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Molecular dynamics (MD) simulations of crystalline poly(ethylene oxide) (PEO) have been carried out in order to study its vibrational properties. The vibrational density of states has been calculated using a normal mode analysis (NMA) and…
Performing molecular dynamics simulations for all-atom models, we characterize the conformational and structural relaxations of poly(ethylene oxide) and poly(propylene oxide) melts. The temperature dependence of these relaxation processes…
The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility…
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…
Homogeneous nucleation process of polyethylene (PE) is studied with full-atom molecular dynamic simulation. To account the complex shape with low symmetry and the peculiar intra-chain conformational order of polymer, we introduce a shape…
Phase separation of sequence-disordered liquid crystalline polymers, a promising class of technological and biological relevance, is studied by field theory, and thermodynamic mechanisms responsible for orientational ordering observed in…
We study the equilibrium arrangements of polarization vortices in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices by means of second-principles simulations. We find that, at low temperatures, polarization vortices organize in a regular…
In this review, latest updates in the poly (ethylene oxide) based electrolytes are summarized. The ultimate goal of researchers globally is towards the development of free standing solid polymeric separator for energy storage devices. This…
Molecular process of crystallization from an oriented amorphous state was reproduced by molecular dynamics simulation for a realistic polyethylene model. Initial oriented amorphous state was obtained by uniaxial drawing an isotropic glassy…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
We investigate - with Monte Carlo computer simulations - the phase behaviour of dimeric colloidal molecules on periodic substrates with square symmetry. The molecules are formed in a two-dimensional suspension of like charged colloids…
We present experimental evidence for a first-order freezing/melting phase transition in a nonequilibrium system -- an oscillated two-dimensional isobaric granular fluid. The steady-state transition occurs between a gas and a crystal and is…
In contrast to three-dimensional (3D) crystals that melt via a first-order transition, two-dimensional (2D) crystals can exhibit various melting scenarios under different temperatures, pressures, and particle interactions, particularly when…
We show in simulations that a rich variety of novel orderings such as pinwheel and star states can be realized for colloidal molecular crystal mixtures at rational ratios of the number of colloids to the number of minima from an underlying…
Poly(ethylene oxide) is an important polymer with many applications, e.g., as solid-state electrolyte in batteries. Its relaxation dynamics, characterizing its molecular and submolecular motions, which is relevant for many of these…
Ion conducting polymers have a biphasic character with crystalline as well as amorphous phases. There is moreover, a dynamic disorder due to motion of polymer chain segments. The PEO-NH$_4$ClO$_4$ system undergoes a crossover from a…
Interactions of Poly (Ethylene Oxide) [PEO] and gamma irradiation of variable doses (1-30 kGy) on the thermal, crystalline and structural properties are investigated using DSC and FTIR technique. Two states of PEO, viz. powder (P-S-series)…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…
We study melting in a two-dimensional system of classical particles with Gaussian-core interactions in disordered environments. The pure system validates the conventional two-step melting with a hexatic phase intervening between the solid…
We study the melting of a moving vortex lattice through numerical simulations with the current driven 3D XY model with disorder. We find that there is a first-order phase transition even for large disorder when the corresponding equilibrium…