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Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…
The deformation kinetics for glassy polymers confined in microscopic domain at very low temperature regime was investigated using a transition-rate-state dependent model considering the shear thinning behavior which means, once material…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
Pulsed-laser deposition (PLD) is one of the most promising techniques for the formation of complex-oxide heterostructures, superlattices, and well-controlled interfaces. The first part of this paper presents a review of several useful…
The intentional growth of metastable surface structures of organic molecules adsorbed on inorganic substrates is a challenging task. It is usually unclear which kinetic mechanism leads to the metastable surface polymorph after a deposition…
We present a comprehensive theoretical and computational model that explores the behavior of a thin hydrated film bonded to a non-hydrated / impermeable soft substrate in the context of surface and bulk elasticity coupled with surface…
In this Perspective, I describe recent work on systems in which the traditional distinctions between (i) unentangled vs. well-entangled systems and (ii) melts vs. glasses seem least useful, and argue for the broader use in glassy polymer…
We study the glass transition of binary mixtures of dipolar particles in two dimensions within the framework of mode-coupling theory, focusing in particular on the influence of composition changes. In a first step, we demonstrate that the…
Diffusive transport of small molecules within the internal structures of biological and synthetic material systems is complex because the crowded environment presents chemical and physical barriers to mobility. We explored this mobility…
We present molecular dynamics simulations of a simple model for polymer melts with intramolecular barriers. We investigate structural relaxation as a function of the barrier strength. Dynamic correlators can be consistently analyzed within…
As the periodicity in crystalline materials creates the optimal condition for electronic delocalization, one might expect that in partially crystalline conjugated polymers delocalization is impeded by intergrain transport. However, for the…
Plastic deformation in metallic glasses at room temperature leads to the development of shear bands due to shear localization. In many experiments, shear bands have shown local density variations along their path, with a distinct imbalance…
A geometrically nonlinear continuum mechanical theory is formulated for deformation and failure behaviors of amorphous polymers. The model seeks to capture material response over a range of loading rates, temperatures, and stress states…
The mechanisms underlying chemifriction, i.e. the contribution of interfacial bonding to friction in defected twisted graphene interfaces are revealed using fully atomistic machine-learning molecular dynamics simulations. This involves…
The presence of interfaces and grain boundaries significantly impacts the mechanical properties of materials, particularly when dealing with micro- or nano-scale samples. Distinct interactions between dislocations and grain boundaries can…
A recent breakthrough in glass science has been the synthesis of ultrastable glasses via physical vapor deposition techniques. These samples display enhanced thermodynamic, kinetic and mechanical stability, with important implications for…
In molecular dynamics simulations of soft glass-formers interacting via repulsions, we find that the glass transition temperature, dynamical heterogeneity, and glass fragility reach their maxima at the same crossover pressure $P_d$. Our…
We present experimental and theoretical results for the surface topography of a plastically deformed metallic (aluminum) block. When a hard spherical body (here a steel-, silica glass- or silicon nitride ball) with a smooth surface is…
Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
To push upper boundaries of effective thermal conductivity in polymer composites, a fundamental understanding of thermal transport mechanisms is crucial. Although there is intensive simulation research, systematic experimental investigation…