9,279 research outputs found
The phase diagram of ice: a quasi-harmonic study based on a flexible water model
The phase diagram of ice is studied by a quasi-harmonic approximation. The
free energy of all experimentally known ice phases has been calculated with the
flexible q-TIP4P/F model of water. The only exception is the high pressure ice
X, in which the presence of symmetric O-H-O bonds prevents its modeling with
this empirical interatomic potential. The simplicity of our approach allows us
to study ice phases at state points of the T-P plane that have been omitted in
previous simulations using free energy methods based on thermodynamic
integration. The effect in the phase diagram of averaging the proton disorder
that appears in several ice phases has been studied. It is found particularly
relevant for ice III, at least for cell sizes typically used in phase
coexistence simulations. New insight into the capability of the employed water
model to describe the coexistence of ice phases is presented. We find that the
H-ordered ices IX and XIV, as well as the H-disordered ice XII, are
particularly stable for this water model. This fact disagrees with experimental
data. The unexpected large stability of ice IX is a property related to the
TIP4P-character of the water model. Only after omission of these three stable
ice phases, the calculated phase diagram becomes in reasonable qualitative
agreement to the experimental one in the T-P region corresponding to ice Ih,
II, III, V, and VI. The calculation of the phase diagram in the quantum and
classical limits shows that the most important quantum effect is the
stabilization of ice II due to its lower zero-point energy when compared to
that one of ices Ih, III, and V.Comment: 13 pages, 8 figures, 5 table
Taming of Modulation Instability by Spatio-Temporal Modulation of the Potential
Spontaneous pattern formation in a variety of spatially extended nonlinear
system always occurs through a modulation instability: homogeneous state of the
system becomes unstable with respect to growing modulation modes. Therefore,
the manipulation of the modulation instability is of primary importance in
controlling and manipulating the character of spatial patterns initiated by
that instability. We show that the spatio-temporal periodic modulation of the
potential of the spatially extended system results in a modification of its
pattern forming instability. Depending on the modulation character the
instability can be partially suppressed, can change its spectrum (for instance
the long wave instability can transform into short wave instability), can split
into two, or can be completely eliminated. The latter result is of especial
practical interest, as can be used to stabilize the intrinsically unstable
system. The result bears general character, as it is shown here on a universal
model of Complex Ginzburg-Landau equations in one and two spatial dimension
(and time). The physical mechanism of instability suppression can be applied to
a variety of intrinsically unstable dissipative systems, like self-focusing
lasers, reaction-diffusion systems, as well as in unstable conservative
systems, like attractive Bose Einstein condensates.Comment: 5 pages, 4 figures, 1 supplementary video fil
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