25 research outputs found
Dielectric spectra analysis: reliable parameter estimation using interval analysis
Dielectric spectroscopy is an extremely versatile method for characterizing the molecular dynamics over a large range of time scales. Unfortunately, the extraction of model parameters by data fitting is still a crucial problem which is now solved by our program S.A.D.E. S.A.D.E. is based on the algorithm S.I.V.I.A. which was proposed and implemented by Jaulin in order to solve constraint satisfaction problems. The problem of dielectric data analysis is reduced to a problem of choosing the appropriate physical model. In this article, Debye relaxations were used and validated to fit the relaxations of a DGEBA prepolymer and the polarization of the spectrometer electrodes. The conductivity was evaluated too
Adsorption of mono- and multivalent cat- and anions on DNA molecules
Adsorption of monovalent and multivalent cat- and anions on a deoxyribose
nucleic acid (DNA) molecule from a salt solution is investigated by computer
simulation. The ions are modelled as charged hard spheres, the DNA molecule as
a point charge pattern following the double-helical phosphate strands. The
geometrical shape of the DNA molecules is modelled on different levels ranging
from a simple cylindrical shape to structured models which include the major
and minor grooves between the phosphate strands. The densities of the ions
adsorbed on the phosphate strands, in the major and in the minor grooves are
calculated. First, we find that the adsorption pattern on the DNA surface
depends strongly on its geometrical shape: counterions adsorb preferentially
along the phosphate strands for a cylindrical model shape, but in the minor
groove for a geometrically structured model. Second, we find that an addition
of monovalent salt ions results in an increase of the charge density in the
minor groove while the total charge density of ions adsorbed in the major
groove stays unchanged. The adsorbed ion densities are highly structured along
the minor groove while they are almost smeared along the major groove.
Furthermore, for a fixed amount of added salt, the major groove cationic charge
is independent on the counterion valency. For increasing salt concentration the
major groove is neutralized while the total charge adsorbed in the minor groove
is constant. DNA overcharging is detected for multivalent salt. Simulations for
a larger ion radii, which mimic the effect of the ion hydration, indicate an
increased adsorbtion of cations in the major groove.Comment: 34 pages with 14 figure