623 research outputs found
Theory and simulation of short-range models of globular protein solutions
We report theoretical and simulation studies of phase coexistence in model
globular protein solutions, based on short-range, central, pair potential
representations of the interaction among macro-particles. After reviewing our
previous investigations of hard-core Yukawa and generalised Lennard-Jones
potentials, we report more recent results obtained within a DLVO-like
description of lysozyme solutions in water and added salt. We show that a
one-parameter fit of this model based on Static Light Scattering and
Self-Interaction Chromatography data in the dilute protein regime, yields
demixing and crystallization curves in good agreement with experimental
protein-rich/protein-poor and solubility envelopes. The dependence of cloud and
solubility points temperature of the model on the ionic strength is also
investigated. Our findings highlight the minimal assumptions on the properties
of the microscopic interaction sufficient for a satisfactory reproduction of
the phase diagram topology of globular protein solutions.Comment: 17 pages, 8 figures, Proc. of Conference "Structural Arrest
Transitions in Colloidal Systems with Short-Range Attractions", Messina
(ITALY) 17-20 December 200
Theoretical description of phase coexistence in model C60
We have investigated the phase diagram of the Girifalco model of C60
fullerene in the framework provided by the MHNC and the SCOZA liquid state
theories, and by a Perturbation Theory (PT), for the free energy of the solid
phase. We present an extended assessment of such theories as set against a
recent Monte Carlo study of the same model [D. Costa et al, J. Chem. Phys.
118:304 (2003)]. We have compared the theoretical predictions with the
corresponding simulation results for several thermodynamic properties. Then we
have determined the phase diagram of the model, by using either the SCOZA, or
the MHNC, or the PT predictions for one of the coexisting phases, and the
simulation data for the other phase, in order to separately ascertain the
accuracy of each theory. It turns out that the overall appearance of the phase
portrait is reproduced fairly well by all theories, with remarkable accuracy as
for the melting line and the solid-vapor equilibrium. The MHNC and SCOZA
results for the liquid-vapor coexistence, as well as for the corresponding
critical points, are quite accurate. All results are discussed in terms of the
basic assumptions underlying each theory. We have selected the MHNC for the
fluid and the first-order PT for the solid phase, as the most accurate tools to
investigate the phase behavior of the model in terms of purely theoretical
approaches. The overall results appear as a robust benchmark for further
theoretical investigations on higher order C(n>60) fullerenes, as well as on
other fullerene-related materials, whose description can be based on a
modelization similar to that adopted in this work.Comment: RevTeX4, 15 pages, 7 figures; submitted to Phys. Rev.
Ab initio study of the vapour-liquid critical point of a symmetrical binary fluid mixture
A microscopic approach to the investigation of the behaviour of a symmetrical
binary fluid mixture in the vicinity of the vapour-liquid critical point is
proposed. It is shown that the problem can be reduced to the calculation of the
partition function of a 3D Ising model in an external field. For a square-well
symmetrical binary mixture we calculate the parameters of the critical point as
functions of the microscopic parameter r measuring the relative strength of
interactions between the particles of dissimilar and similar species. The
calculations are performed at intermediate () and moderately long
() intermolecular potential ranges. The obtained results agree
well with the ones of computer simulations.Comment: 14 pages, Latex2e, 5 eps-figures included, submitted to
J.Phys:Cond.Ma
Effective forces in colloidal mixtures: from depletion attraction to accumulation repulsion
Computer simulations and theory are used to systematically investigate how
the effective force between two big colloidal spheres in a sea of small spheres
depends on the basic (big-small and small-small) interactions. The latter are
modeled as hard-core pair potentials with a Yukawa tail which can be both
repulsive or attractive. For a repulsive small-small interaction, the effective
force follows the trends as predicted by a mapping onto an effective
non-additive hard-core mixture: both a depletion attraction and an accumulation
repulsion caused by small spheres adsorbing onto the big ones can be obtained
depending on the sign of the big-small interaction. For repulsive big-small
interactions, the effect of adding a small-small attraction also follows the
trends predicted by the mapping. But a more subtle ``repulsion through
attraction'' effect arises when both big-small and small-small attractions
occur: upon increasing the strength of the small-small interaction, the
effective potential becomes more repulsive. We have further tested several
theoretical methods against our computer simulations: The superposition
approximation works best for an added big-small repulsion, and breaks down for
a strong big-small attraction, while density functional theory is very accurate
for any big-small interaction when the small particles are pure hard-spheres.
The theoretical methods perform most poorly for small-small attractions.Comment: submitted to PRE; New version includes an important quantitative
correction to several of the simulations. The main conclusions remain
unchanged thoug
Recommended from our members
Fruit Development in Sweet Cherry
Fruits are an important source of vitamins, minerals and nutrients in the human diet. They also contain several compounds of nutraceutical importance that have significant antioxidant and anti-inflammatory roles, which can protect the consumer from diseases, such as cancer, and cardiovascular disease as well as having roles in reducing the build-up of LDL-cholesterol in blood plasma and generally reduce the risks of disease and age-related decline in health. Cherries contain high concentrations of bioactive compounds and minerals, including calcium, phosphorous, potassium and magnesium, and it is, therefore, unsurprising that cherry consumption has a positive impact on health. This review highlights the development of sweet cherry fruit, the health benefits of cherry consumption, and the options for increasing consumer acceptance and consumption
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Options for the generation of seedless cherry, the ultimate snacking product
Cherry fruit contain a large stone and seed, making processing of the fruit laborious and consumption by the consumer challenging, inconvenient to eat ‘on the move’ and potentially dangerous for children. Availability of fruit lacking the stone and seed would be potentially transformative for the cherry industry since such fruit would be easier to process and would increase consumer demand because of the potential reduction in costs. This review will explore the background of seedless fruit, in the context of the ambition to produce the first seedless cherry, carry out an in-depth analysis of the current literature around parthenocarpy in fruit and discuss the available technology and potential for producing seedless cherry fruit as an ‘ultimate snacking product’ for the 21st century
Phase behavior and material properties of hollow nanoparticles
Effective pair potentials for hollow nanoparticles like the ones made from
carbon (fullerenes) or metal dichalcogenides (inorganic fullerenes) consist of
a hard core repulsion and a deep, but short-ranged, van der Waals attraction.
We investigate them for single- and multi-walled nanoparticles and show that in
both cases, in the limit of large radii the interaction range scales inversely
with the radius, , while the well depth scales linearly with . We predict
the values of the radius and the wall thickness at which the gas-liquid
coexistence disappears from the phase diagram. We also discuss unusual material
properties of the solid, which include a large heat of sublimation and a small
surface energy.Comment: Revtex, 13 pages with 8 Postscript files included, submitted to Phys.
Rev.
Phase behaviour of additive binary mixtures in the limit of infinite asymmetry
We provide an exact mapping between the density functional of a binary
mixture and that of the effective one-component fluid in the limit of infinite
asymmetry. The fluid of parallel hard cubes is thus mapped onto that of
parallel adhesive hard cubes. Its phase behaviour reveals that demixing of a
very asymmetric mixture can only occur between a solvent-rich fluid and a
permeated large particle solid or between two large particle solids with
different packing fractions. Comparing with hard spheres mixtures we conclude
that the phase behaviour of very asymmetric hard-particle mixtures can be
determined from that of the large component interacting via an adhesive-like
potential.Comment: Full rewriting of the paper (also new title). 4 pages, LaTeX, uses
revtex, multicol, epsfig, and amstex style files, to appear in Phys. Rev. E
(Rapid Comm.
Implementation of the Hierarchical Reference Theory for simple one-component fluids
Combining renormalization group theoretical ideas with the integral equation
approach to fluid structure and thermodynamics, the Hierarchical Reference
Theory is known to be successful even in the vicinity of the critical point and
for sub-critical temperatures. We here present a software package independent
of earlier programs for the application of this theory to simple fluids
composed of particles interacting via spherically symmetrical pair potentials,
restricting ourselves to hard sphere reference systems. Using the hard-core
Yukawa potential with z=1.8/sigma for illustration, we discuss our
implementation and the results it yields, paying special attention to the core
condition and emphasizing the decoupling assumption's role.Comment: RevTeX, 16 pages, 2 figures. Minor changes, published versio
HIPEC after Interval Debulking Surgery as Best Clinical Practice in Ovarian Cancer Patients: Case Series and Literature Review
Background: Hyperthermic intraperitoneal chemotherapy (HIPEC) combined with interval debulking surgery (IDS) constitutes an adjunctive treatment strategy in advanced ovarian cancer (AOC). This approach is based on the concept of perfusing chemotherapy targeting directly the site of residual tumor after optimal surgical debulking. It improves patients' outcome in terms of overall survival (OS) and disease free survival (DFS). The correct selection of patients eligible for IDS + HIPEC is crucial: in particular, they must have shown a good response to neoadjuvant chemotherapy (NACT) and have a good performance status (PS). The application of HIPEC at the end of debulking does not seem to increase neither the rate of intra/postoperative complications nor the time of hospitalization. Clinical Cases: After approving an internal protocol for the application of HIPEC in our hospital, we have submitted four patients to IDS + HIPEC in the past 12 months. One of these patients underwent a minimally invasive procedure. No intra- or postoperative complications were observed. Results: All patients underwent IDS + HIPEC after being assessed as eligible and after showing a good response to NACT. In the course of IDS in all cases complete debulking was achieved. No patient developed intra- or postoperative complications. Conclusions: The addition of HIPEC to interval debulking surgery should be offered to all eligible patients, considering that the association of HIPEC to IDS seems to improve patients' outcomes in terms of OS and DFS, without increasing post-operative morbidity
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