The Journal of Chemical Physics: статья Игоря Артюхова и др.
В июльском выпуске журнала The Journal of Chemical Physics, issue 3, vol.141 вышла статья директора по науке ООО "КриоРус" Игоря Артюхова и его коллег, посвященная исследованию криопротекторных свойств инертных газов, в частности, ксенона:
"Can xenon in water inhibit ice growth? Molecular dynamics of phase transitions in water–Xe system"
Vasilii I. Artyukhov, Alexander Yu. Pulver, Alex Peregudov and Igor Artyuhov.
Abstract:
Motivated by recent experiments showing the promise of noble gases as cryoprotectants, we perform molecular dynamics modeling of phase transitions in water with xenon under cooling. We follow the structure and dynamics of xenon water solution as a function of temperature.Homogeneous nucleation of clathrate hydrate phase is observed and characterized. As the temperature is further reduced we observe hints of dissociation of clathrate due to strongerhydrophobic hydration, pointing towards a possible instability of clathrate at cryogenic temperatures and conversion to an amorphous phase comprised of “xenon + hydration shell” Xe·(H2O)21.5 clusters. Simulations of ice–xenon solution interface in equilibrium and during icegrowth reveal the effects of xenon on the ice–liquid interface, where adsorbed xenon causes roughening of ice surface but does not preferentially form clathrate. These results provide evidence against the ice-blocker mechanism of xenon cryoprotection.
Article outline:
I. INTRODUCTION
II. COMPUTATIONAL DETAILS
A. Simulation method and models
B. System preparation and simulation protocols
III. RESULTS
A. Liquid-phase simulations
1. Structure and dynamics of xenon solution
2. Cooling of xenon solution
B. Two-phase simulations
1. Equilibrium structure of the interface
2. Ice growth in the presence of xenon
IV. DISCUSSION
V. CONCLUSIONS
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