相关论文: Modeling of polymer phase transition from crystall…

When liquid-crystal elastomers are prepared without any alignment, disordered polydomain structures emerge as the materials are cooled into the nematic phase. These polydomain structures have been attributed to quenched disorder in the…

A single semiflexible polymer chain folds into a toroidal object under poor solvent conditions. In this study, we examined the morphological change in such a toroidal state as a function of the width and stiffness of the chain together with…

The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…

Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…

We re-examine the physical origin of the polymer glass transition from the point of view of marginal rigidity, which is achieved above a certain number of intermolecular contacts. In the case of polymer chains in a melt / poor solvent, each…

We study the phase diagram and the commensurate-incommensurate transitions in a phase field model of a two-dimensional crystal lattice in the presence of an external pinning potential. The model allows for both elastic and plastic…

Experimental and modeling/simulation studies of phase equilibrium and growth morphologies of novel polymer-dispersed liquid crystal (PDLC) mixtures of PS (polystyrene) and liquid crystals that exhibit a direct isotropic/smectic-A (lamellar)…

We investigate a lattice model of polymers where the nearest-neighbour monomer-monomer interaction strengths differ according to whether the local configurations have so-called ``hydrogen-like'' formations or not. If the interaction…

The glass transition temperature and its connection to statistical properties of confined and free-standing polymer films of varying thickness containing unentangled to highly entangled bead-spring chains are studied by molecular dynamics…

We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…

We explore the transport features of a single flexible polymer chain that walks on a periodic ratchet potential coupled with spatially varying temperature. At steady state the polymer exhibits a fast unidirectional motion where the…

The recently developed Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) is investigated for a wide range of model parameters including the parameter m representing the chain length and the thermodynamic temperature T and…

We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and…

We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…

A phase field model of a crystalline material at the mesoscale is introduced to develop the necessary theoretical framework to study plastic flow due to dislocation motion. We first obtain the elastic stress from the phase field free energy…

Traditional plastics demand a choice between durability (thermosets) and reprocessability (thermoplastics). Vitrimers are a recent class of polymer network combining both these qualities. Their increased cost of production can be offset by…

Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…

We calculate thermodynamic properties of a disordered model insulator, starting from the ideal simple-cubic lattice ($g = 0$) and increasing the disorder parameter $g$ to $\gg 1/2$. As in earlier Einstein- and Debye- approximations, there…

Molecular process of polymer collapse was reproduced by isothermal molecular dynamics simulation. The initial polymer chains were obtained by mean of random walks in continuum space. Two potential models were considered to represent short…

We present an off-lattice statistical model of a single polymer chain in mixed solvent media. Taking into account a polymer conformational entropy, renormalization of solvent composition near the polymer backbone, the universal…