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A theoretical treatment of deeply supercooled liquids is difficult because their properties emerge from spatial inhomogeneities that are self-induced, transient, and nanoscopic. I use computer simulations to analyse self-induced static and…
The physics of air-water interfaces plays a central role in modern theories of the hydrophobic effect. Implementing these theories, however, has been hampered by the difficulty of addressing fluctuations in the shape of such soft…
Hydrophobic interactions provide driving forces for protein folding, membrane formation, and oil-water separation. Motivated by information theory, the poorly understood nonpolar solute interactions in water are investigated. A simple…
We use a coarse grained solvent model to study the self assembly of two nano-scale hydrophobic particles in water. We show how solvent degrees of freedom are involved in the process. By using tools of transition path sampling, we elucidate…
This paper proposes a diffusive wetting model for the weakly-compressible smoothed particle hydrodynamics (WCSPH) method to simulate individual water entry/exit as well as the complete process from water entry to exit. The model is composed…
Under partial wetting conditions, making a substrate uniformly rougher enhances the wetting characteristics of the corresponding smooth substrate {--} hydrophilic systems become even more hydrophilic and hydrophobic systems even more…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
Measurements of local density fluctuations are crucial to characterizing the interfacial properties of equilibrium fluids. A specific case that has been well-explored involves the heightened compressibility of water near hydrophobic…
Lubricant-infused surfaces (LISs) can promote stable dropwise condensation and improve heat transfer rates due to a low nucleation free-energy barrier and high droplet mobility. Topographical differences in the oil surface cause water…
Liquid has a significant effect on the flow of wet granular assemblies. We explore the effects of liquid induced cohesion on the flow characteristics of wet granular materials. We propose a cohesion-scaling approach that enables invariant…
Hydrodynamic density functional theory (DFT) is applied to analyse dynamic contact angles of droplets in order to assess its predictive capability regarding wetting phenomena at the microscopic scale and to evaluate its feasibility for…
We investigate the swelling dynamics driven by solvent absorption in a hydrogel sphere immersed in a solvent bath, through an accurate computational model and numerical study. We extensively describe the transient process from dry to wet…
The effect of conformational fluctuations of modular macromolecules, such as enzymes, on their diffusion properties is addressed using a simple generic model of an asymmetric dumbbell made of two hydrodynamically coupled subunits. It is…
Employing smart Monte Carlo sampling techniques within the grand canonical ensemble, we investigate the properties of water at a model hydrophobic substrate. By reducing the strength of substrate-water attraction we find that fluctuations…
We discuss the emergence and growth of the cooperativity accompanying vitrification based on the density fluctuation dynamics for fragile glass-forming liquids. (i) The relaxation of density fluctuations proceeds by the particle (density)…
We describe simulations of a microscopic elastic filament immersed in a fluid and subject to a uniform external force. Our method accounts for the hydrodynamic coupling between the flow generated by the filament and the friction force it…
Recent studies of the hydration of micro- and nanoscale solutes have demonstrated a strong {\it coupling} between hydrophobic, dispersion and electrostatic contributions, a fact not accounted for in current implicit solvent models. We…
We introduce an accurate and efficient method for characterizing surface wetting and interfacial properties, such as the contact angle made by a liquid droplet on a solid surface, and the vapor-liquid surface tension of a fluid. The method…
We present a numerical method to deal efficiently with large numbers of particles in incompressible fluids. The interactions between particles and fluid are taken into account by a physically motivated ansatz based on locally defined drag…
Simulations of water near extended hydrophobic spherical solutes have revealed the presence of a region of depleted density and accompanying enhanced density fluctuations.The physical origin of both phenomena has remained somewhat obscure.…