Related papers: Polymer crystal-melt interfaces and nucleation in …
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…
We study the spontaneous nucleation and crystallization of linear and cyclic chains of flexibly connected hard spheres using extensive molecular dynamics simulations. To this end, we present a novel event-driven molecular dynamics…
Poly(ethylene terephthalate) (PET) is a semi--crystalline polymer that can be crystallized to different degrees heating from the amorphous state. Even when primary crystallization has been completed, secondary crystallization can take place…
Polyethylene (PE) chains, with CH2 groups replaced by CBr2 at regular intervals ("precision PE"), have been observed to exhibit competing polymorphs driven by a preference for quantized fold lengths by Tasaki et al. Motivated by this recent…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
Macromolecular crowding can influence polymer shapes, which is important for understanding the thermodynamic stability of polymer solutions and the structure and function of biopolymers (proteins, RNA, DNA) under confinement. We explore the…
Equilibration of polymer melts containing highly entangled long polymer chains in confinement or with free surfaces is a challenge for computer simulations. We approach this problem by first studying polymer melts based on the soft-sphere…
The mechanical property enhancement of polymer reinforced with nano-thin clay platelets (of high aspect ratio) is associated with a high polymer-filler interfacial area per unit volume. The ideal case of fully separated (exfoliated)…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
Non-classical two-step nucleation including preordering and crystal nucleation has been widely proposed to challenge the one-step nucleation framework in diverse materials, while what drives preordering has not been explicitly resolved yet.…
Chain-like macromolecules (polymers) show characteristic adsorption properties due to their flexibility and internal degrees of freedom, when attracted to surfaces and interfaces. In this review we discuss concepts and features that are…
We study the nucleation of nearly-hard charged colloidal particles. We use Monte Carlo simulations in combination with free-energy calculations to accurately predict the phase diagrams of these particles and map them via the freezing…
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…
We study the equilibrium configuration of a nematic liquid crystal bounded by a rough surface. The wrinkling of the surface induces a partial melting in the degree of orientation. This softened region penetrates the bulk up to a length…
High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response…
By means of computer simulations and solution of the equations of the Mode Coupling Theory (MCT), we investigate the role of the intramolecular barriers on several dynamic aspects of non-entangled polymers. The investigated dynamic range…
Bonding between polymeric interfaces is encountered widely in several industrial applications. Many of these bonding processes rely on time-consuming and temperature-dependent classical mechanism of polymer interdiffusion via reptation in a…
A fluid in equilibrium in a finite volume $V$ with particle number $N$ at a density $\rho = N/V$ exceeding the onset density $\rho_f $ of freezing may exhibit phase coexistence between a crystalline nucleus and surrounding fluid. Using a…
The scaled particle theory is developed for the description of thermodynamical properties of a mixture of hard spheres and hard spherocylinders. Analytical expressions for free energy, pressure and chemical potentials are derived. From the…
In this work, we perform a systematic computer simulation study of ice premelting, and explore the thickness and structure of quasi-liquid layers formed at the interface of ice with substrates of different hydrophilicity. Our study shows…