10,575 research outputs found
Generating functionals, consistency, and uniqueness in the integral equation theory of liquids
We discuss and illustrate through numerical examples the relations between
generating functionals, thermodynamic consistency (in particular the
virial-free energy one), and uniqueness of the solution, in the integral
equation theory of liquids. We propose a new approach for deriving closures
automatically satisfying such characteristics. Results from a first exploration
of this program are presented and discussed.Comment: 27 pages, 5 figure
Computer simulation study of the closure relations in hard sphere fluids
We study, using Monte Carlo simulations, the cavity and the bridge functions
of various hard sphere fluids: one component system, equimolar additive and non
additive binary mixtures. In particular, we numerically check the assumption of
local dependency of the bridge functions from the indirect correlation
functions, on which most of the existing integral equation theories hinge. We
find that this condition can be violated either in the region around the first
and second neighbors shell, or inside the hard core, for the systems here
considered. The violations manifest themselves clearly in the so called
Duh-Haymet plots of the bridge functions versus the indirect correlation
functions and become amplified as the coupling of the system increases.Comment: 24 pages, 13 figure
A fully polarizable and dissociable potential for water
A new classical interaction potential for water simulations is presented.
Water is modeled as a fully dissociable set of atoms with a point dipole,
determined self-consistently, on every oxygen atom. The oxygen polarizability
is not fixed but depends on the geometry of the system. We show that, in spite
of the limited number of free parameters, the model reproduces the geometrical
and vibrational properties of microclusters in a satisfactory way
Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures
We reveal the existence of systematic variations of isobaric fragility in
different supercooled Lennard-Jones binary mixtures by performing molecular
dynamics simulations. The connection between fragility and local structures in
the bulk is analyzed by means of a Voronoi construction. We find that clusters
of particles belonging to locally preferred structures form slow, long-lived
domains, whose spatial extension increases by decreasing temperature. As a
general rule, a more rapid growth, upon supercooling, of such domains is
associated to a more pronounced super-Arrhenius behavior, hence to a larger
fragility.Comment: 14 pages, 14 figures, minor revisions, one figure adde
Understanding fragility in supercooled Lennard-Jones mixtures. II. Potential energy surface
We numerically investigated the connection between isobaric fragility and the
properties of high-order stationary points of the potential energy surface in
different supercooled Lennard-Jones mixtures. The increase of effective
activation energies upon supercooling appears to be driven by the increase of
average potential energy barriers measured by the energy dependence of the
fraction of unstable modes. Such an increase is sharper, the more fragile is
the mixture. Correlations between fragility and other properties of high-order
stationary points, including the vibrational density of states and the
localization features of unstable modes, are also discussed.Comment: 13 pages, 13 figures, minor revisions, one figure adde
Optimized random phase approximations for arbitrary reference systems: extremum conditions and thermodynamic consistence
The optimized random phase approximation (ORPA) for classical liquids is
re-examined in the framework of the generating functional approach to the
integral equations. We show that the two main variants of the approximation
correspond to the addition of the same correction to two different first order
approximations of the homogeneous liquid free energy. Furthermore, we show that
it is possible to consistently use the ORPA with arbitrary reference systems
described by continuous potentials and that the same approximation is
equivalent to a particular extremum condition for the corresponding generating
functional. Finally, it is possible to enforce the thermodynamic consistence
between the thermal and the virial route to the equation of state by requiring
the global extremum condition on the generating functional.Comment: 8 pages, RevTe
Stability of the iterative solutions of integral equations as one phase freezing criterion
A recently proposed connection between the threshold for the stability of the
iterative solution of integral equations for the pair correlation functions of
a classical fluid and the structural instability of the corresponding real
fluid is carefully analyzed. Direct calculation of the Lyapunov exponent of the
standard iterative solution of HNC and PY integral equations for the 1D hard
rods fluid shows the same behavior observed in 3D systems. Since no phase
transition is allowed in such 1D system, our analysis shows that the proposed
one phase criterion, at least in this case, fails. We argue that the observed
proximity between the numerical and the structural instability in 3D originates
from the enhanced structure present in the fluid but, in view of the arbitrary
dependence on the iteration scheme, it seems uneasy to relate the numerical
stability analysis to a robust one-phase criterion for predicting a
thermodynamic phase transition.Comment: 11 pages, 2 figure
Near-infrared spectroscopy study of tourniquet-induced forearm ischaemia in patients with coronary artery disease
Near-Infrared Spectroscopy (NIR) can be employed to monitor local changes in haemodynamics and oxygenation of human tissues. A preliminary study has been performed in order to evaluate the NIRS transmittance response to induced forearm ischaemia in patients with coronary artery disease (CAD). The population consists in 40 patients with cardiovascular risk factors and angiographically documented CAD, compared to a group of 13 normal subjects. By inflating and subsequently deflating a cuff placed around the patient arm, an ischaemia has been induced and released, and the patients have been observed until recovery of the basal conditions. A custom LAIRS spectrometer (IRIS) has been used to collect the backscattered light intensities from the patient forearm throughout the ischaemic and the recovery phase. The time dependence of the near-infrared transmittance on the control group is consistent with the available literature. On the contrary, the magnitude and dynamics of the NIRS signal on the CAD patients show deviations from the documented normal behavior, which can be tentatively attributed to abnormal vessel stiffness. These preliminary results, while validating the performance of the IRIS spectrometer, are strongly conducive towards the applicability of the NIRS technique to ischaemia analysis and to endothelial dysfunction characterization in CAD patients with cardiovascular risk factors.Publisher PD
Effect of Finnsheep crossbreeding on Lamon sheep performance: in vivo traits
The objective of this trial was the comparison of the in vivo traits of Lamon (L), a local meat breed of the Eastern Italia Alps, and Finnsheep X Lamon (F x L) fattening lambs. Forty-one lambs (25 L and 16 F x L) of both sexes were weaned at 8 weeks of age and fattened for 14 weeks. The diet (11,6 MJ/kg d.m.M.E.) consisted of maize silage ad lib., 200 g/d of dried sugar beet pulp, 150 g/d of soybean meal and 30 g/d supplement. F x L lambs grew slightly more than L lambs (197 vs 176 g/d; P .1) while M.E. requirements for growth, estimated assuming a maintenance requirement of.44 MJ • d-1 • kg-1 • L.W.-75, resulted higher (+7 %) for F x L than for L lambs (2.18 vs 2.04 MJ • kgDG • kg-1 • L.W.-75; P < .1). The ram-lambs showed superior growth potential and feed efficiency in respect to the ewe-lambs. In conclusion it appears that crossbreeding with Finnsheep is not detrimental to the in vivo performance of fattening Lamon lambs except for a slight increase of the energy requirements for growth
Advanced radar absorbing ceramic-based materials for multifunctional applications in space environment
In this review, some results of the experimental activity carried out by the authors on advanced composite materials for space applications are reported. Composites are widely employed in the aerospace industry thanks to their lightweight and advanced thermo-mechanical and electrical properties. A critical issue to tackle using engineered materials for space activities is providing two or more specific functionalities by means of single items/components. In this scenario, carbon-based composites are believed to be ideal candidates for the forthcoming development of aerospace research and space missions, since a widespread variety of multi-functional structures are allowed by employing these materials. The research results described here suggest that hybrid ceramic/polymeric structures could be employed as spacecraft-specific subsystems in order to ensure extreme temperature withstanding and electromagnetic shielding behavior simultaneously. The morphological and thermo-mechanical analysis of carbon/carbon (C/C) three-dimensional (3D) shell prototypes is reported; then, the microwave characterization of multilayered carbon-filled micro-/nano-composite panels is described. Finally, the possibility of combining the C/C bulk with a carbon-reinforced skin in a synergic arrangement is discussed, with the aid of numerical and experimental analyses
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