Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534
Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534
Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534
Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534
Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534
Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534
Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534
Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534
Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534
Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534
Warning: imagejpeg(C:\Inetpub\vhosts\kidney.de\httpdocs\phplern\26933681
.jpg): Failed to open stream: No such file or directory in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 117 Sci+Adv
2016 ; 2
(2
): e1501010
Nephropedia Template TP
gab.com Text
Twit Text FOAVip
Twit Text #
English Wikipedia
A new phase diagram of water under negative pressure: The rise of the
lowest-density clathrate s-III
#MMPMID26933681
Huang Y
; Zhu C
; Wang L
; Cao X
; Su Y
; Jiang X
; Meng S
; Zhao J
; Zeng XC
Sci Adv
2016[Feb]; 2
(2
): e1501010
PMID26933681
show ga
Ice and ice clathrate are not only omnipresent across polar regions of Earth or
under terrestrial oceans but also ubiquitous in the solar system such as on
comets, asteroids, or icy moons of the giant planets. Depending on the
surrounding environment (temperature and pressure), ice alone exhibits an
exceptionally rich and complicated phase diagram with 17 known crystalline
polymorphs. Water molecules also form clathrate compounds with inclusion of guest
molecules, such as cubic structure I (s-I), cubic structure II (s-II), hexagonal
structure H (s-H), tetragonal structure T (s-T), and tetragonal structure K
(s-K). Recently, guest-free clathrate structure II (s-II), also known as ice XVI
located in the negative-pressure region of the phase diagram of water, is
synthesized in the laboratory and motivates scientists to reexamine other ice
clathrates with low density. Using extensive Monte Carlo packing algorithm and
dispersion-corrected density functional theory optimization, we predict a
crystalline clathrate of cubic structure III (s-III) composed of two large
icosihexahedral cavities (8(6)6(8)4(12)) and six small decahedral cavities
(8(2)4(8)) per unit cell, which is dynamically stable by itself and can be fully
stabilized by encapsulating an appropriate guest molecule in the large cavity. A
new phase diagram of water ice with TIP4P/2005 (four-point transferable
intermolecular potential/2005) model potential is constructed by considering a
variety of candidate phases. The guest-free s-III clathrate with ultralow density
overtakes s-II and s-H phases and emerges as the most stable ice polymorph in the
pressure region below -5834 bar at 0 K and below -3411 bar at 300 K.