7,025 research outputs found
Dynamical density functional theory for dense atomic liquids
Starting from Newton's equations of motion, we derive a dynamical density
functional theory (DDFT) applicable to atomic liquids. The theory has the
feature that it requires as input the Helmholtz free energy functional from
equilibrium density functional theory. This means that, given a reliable
equilibrium free energy functional, the correct equilibrium fluid density
profile is guaranteed. We show that when the isothermal compressibility is
small, the DDFT generates the correct value for the speed of sound in a dense
liquid. We also interpret the theory as a dynamical equation for a coarse
grained fluid density and show that the theory can be used (making further
approximations) to derive the standard mode coupling theory that is used to
describe the glass transition. The present theory should provide a useful
starting point for describing the dynamics of inhomogeneous atomic fluids.Comment: 14 pages, accepted for publication in J. Phys.: Condens. Matte
Mean-field dynamical density functional theory
We examine the out-of-equilibrium dynamical evolution of density profiles of
ultrasoft particles under time-varying external confining potentials in three
spatial dimensions. The theoretical formalism employed is the dynamical density
functional theory (DDFT) of Marini Bettolo Marconi and Tarazona [J. Chem. Phys.
{\bf 110}, 8032 (1999)], supplied by an equilibrium excess free energy
functional that is essentially exact. We complement our theoretical analysis by
carrying out extensive Brownian Dynamics simulations. We find excellent
agreement between theory and simulations for the whole time evolution of
density profiles, demonstrating thereby the validity of the DDFT when an
accurate equilibrium free energy functional is employed.Comment: 8 pagers, 4 figure
Static and Dynamic Properties of Type-II Composite Fermion Wigner Crystals
The Wigner crystal of composite fermions is a strongly correlated state of
complex emergent particles, and therefore its unambiguous detection would be of
significant importance. Recent observation of optical resonances in the
vicinity of filling factor {\nu} = 1/3 has been interpreted as evidence for a
pinned Wigner crystal of composite fermions [Zhu et al., Phys. Rev. Lett. 105,
126803 (2010)]. We evaluate in a microscopic theory the shear modulus and the
magnetophonon and magnetoplasmon dispersions of the composite fermion Wigner
crystal in the vicinity of filling factors 1/3, 2/5, and 3/7. We determine the
region of stability of the crystal phase, and also relate the frequency of its
pinning mode to that of the corresponding electron crystal near integer
fillings. These results are in good semiquantitative agreement with experiment,
and therefore support the identification of the optical resonance as the
pinning mode of the composite fermions Wigner crystal. Our calculations also
bring out certain puzzling features, such as a relatively small melting
temperature for the composite fermion Wigner crystal, and also suggest a higher
asymmetry between Wigner crystals of composite fermion particles and holes than
that observed experimentally.Comment: Composite Fermion Wigner Crystal; 14 pages, 9 figure
Intrinsic point defects and volume swelling in ZrSiO4 under irradiation
The effects of high concentration of point defects in crystalline ZrSiO4 as
originated by exposure to radiation, have been simulated using first principles
density functional calculations. Structural relaxation and vibrational studies
were performed for a catalogue of intrinsic point defects, with different
charge states and concentrations. The experimental evidence of a large
anisotropic volume swelling in natural and artificially irradiated samples is
used to select the subset of defects that give similar lattice swelling for the
concentrations studied, namely interstitials of O and Si, and the anti-site
Zr(Si), Calculated vibrational spectra for the interstitials show additional
evidence for the presence of high concentrations of some of these defects in
irradiated zircon.Comment: 9 pages, 7 (color) figure
Criticality and phase separation in a two-dimensional binary colloidal fluid induced by the solvent critical behavior
We present an experimental and theoretical study of the phase behavior of a
binary mixture of colloids with opposite adsorption preferences in a critical
solvent. As a result of the attractive and repulsive critical Casimir forces,
the critical fluctuations of the solvent lead to a further critical point in
the colloidal system, i.e. to a critical colloidal-liquid--colloidal-liquid
demixing phase transition which is controlled by the solvent temperature. Our
experimental findings are in good agreement with calculations based on a simple
approximation for the free energy of the system.Comment: 5 pages, 5 figures, to be published in Europhysics Letter
Phase separation in fluids exposed to spatially periodic external fields
We consider the liquid-vapor type phase transition for fluids confined within
spatially periodic external fields. For a fluid in d=3 dimensions, the periodic
field induces an additional phase, characterized by large density modulations
along the field direction. At the triple point, all three phases (modulated,
vapor, and liquid) coexist. At temperatures slightly above the triple point and
for low (high) values of the chemical potential, two-phase coexistence between
the modulated phase and the vapor (liquid) is observed. We study this
phenomenon using computer simulations and mean-field theory for the Ising
model. The theory shows that, in order for the modulated phase to arise, the
field wavelength must exceed a threshold value. We also find an extremely low
tension of the interface between the modulated phase and the vapor/liquid
phases. The tension is of the order 10^{-4} kB T per squared lattice spacing,
where kB is the Boltzmann constant, and T the temperature. In order to detect
such low tensions, a new simulation method is proposed. We also consider the
case of d=2 dimensions. The modulated phase then does not survive, leading to a
radically different phase diagram.Comment: 11 pages, 14 figure
Thermodynamically consistent description of the hydrodynamics of free surfaces covered by insoluble surfactants of high concentration
In this paper we propose several models that describe the dynamics of liquid
films which are covered by a high concentration layer of insoluble surfactant.
First, we briefly review the 'classical' hydrodynamic form of the coupled
evolution equations for the film height and surfactant concentration that are
well established for small concentrations. Then we re-formulate the basic model
as a gradient dynamics based on an underlying free energy functional that
accounts for wettability and capillarity. Based on this re-formulation in the
framework of nonequilibrium thermodynamics, we propose extensions of the basic
hydrodynamic model that account for (i) nonlinear equations of state, (ii)
surfactant-dependent wettability, (iii) surfactant phase transitions, and (iv)
substrate-mediated condensation. In passing, we discuss important differences
to most of the models found in the literature.Comment: 31 pages, 2 figure
Revision of basal macropodids from the Riversleigh World Heritage Area with descriptions of new material of Ganguroo bilamina Cooke, 1997 and a new species
The relationship of basal macropodids (Marsupialia: Macropodoidea) from the Oligo-Miocene of Australia have been unclear. Here, we describe a new species from the Bitesantennary Site within the Riversleigh's World Heritage Area (WHA), Ganguroo bites n. sp., new cranial and dental material of G. bilamina, and reassess material previously described as Bulungamaya delicata and 'Nowidgee matrix'. We performed a metric analysis of dental measurements on species of Thylogale which we then used, in combination with morphological features, to determine species boundaries in the fossils. We also performed a phylogenetic analysis to clarify the relationships of basal macropodid species within Macropodoidea. Our results support the distinction of G. bilamina, G. bites and B. delicata, but 'Nowidgee matrix' appears to be a synonym of B. delicata. The results of our phylogenetic analysis are inconclusive, but dental and cranial features suggest a close affinity between G. bilamina and macropodids. Finally, we revise the current understanding of basal macropodid diversity in Oligocene and Miocene sites at Riversleigh WHA
The oldest fossil record of bandicoots (Marsupialia; Peramelemorphia) from the late Oligocene of Australia
Two new late Oligocene representatives of the marsupial order Peramelemorphia (bandicoots and bilbies) from the Etadunna Formation of South Australia are described here. Bulungu muirheadae sp. nov., from Zone B (Ditjimanka Local Fauna [LF]), is represented by several dentaries and isolated upper and lower molars. Bulungu campbelli sp. nov., from Zone C (Ngapakaldi LF), is represented by a single dentary and maxilla. Together, they represent the oldest fossil bandicoots described to date. Both are small (estimated body mass o
Implementing medical revalidation in the United Kingdom: Findings about organisational changes and impacts from a survey of Responsible Officers.
Objective To describe the implementation of medical revalidation in healthcare organisations in the United Kingdom and to examine reported changes and impacts on the quality of care. Design A cross-sectional online survey gathering both quantitative and qualitative data about structures and processes for medical revalidation and wider quality management in the organisations which employ or contract with doctors (termed 'designated bodies') from the senior doctor in each organisation with statutory responsibility for medical revalidation (termed the 'Responsible Officer'). Setting United Kingdom Participants Responsible Officers in designated bodies in the United Kingdom. Five hundred and ninety-five survey invitations were sent and 374 completed surveys were returned (63%). Main outcome measures The role of Responsible Officers, the development of organisational mechanisms for quality assurance or improvement, decision-making on revalidation recommendations, impact of revalidation and mechanisms for quality assurance or improvement on clinical practice and suggested improvements to revalidation arrangements. Results Responsible Officers report that revalidation has had some impacts on the way medical performance is assured and improved, particularly strengthening appraisal and oversight of quality within organisations and having some impact on clinical practice. They suggest changes to make revalidation less 'one size fits all' and more responsive to individual, organisational and professional contexts. Conclusions Revalidation appears primarily to have improved systems for quality improvement and the management of poor performance to date. There is more to be done to ensure it produces wider benefits, particularly in relation to doctors who already perform well
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