Molecular simulation has become increasingly common as a means to study properties of
pure supercritical fluids (SCFs) as well as their solutions. With the large number of studies …

A detailed investigation of hydrogen bonding in the pure ionic liquids [C4C1im] Cl and
[C2C1im] Cl has been carried out using primarily molecular dynamics techniques. Analyses …

The local hydrogen-bonding structure and dynamics of liquid water have been investigated
using the Car–Parrinello molecular dynamics simulation technique. The radial distribution …

The present study reports a systematic analysis of a wide variety of structural,
thermodynamic, and dynamic properties of supercritical water along the near-critical …

The contribution of hydrogen bonding interactions to the formation of local density
inhomogeneities in supercritical water at near-critical conditions has been extensively …

In this paper, ultrastable aqueous foam stabilized by a kind of flexible connecting bipolar-
headed surfactant alkyl polyoxyethylene sulfate (AE3S) with coexisting Mg2+ was reported …

Molecular dynamics (MD) simulation were employed to explore the microwave (MW) non-
thermal effects of the supercritical water (SCW) using the SPC and SPC/E potential models …

In this work, we investigate pressure‐driven water flows in graphene‐coated copper
nanochannels through molecular dynamics simulations. It is found that the flow rate in bare …

We have studied thermodynamic and dynamic properties, as well as the dielectric constant,
of water–methanol model mixtures in the entire range of composition, by using constant …

The hydrogen bonding and dynamics in a supercritical mixture of carbon dioxide with
ethanol as a cosolvent (X ethanol∼ 0.1) were investigated using molecular dynamics …