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Diffusion across surfaces generally involves motion on a vibrating but otherwise stationary substrate. Here, using molecular dynamics, we show that a layered material such as graphene opens up a new mechanism for surface diffusion whereby…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
We investigate the process of biopolymer translocation through a narrow pore using a multiscale approach which explicitly accounts for the hydrodynamic interactions of the molecule with the surrounding solvent. The simulations confirm that…
We investigate the descent of a single droplet on a vertical fiber and its role in generating additional droplets. As the droplet slides, it deposits a non-uniform liquid film whose thickness decreases along the fiber. The thicker portion…
We theoretically investigate the kinetics of the folding transition of a single semiflexible polymer. In the folding transition, the growth rate decrease with an increase in the number of monomers in a collapsed domain, suggesting that the…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
The aim of this paper is to investigate the distribution of a continuous polymer in the presence of an attractive finitely supported potential. The most intricate behavior can be observed if we simultaneously and independently vary two…
A sheet of glassy polymers placed in a solvent shows swelling behaviors quite different from that of soft polymers (rubbers and gels). (1) Non-Fickian diffusion (called case II diffusion): As solvent permeates into the sample, a sharp front…
Free surfaces in glassy polymer films are known to induce surface mobile layers with enhanced dynamics. Using molecular dynamics simulations of a bead-spring model, we study a wide variety of layer-resolved structural and dynamical…
Introducing nanorods into a polymeric matrix can enhance the physical and mechanical properties of the resulting material. In this paper, we focus on understanding the dispersion and orientation patterns of nanorods in an unentangled…
Using a recently developed bead-spring model for semiflexible polymers that takes into account their natural extensibility, we report an efficient algorithm to simulate the dynamics for polymers like double-stranded DNA (dsDNA) in the…
The presence of a very small amount of high molecular weight polymer significantly delays the pinch-off singularity of a drop of water falling from a faucet, and leads to the formation of a long-lived cylindrical filament. In this paper we…
We report a numerical study of the diffusiophoresis of short polymers using non-equilibrium molecular dynamics simulations. More precisely, we consider polymer chains in a fluid containing a solute which has a concentration gradient, and…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
Liquid droplets usually wet smooth and homogeneous substrates isotropically. Recent research works have revealed that droplets sit, slide and spread anisotropically on uniaxially stretched soft substrates, showing an enhanced wettability…
A large-scale molecular dynamics simulation is performed on a glass-forming Lennard-Jones mixture to determine the nature of dynamical heterogeneities which arise in this model fragile liquid. We observe that the most mobile particles…
The polymerization dynamics of double-stranded polymers, such as actin filaments, is investigated theoretically using simple chemical kinetic models that explicitly take into account some microscopic details of the polymer structure and the…
Droplet impact on oscillating substrates is important for both natural and industrial processes. Recognizing the importance of the dynamics that arise from the interplay between droplet transport and substrate motion, in this work, we…
Although it has been established that the multi-chain slip-spring (MCSS) model can reproduce entangled polymer dynamics, the effects of model parameters have not been fully elucidated yet. In this study, we systematically investigated the…