943 research outputs found
Using Available Volume to Predict Fluid Diffusivity in Random Media
We propose a simple equation for predicting self-diffusivity of fluids
embedded in random matrices of identical, but dynamically frozen, particles
(i.e., quenched-annealed systems). The only nontrivial input is the volume
available to mobile particles, which also can be predicted for two common
matrix types that reflect equilibrium and non-equilibrium fluid structures. The
proposed equation can account for the large differences in mobility exhibited
by quenched-annealed systems with indistinguishable static pair correlations,
illustrating the key role that available volume plays in transport.Comment: to appear in Physical Review E (12 pages, 4 figures
Interplay between structure and density anomaly for an isotropic core-softened ramp-like potential
Using molecular dynamics simulations and integral equations we investigate
the structure, the thermodynamics and the dynamics of a system of particles
interacting through a continuous core- softened ramp-like interparticle
potential. We found density, dynamic and structural anomalies similar to that
found in water. Analysis of the radial distribution function for several
temperatures at fixed densities show a pattern that may be related to the
origin of density anomaly.Comment: 7 pages, 3 figure
Cooperative Origin of Low-Density Domains in Liquid Water
We study the size of clusters formed by water molecules possessing large
enough tetrahedrality with respect to their nearest neighbors. Using Monte
Carlo simulation of the SPC/E model of water, together with a geometric
analysis based on Voronoi tessellation, we find that regions of lower density
than the bulk are formed by accretion of molecules into clusters exceeding a
minimum size. Clusters are predominantly linear objects and become less compact
as they grow until they reach a size beyond which further accretion is not
accompanied by a density decrease. The results suggest that the formation of
"ice-like" regions in liquid water is cooperative.Comment: 16 pages, 6 figure
Which mechanism underlies the water-like anomalies in core-softened potentials?
Using molecular dynamics simulations we investigate the thermodynamic of
particles interacting with a continuous and a discrete versions of a
core-softened (CS) intermolecular potential composed by a repulsive shoulder.
Dynamic and structural properties are also analyzed by the simulations. We show
that in the continuous version of the CS potential the density at constant
pressure has a maximum for a certain temperature. Similarly the diffusion
constant, , at a constant temperature has a maximum at a density
and a minimum at a density
, and structural properties are also
anomalous. For the discrete CS potential none of these anomalies are observed.
The absence of anomalies in the discrete case and its presence in the
continuous CS potential are discussed in the framework of the excess entropy.Comment: 8 page
The effect of motion adaptation on the position of elements in the visual saltation illusion.
The visual saltation illusionVillusory motion induced by presenting elements first to one peripheral location, then to another, in rapid and regular successionVbelongs to a class of stimuli for which a difference exists between the physical and perceived positions of elements. Rather than being perceived at their physical location, elements are perceived as traveling smoothly across the area between the two locations. In separate experiments, we examined the distortion to the saltatory path caused by adaptation to an upward drifting grating presented between the two physically stimulated locations (where elements were nonetheless perceived), and at the first location of physical stimulation. Where adaptation occurred between the two sites of physical stimulation, the saltatory path was distorted as if elements had a physical origin at that location; elements perceived as arising from the central location were subject to a motion aftereffect (MAE). Where motion adaptation overlapped the first site of physical stimulation, the saltatory path was affected only for those elements perceived as arising from the first location; elements perceived at the central location (but physically presented at the first site of stimulation) were not subject to an MAE. Our results indicate that the impact of motion adaptation on position is dependent on the perceived, and not the physical, location of elements
Understanding the Basis for Down Syndrome Phenotypes
Down syndrome is a collection of features that are caused by trisomy for human Chromosome 21. While elevated transcript levels of the more than 350 genes on the chromosome are primarily responsible, it is likely that multiple genetic mechanisms underlie the numerous ways in which development and function diverge in individuals with trisomy 21 compared to euploid individuals. We consider genotype–phenotype interactions with the goal of producing working concepts that will be useful for approaches to ameliorate the effects of trisomy
Accurate simulation estimates of phase behaviour in ternary mixtures with prescribed composition
This paper describes an isobaric semi-grand canonical ensemble Monte Carlo
scheme for the accurate study of phase behaviour in ternary fluid mixtures
under the experimentally relevant conditions of prescribed pressure,
temperature and overall composition. It is shown how to tune the relative
chemical potentials of the individual components to target some requisite
overall composition and how, in regions of phase coexistence, to extract
accurate estimates for the compositions and phase fractions of individual
coexisting phases. The method is illustrated by tracking a path through the
composition space of a model ternary Lennard-Jones mixture.Comment: 6 pages, 3 figure
Molecular structural order and anomalies in liquid silica
The present investigation examines the relationship between structural order,
diffusivity anomalies, and density anomalies in liquid silica by means of
molecular dynamics simulations. We use previously defined orientational and
translational order parameters to quantify local structural order in atomic
configurations. Extensive simulations are performed at different state points
to measure structural order, diffusivity, and thermodynamic properties. It is
found that silica shares many trends recently reported for water [J. R.
Errington and P. G. Debenedetti, Nature 409, 318 (2001)]. At intermediate
densities, the distribution of local orientational order is bimodal. At fixed
temperature, order parameter extrema occur upon compression: a maximum in
orientational order followed by a minimum in translational order. Unlike water,
however, silica's translational order parameter minimum is broad, and there is
no range of thermodynamic conditions where both parameters are strictly
coupled. Furthermore, the temperature-density regime where both structural
order parameters decrease upon isothermal compression (the structurally
anomalous regime) does not encompass the region of diffusivity anomalies, as
was the case for water.Comment: 30 pages, 8 figure
Inhibition of CCL3 abrogated precursor cell fusion and bone erosions in human osteoclast cultures and murine collagen-induced arthritis
Objective Macrophage inflammatory protein 1-alpha (CCL3) is a chemokine that regulates macrophage trafficking to the inflamed joint. The agonistic effect of CCL3 on osteolytic lesions in patients with multiple myeloma is recognized; however, its role in skeletal damage during inflammatory arthritis has not been established. The aim of the study was to explore the role of osteoclast-associated CCL3 upon bone resorption, and to test its pharmacological blockade for protecting against bone pathology during inflammatory arthritis. Methods CCL3 production was studied during osteoclast differentiation from osteoclast precursor cells: human CD14-positive mononuclear cells. Mice with CIA were treated with an anti-CCL3 antibody. The effect of CCL3 blockade through mAb was studied through osteoclast number, cytokine production and bone resorption on ivory disks, and in vivo through CIA progression (clinical score, paw diameter, synovial inflammation and bone damage). Results Over time, CCL3 increased in parallel with the number of osteoclasts in culture. Anti-CCL3 treatment achieved a concentration-dependent inhibition of osteoclast fusion and reduced pit formation on ivory disks (P ⩽ 0.05). In CIA, anti-CCL3 treatment reduced joint damage and significantly decreased multinucleated tartrate-resistant acid phosphatase-positive osteoclasts and erosions in the wrists (P < 0.05) and elbows (P < 0.05), while also reducing joint erosions in the hind (P < 0.01) and fore paws (P < 0.01) as confirmed by X-ray. Conclusion Inhibition of osteoclast-associated CCL3 reduced osteoclast formation and function whilst attenuating arthritis-associated bone loss and controlling development of erosion in murine joints, thus uncoupling bone damage from inflammation. Our findings may help future innovations for the diagnosis and treatment of inflammatory arthritis
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