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We introduce a mesoscopic model of dynamic Tetra-PEG hydrogel networks based on a hybrid Dissipative Particle Dynamics/Monte Carlo (DPD/MC) approach. Polymer chains are described by Finite Extensible Nonlinear Elastic (FENE) potential,…
We investigate the thermal and structural properties of knotted diblock copolymer rings using a coarse-grained lattice model in an implicit solvent. The system is studied by means of the Wang--Landau Monte Carlo algorithm, allowing us to…
Recently the scaling function of the dilute non-contractible self-avoiding 2D polymer loop on a cylinder was related to the Painleve III transcendent. Using the perturbation theory, the thermidynamic Bethe ansatz and numerical calculations…
Ion-conducting glasses and polymer systems show several characteristic peculiarities in their composition-dependent diffusion properties and in their dynamic response. First we give a brief review of the current understanding of the ion…
We have developed a technique to accelerate the acquisition of effectively uncorrelated configurations for off-lattice models of dense polymer melts which makes use of both parallel tempering and large scale Monte Carlo moves. The method is…
We have mapped the physics of a system of semi-flexible inextensible polymers onto a complex Ginzburg-Landau field theory using techniques of functional integration. It is shown in the limit of low number density of monomers in a melt of…
A novel approach to heteropolymer design is proposed. It is based on the criterion by Kurosky and Deutsch, with which the probability of a target conformation in a conformation space is maximized at low but finite temperature. The key…
We investigate both ensemble and time-averaged mean-squared displacements of particles in a polydisperse granular system in a homogeneous cooling state. The system contains an arbitrary number of species of different sizes and masses. The…
We describe a simulation method for the accurate study of the equilibrium freezing properties of polydisperse fluids under the experimentally relevant condition of fixed polydispersity. The approach is based on the phase switch Monte Carlo…
Using a transfer matrix technique, we calculate the entropy of polydisperse chains placed on a one-dimensional lattice, as a function of the density of internal and endpoint monomers. The polydispersivity is determined considering different…
Mean field replica theory is employed to analyze the freezing transition of random heteropolymers comprised of an arbitrary number ($q$) of types of monomers. Our formalism assumes that interactions are short range and heterogeneity comes…
The physical chemistry of liquid-liquid phase separation (LLPS) of polymer solutions bears directly on the assembly of biologically functional droplet-like bodies from proteins and nucleic acids. These biomolecular condensates include…
We describe a linear homopolymer using a Grand Canonical ensemble formalism, a statistical representation that is very convenient for formal manipulations. We investigate the properties of a system where only next neighbor interactions and…
We recently found that the energy contribution to the linear elasticity of polymer gels in the as-prepared state can be a significant negative value; the shear modulus is not proportional to the absolute temperature [Y. Yoshikawa et al.,…
The paper studies constitutive modelling of Korteweg fluids. Thermodynamic consistency, i.e. compatibility with entropy balance law, is achieved using Liu's method of multipliers. Appropriate constitutive assumptions facilitated inclusion…
Discrete mesoscale network models, in which explicitly modeled polymer chains are replaced by implicit pairwise potentials, are capable of predicting the macroscale mechanical response of polymeric materials such as elastomers and gels,…
The change of the structure of concentrated colloidal suspensions upon addition of non-adsorbing polymer is studied within a two-component, Ornstein-Zernicke based liquid state approach. The polymers' conformational degrees of freedom are…
We employ the recently introduced generalized microcanonical inflection point method for the statistical analysis of phase transitions in flexible and semiflexible polymers and study the impact of the bending stiffness upon the character…
Vapor pressures were measured for the system chloroform/polyethylene oxide (peo, weight average molar mass = 1000 kg/mol) at 25 degrees centigrade as a function of the weight fraction w of the polymer by means of a combination of head space…
A mathematical model to describe the emulsion polymerization kinetics of co- and ter-polymerizations is developed. The model is based on the classical Smith-Ewart (SE) equations, within the pseudo-homopolymerization approach, with…