635 research outputs found
Modeling the drug release from hydrogel-based matrices
In this work the behavior of hydrogel-based matrices, the most widespread systems for oral controlled release of pharmaceuticals, has been mathematically described. In addition, the calculations of the model have been validated against a rich set of experimental data obtained working with tablets made of hydroxypropyl methylcellulose (a hydrogel) and theophylline (a model drug). The model takes into account water uptake, hydrogel swelling, drug release, and polymer erosion. The model was obtained as an improvement of a previous code, describing the diffusion in concentrated systems, and obtaining the erosion front (which is a moving boundary) from the polymer mass balance (in this way, the number of fitting parameters was also reduced by one). The proposed model was found able to describe all the observed phenomena, and then it can be considered a tool with predictive capabilities, useful in design and testing of new dosage systems based on hydrogels
Influence of a knot on the strength of a polymer strand
Many experiments have been done to determine the relative strength of
different knots, and these show that the break in a knotted rope almost
invariably occurs at a point just outside the `entrance' to the knot. The
influence of knots on the properties of polymers has become of great interest,
in part because of their effect on mechanical properties. Knot theory applied
to the topology of macromolecules indicates that the simple trefoil or
`overhand' knot is likely to be present with high probability in any long
polymer strand. Fragments of DNA have been observed to contain such knots in
experiments and computer simulations. Here we use {\it ab initio} computational
methods to investigate the effect of a trefoil knot on the breaking strength of
a polymer strand. We find that the knot weakens the strand significantly, and
that, like a knotted rope, it breaks under tension at the entrance to the knot.Comment: 3 pages, 4 figure
The electric double layer has a life of its own
Using molecular dynamics simulations with recently developed importance
sampling methods, we show that the differential capacitance of a model ionic
liquid based double-layer capacitor exhibits an anomalous dependence on the
applied electrical potential. Such behavior is qualitatively incompatible with
standard mean-field theories of the electrical double layer, but is consistent
with observations made in experiment. The anomalous response results from
structural changes induced in the interfacial region of the ionic liquid as it
develops a charge density to screen the charge induced on the electrode
surface. These structural changes are strongly influenced by the out-of-plane
layering of the electrolyte and are multifaceted, including an abrupt local
ordering of the ions adsorbed in the plane of the electrode surface,
reorientation of molecular ions, and the spontaneous exchange of ions between
different layers of the electrolyte close to the electrode surface. The local
ordering exhibits signatures of a first-order phase transition, which would
indicate a singular charge-density transition in a macroscopic limit
Parallel Excluded Volume Tempering for Polymer Melts
We have developed a technique to accelerate the acquisition of effectively
uncorrelated configurations for off-lattice models of dense polymer melts which
makes use of both parallel tempering and large scale Monte Carlo moves. The
method is based upon simulating a set of systems in parallel, each of which has
a slightly different repulsive core potential, such that a thermodynamic path
from full excluded volume to an ideal gas of random walks is generated. While
each system is run with standard stochastic dynamics, resulting in an NVT
ensemble, we implement the parallel tempering through stochastic swaps between
the configurations of adjacent potentials, and the large scale Monte Carlo
moves through attempted pivot and translation moves which reach a realistic
acceptance probability as the limit of the ideal gas of random walks is
approached. Compared to pure stochastic dynamics, this results in an increased
efficiency even for a system of chains as short as monomers, however
at this chain length the large scale Monte Carlo moves were ineffective. For
even longer chains the speedup becomes substantial, as observed from
preliminary data for
The stability inequality for Ricci-flat cones
In this article, we thoroughly investigate the stability inequality for Ricci-flat cones. Perhaps most importantly, we prove that the Ricci-flat cone over CP^2 is stable, showing that the first stable non-flat Ricci-flat cone occurs in the smallest possible dimension. On the other hand, we prove that many other examples of Ricci-flat cones over 4-manifolds are unstable, and that Ricci-flat cones over products of Einstein manifolds and over Kähler-Einstein manifolds with h^{1,1}>1 are unstable in dimension less than 10. As results of independent interest, our computations indicate that the Page metric and the Chen-LeBrun-Weber metric are unstable Ricci shrinkers. As a final bonus, we give plenty of motivations, and partly confirm a conjecture of Tom Ilmanen relating the lambda-functional, the positive mass theorem and the nonuniqueness of Ricci flow with conical initial data
Release of PLGA–encapsulated dexamethasone from microsphere loaded porous surfaces
The aim of the present study was to investigate the morphology and function of a drug eluting metallic porous surface produced by the immobilization of poly lactide-co-glycolide microspheres bearing dexamethasone onto plasma electrolytically oxidized Ti–6Al–7Nb medical alloy. Spheres of 20 μm diameter were produced by an oil-in-water emulsion/solvent evaporation method and thermally immobilized onto titanium discs. The scanning electron microscopy investigations revealed that the size distribution and morphology of the attached spheres had not changed significantly. The drug release profiles following degradation in phosphate buffered saline for 1000 h showed that, upon immobilisation, the spheres maintained a sustained release, with a triphasic profile similar to the non-attached system. The only significant change was an increased release rate during the first 100 h. This difference was attributed to the effect of thermal attachment of the spheres to the surface
Cyclodextrin/cellulose hydrogel with gallic acid to prevent wound infection
Cyclodextrin-based hydrogels have been described as suitable for the controlled-release of bioactive molecules to be used as wound dressing. These materials have major advantages, since they gather the hydrogel properties (high degree of swelling and easy manipulation) and the encapsulation ability of cyclodextrins. β-cyclodextrin (β) or hydroxypropyl-β-cyclodextrin (HPβ) was cross-linked (1,4-butanediol diglycidyl ether) with hydroxypropyl methylcellulose under mild conditions. The hydrogels were chemically characterized by swelling degree, FTIR, DSC and contact angle. The gallic acid loading and release was also analysed, as well the antibacterial activity and cytotoxicity of the polymeric networks. The hydrogels obtained were firm and transparent, with good swelling ability. The gel-HPβ had a surface more hydrophilic when compared with the gel-β. Nevertheless, both hydrogels were capable to incorporate gallic acid and sustain the release for 48 h. The antibacterial activity of gallic acid was maintained after its adsorption within the polymeric matrix, as well as, gallic acid effect on fibroblast proliferation. Therefore, gel-β and gel-HPβ conjugated with gallic acid were shown to be a viable option for antibacterial wound dressing.The authors thank the FCT Strategic Projects PEst-OE/EQB/LA0023/2013, PEst-C/CTM/UI0264/2011, the Project "BioHealth-Biotechnology and Bioengineering approaches to improve health quality'', Ref. NORTE-07-0124-FEDER-000027, co-funded by the Programa Operacional Regional doNorte (ON.2-ONovoNorte), QREN, FEDER, and E. Pinho grant (SFRH/BD/62665/2009)
Kinetic Monte Carlo modelling of dipole blockade in Rydberg excitation experiment
We present a method to model the interaction and the dynamics of atoms
excited to Rydberg states. We show a way to solve the optical Bloch equations
for laser excitation of the frozen gas in good agreement with the experiment. A
second method, the Kinetic Monte Carlo method gives an exact solution of rate
equations. Using a simple N-body integrator (Verlet), we are able to describe
dynamical processes in space and time. Unlike more sophisticated methods, the
Kinetic Monte Carlo simulation offers the possibility of numerically following
the evolution of tens of thousands of atoms within a reasonable computation
time. The Kinetic Monte Carlo simulation gives good agreement with
dipole-blockade type of experiment. The role of ions and the individual
particle effects are investigated.Comment: 23 pages. Submitted to New Journal of Physic
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