Related papers: Dynamic Heterogeneity of Short Semi-crystalline Po…
We propose a new analytic approach to study the phase diagram of random heteropolymers, based on the cavity method. For copolymers we analyze the nature and phenomenology of the glass transition as a function of sequence correlations.…
We probe through magnetization and resistivity measurements a kinetically arrested glass-like but long-range ordered magnetic state. The transformation kinetics of the magnetic field-temperature induced broad first-order transition from…
I develop a kinetic mechanism to explain chain folding in polymer crystallization which is based on the competition between the formation of stems, which is due to frequent occupations of trans states along the chains in the supercooled…
Understanding the nature of glass transition, as well as precise estimation of the glass transition temperature for polymeric materials, remain open questions in both experimental and theoretical polymer sciences. We propose a data-driven…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
We examine the thermally-induced fracture of an unstrained polymer chain of discrete segments coupled by an anharmonic potential by means of Molecular Dynamics simulation with a Langevin thermostat. Cases of both under- and over-damped…
Diblock copolymers by virtue of the chemical dissimilarity between the constituting blocks exhibit microphase separation in the melt state. The phase separated melt can successfully be exploited to control the morphology of the final semi…
The local glass transition temperature Tg of pyrene-labeled polystyrene (PS) chains intermixed with end-tethered PS chains grafted to a neutral silica substrate was measured by fluorescence spectroscopy. To isolate the impact of the grafted…
We develop a mesoscopic model to study the plastic behavior of an amorphous material under cyclic loading. The model is depinning-like and driven by a disordered thresholds dynamics which are coupled by long-range elastic interactions. We…
We analyze structural and conformational properties in a simulated bead-spring model of a non-entangled, supercooled polymer melt. We explore the statics of the model via various structure factors, involving not only the monomers, but also…
Physical vapor deposition can prepare organic glasses with high kinetic stability. When heated, these glassy solids slowly transform into the supercooled liquid in a process known as rejuvenation. In this study, we anneal vapor-deposited…
Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this…
We solve a two dimensional model for polymer chain folding in the presence of mechanical pulling force ($f$) exactly using equilibrium statistical mechanics. Using analytically derived expression for the partition function we determine the…
We present results on a series of 2D atomistic computer simulations of amorphous systems subjected to simple shear in the athermal, quasistatic limit. The athermal quasistatic trajectories are shown to separate into smooth, reversible…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
We present a stochastic simulator for polycrystalline phase-change materials capable of spatio-temporal modelling of complex anneals. This is based on consideration of bulk and surface energies to generate rates of growth and decay of…
We investigate the dynamical response of glass-forming systems composed of topologically constrained ring polymers subjected to an instantaneous thermal quench, employing large-scale molecular dynamics simulations. We demonstrate that the…
Thermally-driven semi-crystalline polymer networks are capable to achieve both the one-way shape-memory effect and two-way shape-memory effect under stress and stress-free conditions, therefore representing an appealing class of polymers…
The processes by which protein sidechains reach equilibrium during a folding reaction are investigated using both lattice and all-atom simulations. We find that rates of sidechain relaxation exhibit a distribution over the protein…