Squeezing Oil into Water under Pressure: Inverting the Hydrophobic Effect.

ABSTRACT: The molecular structure of dense homogeneous fluid water-methane mixtures has been determined for the first time using high-pressure neutron-scattering techniques at 1.7 and 2.2 GPa. A mixed state with a fully H-bonded water network is revealed. The hydration shell of the methane molecules is, however, revealed to be pressure-dependent with an increase in the water coordination between 1.7 and 2.2 GPa. In parallel, ab initio molecular dynamics simulations have been performed to provide insight into the microscopic mechanisms associated with the phenomenon of mixing. These calculations reproduce the observed phase change from phase separation to mixing with increasing pressure. The calculations also reproduce the experimentally observed structural properties. Unexpectedly, the simula

SUBMITTER: Pruteanu CG 

PROVIDER: S-EPMC7467747 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature