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We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…
We numerically investigate the metastable equilibrium structure of deep supercooled and glassy water under pressure, covering the range of densities corresponding to the experimentally produced high-density and very-high-density amorphous…
Compressible flow varies from ideal-gas behavior at high pressures where molecular interactions become important. Density is described through a cubic equation of state while enthalpy and sound speed are functions of both temperature and…
Effective water management is essential for the optimal performance of PEM fuel cells. We have developed an impedance model for liquid water transport through the membrane and coupled it with the two-phase model for cathode side impedance.…
This work describes experiments on thermal dynamics of pure H2O excited by hydrodynamic cavitation, which has been reported to facilitate the spin conversion of para- and ortho-isomers at water interfaces. Previous measurements by NMR and…
It is shown that a model coupling the heat-conducting compressible Navier-Stokes equations to a micro-physics model of moisture in air is locally strongly well-posed for large data in suitable function spaces and strongly well-posed on…
Nanopores in solid state membranes are a tool able to probe nanofluidic phenomena or can act as a single molecular sensor. They also have diverse applications in filtration, desalination or osmotic power generation. Many of these…
A molecular model for carbon dioxide is assessed regarding vapor-liquid equilibrium properties. Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range.
Water evaporation is critically important for hydrogels in open-air applications, but theoretically modeling is difficult due to the complicated intermolecular interactions and sustained deformation. In this work, we construct a simplified…
The viscosity of methane and carbon dioxide hydrate systems were measured using a high-pressure rheometer up to 30 MPag. Where hydrate formation was not detected, the effect of temperature on the viscosity was one order of magnitude higher…
When fluids are confined in nanopores, many of their properties deviate from bulk. These include bulk modulus, or compressibility, which determines the mechanical properties of fluid-saturated porous solids. Such properties are of…
A liquid subjected to negative pressure is thermodynamically metastable. Confined within a small volume, negative pressure can build up until cavities form spontaneously. The critical negative pressure for cavitation in water has been…
This work explores the dynamics of capillary effects in pure H2O excited by hydrodynamic cavitation, which has been reported to introduce a non-equilibrium state of para- and ortho- isomers of water. Differential measurements are conducted…
The linear compressibilities and the thermal expansion of an untwinned, nearly optimal doped YBa2Cu3O6.94 single crystal were measured along the three crystallographic axes with a high-resolution dilatometer mounted in a high-pressure cell.…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
Liquid water is not only of obvious importance but also extremely intriguing, displaying many anomalies that still challenge our understanding of such an a priori simple system. The same is true when looking at nanoconfined water: The…
A systematic investigation on vapor-liquid equilibria (VLE) of dipolar and quadrupolar fluids is carried out by molecular simulation to develop a new Helmholtz energy contribution for equations of state (EOS). Twelve two-center…
Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…
Recent computational studies have reported evidence of a metastable liquid-liquid phase transition (LLPT) in molecular models of water under deeply supercooled conditions. A competing hypothesis suggests, however, that non-equilibrium…
We address an experimental investigation of evaporation waves. These waves appear when a liquid contained in a vertical glass tube is suddenly depressurized from a high initial pressure down to the atmospheric one. The state of the liquid…