Related papers: Gelation impairs small molecule migration in polym…
We report results of molecular-dynamics simulations for a glassy polymer melt consisting of short, linear bead-spring chains. It was shown in previous work that this onset of the glassy slowing down is compatible with the predictions of the…
Premelting at the ice-polymer interfaces, in which a quasi-liquid layer (QLL) forms below the melting point, is strongly influenced by polymer surface chemistry; however, the molecular-scale mechanisms underlying these effects remain poorly…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a…
We use computer simulations to study the dynamics of a physical gel at high densities where gelation and the glass transition interfere. We report and provide detailed physical understanding of complex relaxation patterns for time…
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…
Atomic-scale simulations are performed to study the effect of solute segregation on the shear-induced motion of select grain boundaries in the classical $\alpha$-Fe/C system. At shear rates larger than the solute diffusion rate, we observe…
Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on…
In concentrated electrolytes with asymmetric or irregular ions, such as ionic liquids and solvent-in-salt electrolytes, ion association is more complicated than simple ion-pairing. Large branched aggregates can form at significant…
We present a density-functional study of a binary phase-separating mixture of soft core particles immersed in a random matrix of quenched soft core particles of larger size. This is a model for a binary polymer mixture immersed in a…
The process of phase separation in elastic solids and viscous fluids is of fundamental importance to the stability and function of soft materials. We explore the dynamics of phase separation and domain growth in a viscoelastic material such…
The shear viscosity in the dilute regime of a model for confined granular matter is studied by simulations and kinetic theory. The model consists on projecting into two dimensions the motion of vibrofluidized granular matter in shallow…
The glass transition is a long-standing unsolved problem in materials science. For polymers, our understanding of glass-formation is particularly poor due to the added complexity of chain connectivity and flexibility; structural relaxation…
Particles added to a fluid interface can be used as a surface stabilizer in the food, oil and cosmetic industries. As an alternative to rigid particles, it is promising to consider highly deformable particles that can adapt their…
We introduce a simple model, a binary mixture of patchy particles, which has been designed to form a gel upon heating. Due to the specific nature of the particle interactions, notably the number and geometry of the patches as well as their…
We study photopolymerization in a low-molecular weight liquid crystal with non-uniform director gradients. Phase separation results in spatially non-uniform distribution of polymer density controlled by the distorted nematic matrix.…
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…
Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…
We study of the dynamics of ring polymers confined to diffuse in a background gel at low concentrations. We do this in order to probe the inter-play between topology and dynamics in ring polymers. We develop an algorithm that takes into…
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…