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We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…
We study the microrheology of active suspensions through direct hydrodynamic simulations using model pusher-like microswimmers. We demonstrate that the friction coefficient of a probe particle is notably reduced by hydrodynamic interactions…
Large scale molecular dynamics simulations are used to study the dispersion of nanoparticles (NPs) in a polymer film during solvent evaporation. As the solvent evaporates, a dense polymer-rich skin layer forms at the liquid/vapor interface,…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
Over times shorter than that required for relaxation of enthalpy, a liquid can exhibit striking heterogeneities. The picture of these heterogeneities is complex with transient patches of rigidity, irregular yet persistent, intersected by…
We investigate the effects of condensation and liquid water loading on the stably stratified surface layer, with an eye towards understanding the influence of turbulent mixing on fog formation. Direct numerical simulations (DNS) of dry and…
A model of protein-ligand binding kinetics in which slow solvent dynamics results from hydrophobic drying transitions is investigated. Molecular dynamics simulations show that solvent in the receptor pocket can fluctuate between wet and dry…
Droplet coalescence is ubiquitous in nature and the same time key to various technologies, such as inkjet printing. Here, we report on the coalescence of polymer droplets with different chain lengths coalescing on substrates of different…
The dynamics of the interaction of a system of two thin volatile liquid droplets resting on a soft viscoelastic solid substrate are investigated theoretically. The developed model fully considers the effect of evaporative cooling and the…
We numerically investigate the dynamic heterogeneity and its length scale found in the coarse-grained ionic liquid model systems. In our ionic liquid model systems, cations are modeled as dimers with positive charge, while anions are…
Using coarse grained models we investigate the behavior of water adjacent to an extended hydrophobic surface peppered with various fractions of hydrophilic patches of different sizes. We study the spatial dependence of the mean interface…
Understanding the influence of hydrodynamic stresses and colloidal interactions between droplets and membranes will inform better engineered membrane surfaces and process conditions. Using a long-wave hydrodynamic description that…
Diffusive transport of small molecules within the internal structures of biological and synthetic material systems is complex because the crowded environment presents chemical and physical barriers to mobility. We explored this mobility…
This study proposes and explores a linear hydrodynamic thermo-elasticity system within mixture models, comprising fluid and solid phases, with a focus on biological tissues, particularly tumor-related phenomena. Although tumor growth is not…
The diffusivity of tagged particles is demonstrated to be heterogeneous on time scales comparable to or less than the structural relaxation time %taking place at the interparticle distance in a highly supercooled liquid via 3D molecular…
We study the dynamics of polymer chains in a bath of self-propelled particles (SPP) by extensive Langevin dynamics simulations in a two dimensional system. Specifically, we analyse the polymer looping properties versus the SPP activity and…
Simulating the distribution of cosmological neutral hydrogen (HI) during the epoch of reionization requires a high dynamic range and is hence computationally expensive. The size of the simulation is dictated by the largest scales one aims…
We use computer simulations to study the relaxation dynamics of a model for oil-in-water microemulsion droplets linked with telechelic polymers. This system exhibits both gel and glass phases and we show that the competition between these…
While the dynamics of polymer chains in equilibrium media is well understood by now, the polymer dynamics in active non-equilibrium environments can be very different. Here we study the dynamics of polymers in a viscous medium containing…
Dynamics of spreading of viscous non - volatile fluid droplets on surfaces is modelled using a solid - on - solid model, which is studied with Monte Carlo simulations. Tendency for dynamical layering and surface attraction are in part…