An in-depth review of the available experimental and molecular simulation studies of CO2
diffusion in H2O, which is a central property in important industrial and environmental …

Scaling ionic charges has become an alternative to polarizable force fields for representing
indirect charge transfer effects in molecular simulations. In our work, we apply molecular …

Carbon capture and storage (CCS) in subsurface reservoirs represents a highly promising
and viable strategy for mitigating global carbon emissions. In the context of CCS …

Diffusive transport has implications for the long-term status of underground storage of
hydrogen (H 2) fuel and carbon dioxide (CO 2), technologies which are being pursued to …

Under confinement, the water dielectric constant is a second-order tensor with an
abnormally low out-of-plane element. In our work, we investigate the dielectric tensor of an …

A multiscale approach was employed to shed light on the critical challenge of hydrogen
leakage during underground hydrogen storage (UHS). This study investigated both the …

Biphasic interfaces are complex but fascinating regimes that display a number of properties
distinct from those of the bulk. The CO 2–H 2 O interface, in particular, has been the subject …

Electrolyte solutions are essential in various physical, chemical, and biological processes.
Thermal fields induce ion mass fluxes in electrolyte solutions, creating stable salt …

Under the influence of a temperature gradient, particles diffuse to their more favourable
temperature, inducing a concentration gradient that opposes Fickian diffusion, a …