We investigate the water-oil interface using molecular dynamics simulations of realistic models of alkanes and water. The intrinsic density profiles are computed using a methodology that removes the smoothing effect of the capillary waves. We show that at 300 K the intrinsic width of the gap separating the oil and water phases spans little more than one water molecule diameter, and undergoes ve...

the use of temporary runoff and underground dried-up water courses has been implemented by managers in recentyears to compensate for water shortages in arid and semi-arid regions. one way to use this water is to set up anunderground sandy dam in front of such water courses; selecting a suitable water course is the most important issue ofsuch a purpose. in the present research, this matter was i...

Anomalously high thermal expansion is measured in water confined in nanoscale pores in amorphous silica and the molecular mechanisms are identified by molecular dynamics (MD) simulations using an accurate dissociative water potential. The experimentally measured coefficient of thermal expansion (CTE) of nanoconfined water increases as pore dimension decreases. The simulations match this behavio...

The nature and extent of hydrogen bonding in water has been scrutinized for decades, including how it manifests in optical properties. Here we report vacuum ultraviolet absorption spectra for the lowest-lying electronic state of subcritical and supercritical water. For subcritical water, the spectrum redshifts considerably with increasing temperature, demonstrating the gradual breakdown of the ...

The nanostructure of a series of choline chloride/urea/water deep eutectic solvent mixtures was characterized across a wide hydration range by neutron total scattering and empirical potential structure refinement (EPSR). As the structure is significantly altered, even at low hydration levels, reporting the DES water content is important. However, the DES nanostructure is retained to a remarkabl...

A multiscale simulation is presented to study the proton-conducting polyelectrolyte membrane Nafion for a fuel cell. Firstly, the mesoscopic structure of the hydrated Nafion membrane was predicted by dissipative particle dynamics simulation. In this method, a molecular structure is represented using a coarse-grained model, and the interaction parameters are estimated by calculating the energy o...