Related papers: Photo-activated dynamic isomerization induced larg…
The photoisomerization of chromophores embedded in biological environments is of high importance for biomedical applications, but it is still challenging to define the photoisomerization mechanism both experimentally and computationally. We…
The structural dynamics of macromolecules is important for most microbiological processes, from protein folding to the origins of neurodegenerative disorders. Noninvasive measurements of these dynamics are highly challenging. Recently,…
We elucidate the polymer dynamics of a liquid crystal elastomer based on the time-dependent response of the pendent liquid crystal mesogens. The molecular tilt and switching time of mesogens are analyzed as a function of temperature and…
In this work, we explore the dynamics of active entangled chains using molecular dynamics simulations of a modified Kremer-Grest model. The active chains are diluted in a mesh of very long passive linear chains, to avoid constraint release…
Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…
Photoluminescence of non-aromatic supramolecular chemical assemblies has attracted considerable attention in recent years due to its potential for use in molecular sensing and imaging technologies. The underlying structural origins, the…
The effect of cyclic loading on relaxation dynamics and mechanical properties of metallic glasses is studied using molecular dynamics simulations. We consider the Kob-Andersen three-dimensional binary mixture rapidly cooled across the glass…
The purpose of this work is to use active particles to study the effect of facilitation on supercooled liquids. To this end we investigate the behavior of a model supercooled liquid doped with intermittently active and intermittently slowed…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
Fundamental understanding of the effect of microscopic parameters on the dynamics of probe particles in different complex environments has wide implications. Examples include diffusion of proteins in the biological hydrogels, porous media,…
We show that the mechanical effect of light on the orientational ordering of the crystalline axis of a mesophase can be used to control the dynamics of the optical response of liquid crystal infiltrated photonic structures. The…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
In the scientific literature little attention has been given to the use of dynamic light scattering (DLS) as a tool for extracting the thermodynamic information contained in the absolute intensity of light scattered by gels. In this article…
The structural arrest of a polymeric suspension might be driven by an increase of the cross--linker concentration, that drives the gel transition, as well as by an increase of the polymer density, that induces a glass transition. These…
We use accurate first principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also adopt a simple…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
Photochromic molecular structures constitute a unique platform for constructing molecular switches, sensors and memory devices. One of their most promising applications is as light-switchable electron acceptor or donor units. Here, we…
Ring polymers are an intriguing class of polymers with unique physical properties, and understanding their behavior is important for developing accurate theoretical models. In this study, we investigate the effect of chain stiffness and…
Azo-dye-doped liquid crystal elastomers (LCEs) are known to show a strong photomechanical response. We report on experiments that suggest that photothermal heating is the underlying mechanism in surface-constrained geometry. In particular,…