2,282 research outputs found
Histogram analysis as a method for determining the line tension by Monte-Carlo simulations
A method is proposed for determining the line tension, which is the main
physical characteristic of a three-phase contact region, by Monte-Carlo (MC)
simulations. The key idea of the proposed method is that if a three-phase
equilibrium involves a three-phase contact region, the probability distribution
of states of a system as a function of two order parameters depends not only on
the surface tension, but also on the line tension. This probability
distribution can be obtained as a normalized histogram by appropriate MC
simulations, so one can use the combination of histogram analysis and
finite-size scaling to study the properties of a three phase contact region.
Every histogram and results extracted therefrom will depend on the size of the
simulated system. Carrying out MC simulations for a series of system sizes and
extrapolating the results, obtained from the corresponding series of
histograms, to infinite size, one can determine the line tension of the three
phase contact region and the interfacial tensions of all three interfaces (and
hence the contact angles) in an infinite system. To illustrate the proposed
method, it is applied to the three-dimensional ternary fluid mixture, in which
molecular pairs of like species do not interact whereas those of unlike species
interact as hard spheres. The simulated results are in agreement with
expectations
Sedimentation of a two-dimensional colloidal mixture exhibiting liquid-liquid and gas-liquid phase separation: a dynamical density functional theory study
We present dynamical density functional theory results for the time evolution
of the density distribution of a sedimenting model two-dimensional binary
mixture of colloids. The interplay between the bulk phase behaviour of the
mixture, its interfacial properties at the confining walls, and the
gravitational field gives rise to a rich variety of equilibrium and
non-equilibrium morphologies. In the fluid state, the system exhibits both
liquid-liquid and gas-liquid phase separation. As the system sediments, the
phase separation significantly affects the dynamics and we explore situations
where the final state is a coexistence of up to three different phases. Solving
the dynamical equations in two-dimensions, we find that in certain situations
the final density profiles of the two species have a symmetry that is different
from that of the external potentials, which is perhaps surprising, given the
statistical mechanics origin of the theory. The paper concludes with a
discussion on this
A paediatric telecardiology service for district hospitals in south-east England: an observational study.
The attached article is a Publisher version of the final published version which may be accessed at the link below. Copyright © 2010 BMJ Publishing Group Ltd & Royal College of Paediatrics and Child Health. All rights reservedOBJECTIVES: To compare caseloads of new patients assessed by paediatric cardiologists face-to-face or during teleconferences, and assess NHS costs for the alternative referral arrangements. DESIGN: Prospective cohort study over 15 months. SETTING: Four district hospitals in south-east England and a London paediatric cardiology centre. PATIENTS: Babies and children. INTERVENTION: A telecardiology service introduced alongside outreach clinics. MEASUREMENTS: Clinical outcomes and mean NHS costs per patient. RESULTS: 266 new patients were studied: 75 had teleconsultations (19 of 42 newborns and 56 of 224 infants and children). Teleconsultation patients generally were younger (49% being under 1 year compared with 32% seen personally (p = 0.025)) and their symptoms were not as severe. A cardiac intervention was undertaken immediately or planned for five telemedicine patients (7%) and 30 conventional patients (16%). However, similar proportions of patients were discharged after being assessed (32% telemedicine and 39% conventional). During scheduled teleconferences the mean duration of time per patient in sessions involving real-time echocardiography was 14.4 min, and 8.5 min in sessions where pre-recorded videos were transmitted. Mean cost comparisons for telemedicine and face-to-face patients over 14-day and 6-month follow-up showed the telecardiology service to be cost-neutral for the three hospitals with infrequently-held outreach clinics (1519 UK pounds vs 1724 UK pounds respectively after 14 days). CONCLUSION: Paediatric cardiology centres with small cadres of specialists are under pressure to cope with ever-expanding caseloads of new patients with suspected anomalies. Innovative use of telecardiology alongside conventional outreach services should suitably, and economically, enhance access to these specialists.The Department of Health and the Charitable Funds Committee of the Royal Brompton and Harefield NHS Trust funded the project
Balancing Local Order and Long-Ranged Interactions in the Molecular Theory of Liquid Water
A molecular theory of liquid water is identified and studied on the basis of
computer simulation of the TIP3P model of liquid water. This theory would be
exact for models of liquid water in which the intermolecular interactions
vanish outside a finite spatial range, and therefore provides a precise
analysis tool for investigating the effects of longer-ranged intermolecular
interactions. We show how local order can be introduced through quasi-chemical
theory. Long-ranged interactions are characterized generally by a conditional
distribution of binding energies, and this formulation is interpreted as a
regularization of the primitive statistical thermodynamic problem. These
binding-energy distributions for liquid water are observed to be unimodal. The
gaussian approximation proposed is remarkably successful in predicting the
Gibbs free energy and the molar entropy of liquid water, as judged by
comparison with numerically exact results. The remaining discrepancies are
subtle quantitative problems that do have significant consequences for the
thermodynamic properties that distinguish water from many other liquids. The
basic subtlety of liquid water is found then in the competition of several
effects which must be quantitatively balanced for realistic results.Comment: 8 pages, 6 figure
Local structure of Liquid-Vapour Interfaces
The structure of a simple liquid may be characterised in terms of ground
state clusters of small numbers of atoms of that same liquid. Here we use this
sensitive structural probe to consider the effect of a liquid-vapour interface
upon the liquid structure. At higher temperatures (above around half the
critical temperature) we find that the predominant effect of the interface is
to reduce the local density, which significantly suppresses the local cluster
populations. At lower temperatures, however, pronounced interfacial layering is
found. This appears to be connected with significant orientational ordering of
clusters based on 3- and 5-membered rings, with the rings aligning
perpendicular and parallel to the interface respectively. At all temperatures,
we find that the population of five-fold symmetric structures is suppressed,
rather than enhanced, close to the interface.Comment: 10 pages, 8 figures, accepted for publication by Molecular Physic
A Triangular Tessellation Scheme for the Adsorption Free Energy at the Liquid-Liquid Interface: Towards Non-Convex Patterned Colloids
We introduce a new numerical technique, namely triangular tessellation, to
calculate the free energy associated with the adsorption of a colloidal
particle at a flat interface. The theory and numerical scheme presented here
are sufficiently general to handle non-convex patchy colloids with arbitrary
surface patterns characterized by a wetting angle, e.g., amphiphilicity. We
ignore interfacial deformation due to capillary, electrostatic, or
gravitational forces, but the method can be extended to take such effects into
account. It is verified that the numerical method presented is accurate and
sufficiently stable to be applied to more general situations than presented in
this paper. The merits of the tessellation method prove to outweigh those of
traditionally used semi-analytic approaches, especially when it comes to
generality and applicability.Comment: 21 pages, 11 figures, 0 table
Solvent-free coarse-grained lipid model for large-scale simulations
A coarse-grained molecular model, which consists of a spherical particle and
an orientation vector, is proposed to simulate lipid membrane on a large length
scale. The solvent is implicitly represented by an effective attractive
interaction between particles. A bilayer structure is formed by
orientation-dependent (tilt and bending) potentials. In this model, the
membrane properties (bending rigidity, line tension of membrane edge, area
compression modulus, lateral diffusion coefficient, and flip-flop rate) can be
varied over broad ranges. The stability of the bilayer membrane is investigated
via droplet-vesicle transition. The rupture of the bilayer and worm-like
micelle formation can be induced by an increase in the spontaneous curvature of
the monolayer membrane.Comment: 13 pages, 19 figure
Lattice Boltzmann method with self-consistent thermo-hydrodynamic equilibria
Lattice kinetic equations incorporating the effects of external/internal
force fields via a shift of the local fields in the local equilibria, are
placed within the framework of continuum kinetic theory. The mathematical
treatment reveals that, in order to be consistent with the correct
thermo-hydrodynamical description, temperature must also be shifted, besides
momentum. New perspectives for the formulation of thermo-hydrodynamic lattice
kinetic models of non-ideal fluids are then envisaged. It is also shown that on
the lattice, the definition of the macroscopic temperature requires the
inclusion of new terms directly related to discrete effects. The theoretical
treatment is tested against a controlled case with a non ideal equation of
state.Comment: 10 pages, 1 figur
Local orientations of fluctuating fluid interfaces
Thermal fluctuations cause the local normal vectors of fluid interfaces to
deviate from the vertical direction defined by the flat mean interface
position. This leads to a nonzero mean value of the corresponding polar tilt
angle which renders a characterization of the thermal state of an interface.
Based on the concept of an effective interface Hamiltonian we determine the
variances of the local interface position and of its lateral derivatives. This
leads to the probability distribution functions for the metric of the interface
and for the tilt angle which allows us to calculate its mean value and its mean
square deviation. We compare the temperature dependences of these quantities as
predicted by the simple capillary wave model, by an improved phenomenological
model, and by the microscopic effective interface Hamiltonian derived from
density functional theory. The mean tilt angle discriminates clearly between
these theoretical approaches and emphasizes the importance of the variation of
the surface tension at small wave lengths. Also the tilt angle two-point
correlation function is determined which renders an additional structural
characterization of interfacial fluctuations. Various experimental accesses to
measure the local orientational fluctuations are discussed.Comment: 29 pages, 12 figure
Solvent mediated interactions between model colloids and interfaces: A microscopic approach
We determine the solvent mediated contribution to the effective potentials
for model colloidal or nano- particles dispersed in a binary solvent that
exhibits fluid-fluid phase separation. Using a simple density functional theory
we calculate the density profiles of both solvent species in the presence of
the `colloids', which are treated as external potentials, and determine the
solvent mediated (SM) potentials. Specifically, we calculate SM potentials
between (i) two colloids, (ii) a colloid and a planar fluid-fluid interface,
and (iii) a colloid and a planar wall with an adsorbed wetting film. We
consider three different types of colloidal particles: colloid A which prefers
the bulk solvent phase rich in species 2, colloid C which prefers the solvent
phase rich in species 1, and `neutral' colloid B which has no strong preference
for either phase, i.e. the free energies to insert the colloid into either of
the coexisting bulk phases are almost equal. When a colloid which has a
preference for one of the two solvent phases is inserted into the disfavored
phase at statepoints close to coexistence a thick adsorbed `wetting' film of
the preferred phase may form around the colloids. The presence of the adsorbed
film has a profound influence on the form of the SM potentials.Comment: 17 Pages, 13 Figures. Accepted for publication in Journal of Chemical
Physic
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