相关论文: Influence of Bonded Interactions on Structural Pha…
In frameworks of the phenomenological approach we analyze of the phase diagram of mixed compounds. We obtain space groups of symmetry of the real structures as result of phase transition from close-packed degenerate structure. The theory of…
Confinement is a versatile and well-established tool to study the properties of polymers either to understand biological processes or to develop new nano-biomaterials. We investigate the conformations of a semiflexible polymer ring in weak…
We investigate the emergence of a myriad of phases in the strong coupling regime of the dipolar Hubbard model in two dimensions. By using a combination of numerically unbiased methods in finite systems with analytical perturbative…
We introduce a new phase-field model which allows for simulation of incoherent solid/solid transformations. Contrary to previous models which impose coherency at the interface, the zero shear-stress condition characteristic of incoherent…
We investigate the phase behavior of symmetric AB diblock copolymers confined into a thin film. The film boundaries are parallel, impenetrable and attract the A component of the diblock copolymer. Using a self-consistent field technique…
We study the relaxation dynamics of a coarse-grained polymer chain at different degrees of stretching by both analytical means and numerical simulations. The macromolecule is modelled as a string of beads, connected by anharmonic springs,…
A cubic structure of polymer colloid complexes is studied. The technique of the research includes i) an analysis of well-known literature SAXS data; on this base, at some assumptions, ii) constructing a simple model to estimate geometric…
This paper reviews recent Monte Carlo simulation studies of the glassy behavior in thin polymer films. The simulations employ a version of the bond-fluctuation lattice model, in which the glass transition is driven by the competition…
Amorphization during severe plastic deformation has been observed in various crystalline materials, yet its underlying mechanisms remain poorly understood. This study introduces a novel phase-field model at the mesoscale, integrating…
We consider polymers made of magnetic monomers (Ising or Heisenberg-like) in a good solvent. These polymers are modeled as self-avoiding walks on a cubic lattice, and the ferromagnetic interaction between the spins carried by the monomers…
We perform numerical simulations of isolated, partially active polymers, driven out-of-equilibrium by a fraction of their monomers. We show that, if the active beads are all gathered in a contiguous block, the position of the section along…
Strongly interacting systems of dipolar bosons in three dimensions confined by harmonic traps are analyzed using the exact Path Integral Ground State Monte Carlo method. By adding a repulsive two-body potential, we find a narrow window of…
A polymer model given in terms of beads, interacting through Hookean springs and hydrodynamic forces, is studied. Brownian dynamics description of this bead-spring polymer model is extended to multiple resolutions. Using this multiscale…
We consider a minimal model to investigate the quantum phases of hardcore, polarized dipolar atoms confined in multilayer optical lattices. The model is a variant of the extended Bose-Hubbard model, which incorporates intralayer repulsion…
A model predicting the structure of repulsive, spherically symmetric, monodisperse particles confined between two walls is presented. We study the buckling transition of a single flat layer as the double layer state develops. Experimental…
Constitutive equations are derived for the viscoelastic response of rubbery polymers at finite strains. A polymer is thought of as a network of long chains connected to temporary junctions. At a random time, a chain detaches from a…
At low temperatures, colloidal particles with short-range attractive and long-range repulsive interactions can form various periodic microphases in bulk.In this paper, we investigate the self-assembly behaviour of colloids with competing…
Mono- and poly-disperse melts of oligomers (average length 10 monomers) of trans-1,4-polyisoprene are simulated in full atomistic detail. The force-field is developed by means of a mixture of ab initio quantum-chemistry and an automatic…
The interfacial structure formed in thermoreversible associating polymer solutions is studied within the density functional approach based on Flory's arguments of tree-like configurations of cluster associations. The unique characteristics…
We present the results of a quantitative study of the phase behavior of a model polymer chain with side spheres using two independent computer simulation techniques. We find that the mere addition of side spheres results in key…