Search results for "Spheres"
showing 10 items of 329 documents
GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent-excluding surface
1994
To understand and calculate the interactions of a solute with a solvent, a good method of computing the molecular surface is needed. Three kinds of surfaces may be used: the van der Waals Surface, the Accessible Surface, and the Molecular Surface. The latter is redefined in this article as the Solvent-Excluding Surface. The new algorithm for computing the Solvent-Excluding Surface included in the GEPOL93 program is described. GEPOL93 follows the same concept as former versions of GEPOL but with a full new algorithm. Thus, it computes the Solvent-Excluding Surface by filling the spaces not accessible to the solvent with a set of new spheres. The computation is controlled by three parameters:…
Blending Planes and Canal Surfaces Using Dupin Cyclides
2011
We develop two different new algorithms of G1-blending between planes and canal surfaces using Dupin cyclides. It is a generalization of existing algorithms that blend revolution surfaces and planes using a plane called construction plane. Spatial constraints were necessary to do that. Our work consist in building three spheres to determine the Dupin cyclide of the blending. The first algorithm is based on one of the definitions of Dupin cyclides taking into account three spheres of the same family enveloping the cyclide. The second one uses only geometric properties of Dupin cyclide. The blending is fixed by a circle of curvature onto the canal surface. Thanks to this one, we can determine…
GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set
1990
The algorithm used by the program GEPOL to compute the Molecular Surface (MS), as defined by Richards, is presented in detail. GEPOL starts like other algorithms from a set of spheres with van der Waals radii, centered on the atoms or group of atoms of the molecule. GEPOL computes the MS by first searching the spaces inaccessible to the solvent and consequently filling them with a new set of spheres. Here we study the behavior of the method with its parameters, presenting several examples of application.
Semiflexible Polymers in Spherical Confinement: Bipolar Orientational Order Versus Tennis Ball States
2017
Densely packed semiflexible polymers with contour length L confined in spheres with radius R of the same order as L cannot exhibit uniform nematic order. Depending on the chain stiffness (which we vary over a wide range), highly distorted structures form with topological defects on the sphere surface. These structures are completely different from previously observed ones of very long chains winding around the inner surface of spheres and from nematic droplets. At high densities, a thin shell of polymers close to the sphere surface exhibits a tennis ball texture due to the confinement-induced gradual bending of polymer bonds. In contrast, when the contour length of the chains is significant…
Orientation of a Surface
2012
We know from Chap. 4 that in order to evaluate the flux of a vector field across a regular surface S, we need to choose a unit normal vector at each point of S in such a way that the resulting vector field is continuous. For instance, if we submerge a permeable sphere into a fluid and we select the field of unit normal outward vectors on the sphere, then the flux of the velocity field of the fluid across the sphere gives the amount of fluid leaving the sphere per unit time. However, if we select the field of unit normal inward vectors on the sphere, then the flux of the velocity field of the fluid across the sphere gives the amount of fluid entering the sphere per unit time (which is the ne…
The non-equilibrium charge screening effects in diffusion-driven systems with pattern formation.
2011
The effects of non-equilibrium charge screening in mixtures of oppositely charged interacting molecules on surfaces are analyzed in a closed system. The dynamics of charge screening and the strong deviation from the standard Debye-Huckel theory are demonstrated via a new formalism based on computing radial distribution functions suited for analyzing both short-range and long-range spacial ordering effects. At long distances the inhomogeneous molecular distribution is limited by diffusion, whereas at short distances (of the order of several coordination spheres) by a balance of short-range (Lennard-Jones) and long-range (Coulomb) interactions. The non-equilibrium charge screening effects in …
Enhanced Thermal Stability of Gold and Silver Nanorods by Thin Surface Layers
2007
Using in situ transmission electron microscopy, we find that a carbon shell governs the morphological transitions of gold and silver nanorods upon heating. Encapsulated Ag nanorods show a surprising nonuniform sublimation behavior starting from one side and leaving behind the shell. Uncovered gold nanorods transform their shape to spheres well below the bulk melting temperature through surface diffusion, which is prevented by a thin carbon shell.
Preparation and Characterisation of Alendronate-Loaded Chitosan Microparticles Obtained Through the Spray Drying Technique
2009
Microparticles of chitosan (CHT) containing alendronate sodium (AL) were prepared in four drug:polymer ratios (1:1, 1:2, 1:4, 1:6) using the spray drying technique. The efficiency of the method was evaluated by determining production yield (about 70 %) and microencapsulation efficiency, which was almost 100 % in the case of all four of the formulations studied. Particles had a mean size of between 3.6 and 4.6 microm, and a near-spherical shape. The formulations with the highest content of AL (drug:polymer ratio 1:1 and 1:2) showed an asymmetrical distribution of particles, which were larger in size, and had a higher proportion of irregular particles than the other formulations. FT-IR analys…
PHEA-graft-polybutylmethacrylate copolymer microparticles for delivery of hydrophobic drugs.
2012
Abstract Polymeric microparticles encapsulating two model hydrophobic drugs, beclomethasone dipropionate (BDP) and flutamide (FLU) were prepared by using the high pressure homogenization-solvent evaporation method starting from a oil-in-water emulsion. For the preparation of polymeric microparticles a α,β-poly(N-2-hydroxyethyl)- d , l -aspartamide (PHEA) graft copolymer with comb like structure was properly synthesized via grafting from atom transfer radical polymerization (ATRP) technique, by using two subsequent synthetic steps. In the first step a polymeric multifunctional macroinitiator was obtained by the conjugation of a proper number of 2-bromoisobutyryl bromide (BIB) residues to the…
Stability of irinotecan-loaded drug eluting beads (DC BeadTM) used for transarterial chemoembolization
2009
Purpose. The aim of this study was to determine the loading efficiency, physicochemical stability, and release of irinotecan-loaded DC BeadsTM (bead size 100—300 μm, 300—500 μm) before and after mixing with nonionic contrast medium (Accupaque® 300, Imeron® 300, Ultravist ® 300) during a prolonged period of time (28 days) when stored at room temperature or refrigerated. Methods. DC Beads TM were loaded with 50 mg irinotecan (Campto®) per milliliter beads in a 2 h loading period. Drug loading efficiency and stability were determined by measuring the irinotecan concentration in the excess solution. A free-flowing in vitro elution method for a period of 2 h and phosphate buffered solution (PBS…