up to third order in…
We study a fluid-fluid phase transition of the explicit solvent model represented as a mixture of the restricted primitive model (RPM) of ionic fluid and neutral hard spherocylinders (HSC). To this end, we combine two theoretical…
In the framework of the polymer reference interaction site model (PRISM) extended to incorporate the centers of mass (CM) of the groups of monomers constitutive of the macromolecules as auxiliary sites, a general relationship between the…
We discuss structural and thermodynamical properties of Baxter's adhesive hard sphere model within a class of closures which includes the Percus-Yevick (PY) one. The common feature of all these closures is to have a direct correlation…
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…
A decade ago, a macroscopic theory for closure relations has been proposed for systems out of Onsager's region. This theory is referred to as the "Thermodynamic Field Theory" (TFT). The aim of the work was to determine the nonlinear…
We consider viscous, heat conducting mixtures of molecularly miscible chemical species forming a fluid in which the constituents can undergo chemical reactions. Assuming a common temperature for all components, we derive a closed system of…
The two-body interaction in dilute solutions of polymer chains in good solvents can be modeled by means of effective bounded potentials, the simplest of which being that of penetrable spheres (PSs). In this paper we construct two simple…
We study theoretically the non-linear response properties of glass formers. We establish several general results which, together with the assumption of Time-Temperature Superposition, lead to a relation between the non-linear response and…
The paper introduces a general framework for derivation of continuum equations governing meso-scale dynamics of large particle systems. The balance equations for spatial averages such as density, linear momentum, and energy were previously…
In this paper we extend the familiar continuum electrostatic model with a perturbation to the usual macroscopic boundary condition. The perturbation is based on the mean spherical approximation (MSA), to derive a multiscale hydration-shell…
A polymer-chain network is a collection of interconnected polymer-chains, made themselves of the repetition of a single pattern called a monomer. Our first main result establishes that, for a class of models for polymer-chain networks, the…