Related papers: Photo-activated dynamic isomerization induced larg…
We report extensive numerical simulations of different models of 2D polymer rings with internal elasticity. We monitor the dynamical behavior of the rings as a function of the packing fraction, to address the effects of particle deformation…
Soft colloids allow to explore high density states well beyond random close packing. An important open question is whether softness controls the dynamics under these dense conditions. While experimental works reported conflicting results,…
Many motile microorganisms react to environmental light cues with a variety of motility responses guiding cells towards better conditions for survival and growth. The use of spatial light modulators could help to elucidate the mechanisms of…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
The transport of deformable particles through porous media underlies a wealth of applications ranging from filtration to oil recovery to the transport and spreading of biological agents. Using direct numerical simulations, we analyze the…
A new mechanism for micro-swimmer motion in an aquatic environment, which implies light-induced polarization perturbations as a motivation for its motion, is proposed. The mechanism assumes that natural light leads to an enhancement of the…
Living organisms are molecular systems with self-sustained dynamics via energy conversion through molecular cooperation, resulting in highly complex macroscopic behaviors. Construction of such autonomous macroscopic dynamics at a molecular…
For a detailed understanding of chemical processes in nature and industry, we need accurate models of chemical reactions in complex environments. While Eyring transition state theory is commonly used for modeling chemical reactions, it is…
The diffusion of molecules (penetrants) of variable size, shape, and chemistry through dense crosslinked polymer networks is a fundamental scientific problem that is broadly relevant in materials, polymer, physical and biological chemistry.…
Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations have shown that laser irradiation can…
Industrial polymeric materials often rely on antioxidants to achieve long-term reliability. Previous studies have frequently discussed the stabilization effect in the presence of macroscopic additive migration. However, the micro- to…
We present a non-isothermal mesoscopic model for investigation of the phase transition dynamics of thermoresponsive polymers. Since this model conserves energy in the simulations, it is able to correctly capture not only the transient…
Polymer composite materials require softening to reduce their glass transition temperature and improve processability. To this end, plasticizers, which are small organic molecules, are added to the polymer matrix. The miscibility of these…
Molecular dynamics simulations are performed to investigate the plastic response of a model glass to a local shear transformation in a quiescent system. The deformation of the material is induced by a spherical inclusion that is gradually…
A new perspective on how to manipulate molecules by means of very strong laser pulses is emerging with insights from the so-called light-induced potentials, which are the adiabatic potential energy surfaces of molecules severely distorted…
The pronounced light-matter interactions in photonic crystals make them interesting as opto-fludic "building blocks" for lab-on-a-chip applications. We show how conducting electrolytes cause dissipation and smearing of the…
Vitrimers are a special class of polymers that undergo dynamic cross-linking under thermal stimuli. Their ability to exchange covalent bonds can be harnessed to mitigate damage in a composite or to achieve recyclable aerospace composites.…
We use a mixture of a polymer and its dimer to control dynamics in a manner inspired by \emph{pinning} a fraction of the system. In our system of $\alpha$-methyl styrene, where the polymer has a glass transition at higher temperature than…
The assembly of proteins in membranes plays a key role in many crucial cellular pathways. Despite their importance, characterizing transmembrane assembly remains challenging for experiments and simulations. Equilibrium molecular dynamics…
Active polymers possess numerous unique properties that are quite different from those observed in the system of small active molecule due to the intricate interplay between their activity and topological constraints. This study focuses on…