Machine learning accelerates quantum mechanics predictions of molecular crystals
Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
Fundamentals of freeze desalination: Critical review of ion inclusion and rejection studies from molecular dynamics perspective
As water needs and shortages increase, so has focus on freeze desalination as a potential
solution to lower cost and more efficient desalination systems. At the molecular level, freeze …
solution to lower cost and more efficient desalination systems. At the molecular level, freeze …
Simulating water with rigid non-polarizable models: a general perspective
Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …
rigid non-polarizable models. Since these models describe water interactions in an …
Formation and properties of ice XVI obtained by emptying a type sII clathrate hydrate
A Falenty, TC Hansen, WF Kuhs - Nature, 2014 - nature.com
Gas hydrates are ice-like solids, in which guest molecules or atoms are trapped inside
cages formed within a crystalline host framework (clathrate) of hydrogen-bonded water …
cages formed within a crystalline host framework (clathrate) of hydrogen-bonded water …
Understanding water's anomalies with locally favoured structures
Water is a complex liquid that displays a surprising array of unusual properties, the most
famous being the density maximum at about 4° C. The origin of these anomalies is still a …
famous being the density maximum at about 4° C. The origin of these anomalies is still a …
Determining the three-phase coexistence line in methane hydrates using computer simulations
Molecular dynamics simulations have been performed to estimate the three-phase (solid
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …
hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary …
The polymorphism of ice: five unresolved questions
Our recent discovery of three new phases of ice has increased the total number of known
distinct polymorphs of ice to fifteen. In this Perspective article, we give a brief account of …
distinct polymorphs of ice to fifteen. In this Perspective article, we give a brief account of …
A methane− water model for coarse-grained simulations of solutions and clathrate hydrates
LC Jacobson, V Molinero - The Journal of Physical Chemistry B, 2010 - ACS Publications
Methane is the prototypic hydrophobic molecule; it has an extremely low solubility in liquid
water that leads to phase segregation. On the other hand, at moderate pressures and room …
water that leads to phase segregation. On the other hand, at moderate pressures and room …
Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology
The direct phase coexistence method is used for the determination of the three-phase
coexistence line of sI methane hydrates. Molecular dynamics (MD) simulations are carried …
coexistence line of sI methane hydrates. Molecular dynamics (MD) simulations are carried …
Anomalies in bulk supercooled water at negative pressure
G Pallares, M El Mekki Azouzi… - Proceedings of the …, 2014 - National Acad Sciences
Water anomalies still defy explanation. In the supercooled liquid, many quantities, for
example heat capacity and isothermal compressibility κ T, show a large increase. The …
example heat capacity and isothermal compressibility κ T, show a large increase. The …