Related papers: Statistical Theory of Associating Polymer Solution…
We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…
Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method…
Isotropic pairwise interactions that promote the self assembly of complex particle morphologies have been discovered by inverse design strategies derived from the molecular coarse-graining literature. While such approaches provide an avenue…
Polymer chains decorated with a fraction of monomers capable of forming reversible bonds form transient polymer networks that are important in soft and biological systems. If chains are flexible and the attractive monomers are all of the…
Complex morphologies and microstructures that emerge during materials growth and solidification are often determined by both equilibrium and kinetic properties of the interface and their crystalline anisotropies. However limited knowledge…
The electromechanical response of polymeric soft matter to applied electric fields is of fundamental scientific interest as well as relevant to technologies for sensing and actuation. Several existing theoretical and numerical approaches…
Thermoresponsive polymers hold both fundamental and technological importance, but the essential physics driving their intriguing behavior is not wholly understood. We introduce a lattice framework that incorporates elements of Flory-Huggins…
The tight binding model is a minimalistic electronic structure model for predicting properties of materials and molecules. For insulators at zero Fermi-temperature we show that the potential energy surface of this model can be decomposed…
Dispersions of immiscible liquids, such as emulsions and polymer blends, are at the core of many industrial applications which makes the understanding of their properties (morphology, stability, etc.) of great interest. A wide range of…
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 have connected the dynamic fragility, namely the rapidity of the relaxation time increase upon temperature reduction, to the excess entropy and heat capacity of a large number of glass-forming polymers. The connection was obtained in a…
The Self-Consistent Field theory of brushes of neutral water-soluble polymers described by two-state models is formulated in terms of the effective Flory interaction parameter $\chi_{eff}(T,\phi)$ that depends on both temperature, T and the…
We investigate numerically using the bond--fluctuation model the adsorption of a random AB--copolymer at the interface between two solvents. From our results we infer several scaling relations: the radius of gyration of the copolymer in the…
In the paper we investigate statistical and topological properties of fractional Brownian polymer chains, equipped with the short-range volume interactions. The attention is paid to statistical properties of collapsed conformations with the…
We demonstrate the accuracy of the hypernetted chain closure and of the mean-field approximation for the calculation of the fluid-state properties of systems interacting by means of bounded and positive-definite pair potentials with…
We study the thermodynamic properties of a semiflexible polymer confined inside strips of widths L<=9 defined on a square lattice. The polymer is modeled as a self-avoiding walk and a short range interaction between the monomers and the…
When a fluid is subject to an external field, as is the case near an interface or under spatial confinement, then the density becomes spatially inhomogeneous. Although the one-body density provides much useful information, a higher level of…
The formation of interface from an initial sharp interface in polydisperse A/B blends is studied using the external potential dynamic method. The present model is a nonlocal coupling model as we take into account the correlation between…
A density functional theory of two-dimensional freezing is presented for a soft interaction potential that scales as inverse cube of particle distance. This repulsive potential between parallel, induced dipoles is realized for paramagnetic…
We review various simple analytical theories for homopolymers within a unified framework. The common guideline of our approach is the Flory theory, and its various avatars, with the attempt of being reasonably self-contained. We expect this…