Related papers: Thermodynamic perturbation theory for self-assembl…
We study the phase diagram of a binary mixture of patchy particles which has been designed to form a reversible gel. For this we perform Monte Carlo and molecular dynamics simulations to investigate the thermodynamics of such a system and…
An approximation within Wertheim's second order perturbation theory is proposed which allows for the development of a general solution for pure component fluids with an arbitrary number and functionality of association sites. The solution…
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 thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
We calculate the network fluid regime and phase diagrams of binary mixtures of patchy colloids, using Wertheim's first order perturbation theory and a generalization of Flory-Stockmayer's theory of polymerization. The colloids are modelled…
A simple model for functionalized disordered porous media is proposed and the effects of confinement on self-association, percolation and phase behavior of a fluid of patchy particles are studied. The media is formed by a randomly…
We report theoretical and numerical evaluations of the phase diagram for a model of patchy particles. Specifically we study hard-spheres whose surface is decorated by a small number f of identical sites ("sticky spots'') interacting via a…
Using the framework of Wertheim's thermodynamic perturbation theory we develop the first density functional theory which accounts for intramolecular association in chain molecules. To test the theory new Monte Carlo simulations are…
We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have…
We study the interplay between phase separation and self-assembly in chains, rings and branched structures in a model of particles with dissimilar patches. We extend Wertheim's first order perturbation theory to include the effects of ring…
We report on self-assemblies formed from spherical patchy particles interacting by a long-range attraction through a patch region in a two-dimensional system. We performed Monte Carlo simulations to find stable structures in a system with…
Equilibrium gels of colloidal particles can be realized through the introduction of a second species, a linker that mediates the bonds between the colloids. A gel forming binary mixture whose linkers can self-assemble into linear chains…
In this work we develop a new classical perturbation theory for water which incorporates the transition to tetrahedral symmetry in both the dispersion and hydrogen bonding contributions to the free energy. This transition is calculated…
We study a simplified model of monoclonal antibodies confined in a patchy random porous medium. Antibodies are represented as Y-shaped particles composed of seven tangential hard spheres with attractive patches on the terminal beads, while…
We develop a new theory for associating fluids with multiple association sites. The theory accounts for small bond angle effects such as steric hindrance, ring formation and double bonding. The theory is validated against monte carlo…
We study the depletion-induced self-assembly of indented colloids. Using state-of-the-art Monte Carlo simulation techniques that treat the depletant particles explicitly, we demonstrate that colloids assemble by a lock-and-key mechanism,…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
Various approaches are reviewed that use scaled particle theories to describe dumbbell fluids made of tangent or overlapped hard spheres. Expressions encountered in the literature are written in a form similar to that presented in the…
We study a series of $N\!=\!1$ supersymmetric integrable particle theories in $d=1+1$ dimensions. These theories are represented as integrable perturbations of specific $N\!=\!1$ superconformal field theories. Starting from the conjectured…
Patchy colloids with highly directional interactions are ideal building blocks to control the local arrangements resulting from their spontaneous self-organization. Here we propose their use, combined with substrates and nonequilibrium…