Related papers: Humidity-insensitive water evaporation from molecu…
Freezing in the vicinity of water-vapor interfaces is of considerable interest to a wide range of disciplines, most notably the atmospheric sciences. In this work, we use molecular dynamics and two advanced sampling techniques, forward flux…
Numerous formulation processes of materials involve a drying step, during which evaporation of a solvent from a multi-component liquid mixture, often confined in a thin film or in a droplet, lead to concentration and assembly of non…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
Recent experiments measuring the electrical conductivity of DNA molecules highlight the need for a theoretical model of ion transport along a charged surface. Here we present a simple theory based on the idea of unbinding of ion pairs. The…
We present results from extensive molecular dynamics simulations of collapse transitions of hydrophobic polymers in explicit water focused on understanding effects of lengthscale of the hydrophobic surface and of attractive interactions on…
Colloidal particles absorbed at the interface of a liquid droplet arrange into unique packings during slow evaporation (Manoharan et al. Science 301 pp 483-487). We present a numerical and theoretical analysis of the packing selection…
Hypothesis: A broad range of phenomena, such as emulsification and emulsion stability, foam formation or liquid evaporation, are closely related to the dynamics of adsorbing colloidal particles. Elucidation of the mechanisms implied is key…
Water plays a key role in biological membrane transport. In ion channels and water-conducting pores (aquaporins), one dimensional confinement in conjunction with strong surface effects changes the physical behavior of water. In molecular…
A particle-water discrete element based approach to describe water movement in partially saturated granular media is presented and tested. Water potential is governed by both capillary bridges, dominant at low saturations, and the pressure…
In our recent works, based on the structural studies on water and interfacial water (topmost water layer at the solute/water interface), hydration free energy is derived and utilized to investigate the physical origin of hydrophobic…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
Liquids under confinement differ in behavior from their bulk counterparts and can acquire properties that are specific to the confined phase and linked to the nature and structure of the host matrix. While confined liquid water is not a new…
Fundamental properties of the multicomponent diffuse-interface model (DIM), such as the maximum entropy principle and conservation laws, are used to explore the basic interfacial dynamics and phase transitions in fluids. Flat interfaces…
A theoretical framework is established to model the evaporation from continuously fed droplets, promising tools in the thermal management of high heat flux electronics. Using the framework, a comprehensive model is developed for a…
We numerically and experimentally investigate evaporation of a sessile droplet on a heated substrate. We develop a finite element (FE) model in two-dimensional axisymmetric coordinates to solve coupled transport of heat in the droplet and…
Thermocapillary convection is particularly effective for the control of thin liquid film topography or for the actuation of microparticles at the liquid-air interface. Experiments with water are challenging, however, as its interface is…
Droplet evaporation of multicomponent droplets is essential for various physiochemical applications, e.g. in inkjet printing, spray cooling and microfabrication. In this work, we observe and study phase segregation of an evaporating sessile…
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…
Understanding the mechanics of detrimental convective instabilities in drying polymer solutions is crucial in many applications such as the production of film coatings. It is well known that solvent evaporation in polymer solutions can lead…