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The dynamics of particles interacting by key-lock binding of attached biomolecules are studied theoretically. Examples of such systems include DNA-functionalized colloids as well as nanoparticles grafted with antibodies to cell membrane…
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…
New Molecular Dynamics simulations have been carried out in order to get an insight on the physical mechanisms that determine the drift mobility of negative Oxygen ions in very dense Neon gas in the supercritical phase close to the critical…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
We explore progress in understanding the behaviour of cation conducting glasses, within the context of an evolving ''dynamic structure model'' (DSM). This behaviour includes: in single cation glasses a strong dependence of ion mobility on…
Despite the diversity of materials designated as active matter, virtually all active systems undergo a form of dynamic arrest when crowding and activity compete, reminiscent of the dynamic arrest observed in colloidal and molecular fluids…
The emergence of nanoscience has increased the importance of experiments able to probe the very local structure of materials, especially for disordered and heterogeneous systems. This is technologically important; for example, the nanoscale…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
A multi-time extension of a density correlation function is introduced to reveal temporal information about dynamical heterogeneity in glass-forming liquids. We utilize a multi-time correlation function that is analogous to the higher-order…
Implications of reduction procedures applied to the low energy part of the vibrational density of states in glasses and supercooled liquids are considered by advancing a detailed comparison between the excess - over the Debye limit -…
A stochastic model for the dynamics of enzymatic catalysis in explicit, effective solvents under physiological conditions is presented. Analytically-computed first passage time densities of a diffusing particle in a spherical shell with…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
Activity-mediated unjamming of a confluent glassy system is crucial for several biological processes, such as embryogenesis and cancer metastasis. During these processes, the cells progressively change their junction properties,…
Using large-scale molecular dynamics simulations, we investigate the surface properties of lithium, sodium, and potassium silicate glasses containing 25 mole % of alkali oxide. The comparison of two types of surfaces, a melt-formed surface…
We investigate the heterogeneous dynamics in a model, where chemical gelation and glass transition interplay, focusing on the dynamical susceptibility. Two independent mechanisms give raise to the correlations, which are manifested in the…
The ability of metallic nanoparticles to supply heat to a liquid environment under exposure to an external optical field has attracted growing interest for biomedical applications. Controlling the thermal transport properties at a…
The physics of highly excited Rydberg atoms is governed by blockade or exclusion interactions that hinder the excitation of atoms in the proximity of a previously excited one. This leads to cooperative effects and a relaxation dynamics…
Direct investigation of ion-induced dynamics in matter on picosecond (ps, 10-12 s) timescales has been precluded to date by the relatively long nanosecond (ns, 10-9 s) scale ion pulses typically provided by radiofrequency accelerators1. By…
Super-cooled liquids are characterized by their fragility: the slowing down of the dynamics under cooling is more sudden and the jump of specific heat at the glass transition is generally larger in fragile liquids than in strong ones.…
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…