Related papers: In Silico Seawater
Evaporation from a porous medium partially saturated with saline water, causes the salinity (salt concentration) to increase near the top of the porous medium as water leaves while salt stays behind. As the density of the water increases…
We investigate the behavior of hydrated sulfonated polysulfones over a range of ion contents through differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR), and molecular dynamics (MD) simulations.…
The interactions of a protein, its phase behavior, and ultimately, its ability to function, are all influenced by the interactions between the protein and its hydration waters. Here we study proteins with a variety of sizes, shapes,…
The mean kinetic energy of protons in water is determined by Deep Inelastic Neutron Scattering experiments, performed above and below the temperature of maximum density and in the supercooled phase. The temperature dependence of this energy…
One of the main applications of atomistic computer simulations is the calculation of ligand binding energies. The accuracy of these calculations depends on the force field quality and on the thoroughness of configuration sampling. Sampling…
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…
A single water molecule has nothing special. However, macroscopic water displays many anomalous properties at the interface, such as a high surface tension, hydrophobicity and hydrophillicity. Although the underlying mechanism is still…
Electro-sorption (ES) is a research frontier in electrochemical separation, with proven potential applications in desalination, wastewater treatment, and selective resource extraction. However, due to the limited adsorption capacity of film…
The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure Molecular Dynamics simulations of model solutes…
The mobility of water molecules confined in a silica pore is studied by computer simulation in the low hydration regime, where most of the molecules reside close to the hydrophilic substrate. A layer analysis of the single particle dynamics…
The delivery of water to the inner Solar System rocky planets, including Earth, remains debated, as standard models assume that they formed from dry grains, inside the snowline of the protosolar nebula. However, a recent work showed that a…
Sea ice is crucial in many natural processes and human activities. Understanding the dynamical couplings between the inception, growth and equilibrium of sea ice and the rich fluid mechanical processes occurring at its interface and…
Understanding the history and evolution of small bodies, such as dust grains and comets, in planet-forming disks is very important to reveal the architectural laws responsible for the creation of planetary systems. These small bodies in…
Due to the complex interplay between surface adsorption and hydrodynamic interactions, representative microscopic mechanisms of colloidal membrane fouling are still not well understood. Numerical simulations overcome experimental…
Reliably predicting the geomorphology and climate of planetary bodies requires knowledge of the dynamic threshold wind shear velocity below which saltation transport ceases. Here we measure this threshold in a wind tunnel for four…
We have investigated the dynamics of liquid water confined in mesostructured porous silica (MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic neutron scattering experiments. The effect of tuning the…
Saltwater intrusion is a critical challenge to coastal ecosystems, impacting freshwater resources, biogeochemical cycles, and habitat stability. While relevant studies often focus on the long-term trends of salinity, its episodic…
Carbonated water flooding (CWI) increases oil production due to favorable dissolution effects and viscosity reduction. Accurate modeling of CWI performance requires a simulator with the ability to capture the true physics of such process.…
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably different from bulk, as shown e.g., by the anomalously low…
Salt transport in bulk electrolytes is limited by diffusion and convection, but in microstructures with charged surfaces (e.g. microfluidic devices, porous media, soils, or biological tissues) surface conduction and electro-osmotic flow…