TY - JOUR
T1 - Salt-Water System under Diamond Confinement
AU - Suraj, K.
AU - Goswami, Amrita
AU - Singh, Jayant K.
N1 - Funding Information: This work was supported by the Science and Engineering Research Board (sanction number STR/2019/000090). The computer required for this study was provided by the High Performance Computing Cluster of the Computer Center (CC) at the Indian Institute of Technology Kanpur. Publisher Copyright: © 2021 American Chemical Society
PY - 2021/10/14
Y1 - 2021/10/14
N2 - Deriving inspiration from the salinity of ice VII inclusions in excavated diamonds, we explore the phase behavior of quasi-two-dimensional salt water in diamond nanoconfinement via molecular dynamics simulations. We construct the compression-limit phase diagram for several slit widths over a wide range of gigapascal-high lateral pressures. We observe the assembly of solid-like amorphous monolayer, bilayer, and trilayer phases, distinct from the ordered structures found in both pure bulk water and quasi-two-dimensional confined water. The underlying mechanism of dehydration, caused by the disruptive presence of ions, and the concomitant destruction of the long-range order of the encapsulating water hydrogen-bond network are critically analyzed. Orientational analyses of the constrained salt-water system reveal ties to interlayer water hydrogen bonding and the preferential arrangement of ion and water layers. Our results offer fresh insight into the formation and structural characteristics of the phases exhibited by nanoconfined salt water.
AB - Deriving inspiration from the salinity of ice VII inclusions in excavated diamonds, we explore the phase behavior of quasi-two-dimensional salt water in diamond nanoconfinement via molecular dynamics simulations. We construct the compression-limit phase diagram for several slit widths over a wide range of gigapascal-high lateral pressures. We observe the assembly of solid-like amorphous monolayer, bilayer, and trilayer phases, distinct from the ordered structures found in both pure bulk water and quasi-two-dimensional confined water. The underlying mechanism of dehydration, caused by the disruptive presence of ions, and the concomitant destruction of the long-range order of the encapsulating water hydrogen-bond network are critically analyzed. Orientational analyses of the constrained salt-water system reveal ties to interlayer water hydrogen bonding and the preferential arrangement of ion and water layers. Our results offer fresh insight into the formation and structural characteristics of the phases exhibited by nanoconfined salt water.
UR - https://www.scopus.com/pages/publications/85117735490
U2 - 10.1021/acs.jpcc.1c06410
DO - 10.1021/acs.jpcc.1c06410
M3 - Article
SN - 1932-7447
VL - 125
SP - 22283
EP - 22294
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 40
ER -