Related papers: Polymer collapse and crystallization in bond fluct…
We present a statistical model of a dilute polymer solution in good solvent in the presence of low-molecular weight cosolvent. We investigate the conformational changes of the polymer induced by a change of the cosolvent concentration and…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
The coil-globule transition of an isolated polymer has been well established to be a second-order phase transition described by a standard tricritical O(0) field theory. We provide compelling evidence from Monte Carlo simulations in four…
We address finite crystallization in two dimensions in the presence of a flat crystalline substrate. Particles interact through short-range two- and three-body potentials favoring local square-lattice arrangements. An additional interaction…
"Fluid polyamorphism" is the existence of different condensed amorphous states in a single-component fluid. It is either found or predicted, usually at extreme conditions, for a broad group of very different substances, including helium,…
The existence of a 'crossover region' in glass-forming liquids has long been considered as a general phenomenon that is as important as the glass transition. One potential origin for the crossover behavior is a liquid-to-liquid phase…
We consider three different continuum polymer models, that all depend on a tunable parameter r that determines the strength of the excluded-volume interactions. In the first model chains are obtained by concatenating hard spherocylinders of…
The quality of solvents of polymers is often described in terms of the Flory chi parameter typically assumed to depend only on the temperature, T. In certain polymer-solvent systems fitting the experimental data enforces the replacement of…
We report Monte Carlo simulations of the self-assembly of supramolecular polymers based on a model of patchy particles. We find a first-order phase transition, characterized by hysteresis and nucleation, toward a solid bundle of polymers,…
Configurational fluctuations of conducting polymers in solution can bring into proximity monomers which are distant from each other along the backbone. Electrons can hop between these monomers across the "bridges" so formed. We show how…
We present an exactly solvable non-linear elastic model of a volume collapse transition in an isotropic solid. Integrity of the lattice through the transition leads to an infinite-range density-density interaction, which drives classical…
The p-state clock model in two dimensions is a system of discrete rotors with a quasi-liquid phase in a region T1 < T < T2 for p > 4. We show that, for p > 4 and above a temperature Teu, all macroscopic thermal averages, such as energy or…
The "melting" of self-formed rigid structures made of a small number of interacting classical particles confined in an irregular two-dimensional space is investigated using Monte Carlo simulations. It is shown that the interplay of…
The transition from n = 0 to n = 2 is revealed where n is the number of components of ordering field. The critical exponents are estimated. In frameworks of scaling theory of phase transitions and critical phenomena the results obtained are…
We study the aggregation transition of a finite theta-polymer system in dependence on the bending stiffness $\kappa$ with the help of parallel multicanonical simulations. In order to distinguish amorphous aggregates from polymer bundles we…
We develop a new quantitative molecular theory of liquid-phase dipolar polymer gels. We model monomer units of the polymer network as a couple of charged sites separated by a fluctuating distance. For the first time, within the random phase…
Self-avoiding polymers in strictly two-dimensional ($d=2$) melts are investigated by means of molecular dynamics simulation of a standard bead-spring model with chain lengths ranging up to N=2048. % The chains adopt compact configurations…
We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction $0.5$. In order to reduce the local density fluctuations, we test a…
We study the model of a partially directed flexible or semi-flexible homopolymer on a square lattice, subject to an externally applied force, in a direction either parallel to, or perpendicular to the preferred direction. The polymer is…