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We study the dynamic electrical response of a silicon-molecular monolayer-metal junctions and we observe two contributions in the admittance spectroscopy data. These contributions are related to dipolar relaxation and molecular organization…
Unentangled wormlike micelle solutions relax stress through a dynamic interplay of reversible scission and intrachain relaxation involving a hierarchy of molecular timescales whose relationship to linear viscoelastic response remains…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
The long-timescale behavior of adsorbed carbon monoxide on the surface of amorphous water ice is studied under dense cloud conditions by means of off-lattice, on-the-fly, kinetic Monte Carlo simula- tions. It is found that the CO mobility…
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH$_2$(OH)$_2$], carboxylic acid conjugates (HCOOH and HCOONa), an…
Accurate numerical simulation of coupled fracture/fault deformation and fluid flow is crucial to the performance and safety assessment of many subsurface systems. In this work, we consider the discretization and enforcement of contact…
Polyelectrolyte-surfactant complexes (PESCs) have long been employed as oil-in-water (o/w) emulsions stabilizers, but never in the structure of colloidal complex coacervates providing a Pickering effect. The complexed state of PESCs could…
Phase transition kinetics of aqueous hydroxypropyl cellulose solution was studied by using turbidimetric monitoring and mathematical modelling techniques. Based on the nonlinear Cahn-Hilliard equation with a mobility depending on the…
We analyze a minimal model for a rigid spherical microswimmer and explore the consequences of its extended surface on the interplay between its self-propulsion and flow properties. The model is the first order representation of…
Using large-scale molecular dynamics simulations of a two-component Lennard-Jones model in three dimensions, we show that the late-time dynamics of spinodal decomposition in concentrated binary fluids reaches a viscous scaling regime with a…
The majority of studies on self-propelled particles and microswimmers concentrates on objects that do not feature a deterministic bending of their trajectory. However, perfect axial symmetry is hardly found in reality, and shape-asymmetric…
We present a comprehensive computational study of the short-time transport properties of bidisperse neutral colloidal suspensions and the corresponding porous media. Our study covers bidisperse particle size ratios up to $4$, and total…
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…
Molecular dynamics simulations have been performed to understand true atomic resolution, which has been observed on the Si(111)-7$\times$7 surface by dynamic force microscopy in ultra high vacuum(UHV). Stable atomic-scale contrast is…
A dynamical rearrangement in the electronic structure of a molecule can be driven by different phenomena, including nuclear motion, electronic coherence or electron correlation. Recording such electronic dynamics and identifying their fate…
Liquid-liquid segmented flows in microchannels have been extensively investigated in the context of nanoparticle synthesis. The enhanced mixing in the slugs results in monodispersed particles. Earlier studies have focused on Organic-Aqueous…
Artificial microswimmers, nano and microrobots, are essential in many applications from engineering to biology and medicine. We present a Stokesian Dynamics study of the dynamical properties and efficiency of one of the simplest artificial…
The E. coli glucose-galactose chemosensory receptor is a 309 residue, 32 kDa protein consisting of two distinct structural domains. In this computational study, we studied the protein's thermal fluctuations, including both the large scale…
In this paper we systematically derive a fourth-order continuum theory capable of reproducing mesoscale turbulence in a three-dimensional suspension of microswimmers. We start from overdamped Langevin equations for a generic microscopic…
Polysaccharides (carbohydrates) are key regulators of a large number of cell biological processes. However, precise biochemical or genetic manipulation of these often complex structures is laborious and hampers experimental…