Search results for "quantitative"

Estimation of individual Gibbs energies of cation transfer employing the insertion electrochemistry of solid Prussian blue

2011

Abstract A novel method to determine the Gibbs energy of cation transfer between two miscible solvents is described. This method uses electrochemical data for the reversible cation-assisted solid-state reduction of Prussian blue using ferrocene as internal potential standard. Voltammetric data can be used for a direct measurement of the Gibbs energy of ion transfer from one solvent to another using midpeak potentials in solutions of suitable salts in each one of the solvents separately or mixtures of the solvents. Excess Gibbs energies of solvation in solvent mixtures can also be directly estimated. Gibbs energies of cation transfer of Li+, Na+ and K+ ions from water to MeOH, MeCN and DMSO …

Unified model for the ultrafast decay of pyrimidine nucleobases.

2006

Ultrafast decay processes detected after absorption of UV radiation in gas-phase pyrimidine nucleobases uracil, thymine, and cytosine are ascribed to the barrierless character of the pathway along the low-lying 1(pipi*) hypersurface connecting the Franck-Condon region with an out-of-plane distorted ethene-like conical intersection with the ground state. Longer lifetime decays and low quantum yield emission are on the other hand related to the presence of a 1(pipi*) state planar minimum on the S1 surface and the barriers to access other conical intersections. A unified model for the three systems is established on the basis of accurate multiconfigurational CASPT2 calculations, whereas the ef…

The Notion of Wave Genome and DNA as Topological Quantum Computer

2010

Peter Gariaev and collaborators have reported several strange effects of laser light and also ordinary light on DNA. These findings include the rotation of polarization plane of laser light by DNA, phantom DNA effect, the transformation of laser light to radio-wave photons having biological effects, the coding of DNA sequences to the modulated polarization plane of laser light and the ability of this kind of light to induce gene expression in another organisms provided the modulated polarization pattern corresponds to an "address" characterizing the organism, and the formation of images of what is believed to be DNA sample itself and of the objects of environment by DNA sample in a cell irr…

The Unity of The Mathematical Science and Ethics in terms of evolutionary scale

Hallo, I wish to share with you my view of the possible associations among Entrop

New Results on the Collapse Transition(s) of Flexible Homopolymers

2007

We analyze the collapse transition of flexible homopolymer chains in the bond-fluctuation model employing the Wang-Landau Monte Carlo algorithm. The coil-globule transition is followed by a first order transition into a solid state occurring in the collapsed globule. In the thermodynamic limit (chain length to infinity) the topology of the phase diagram depends on the range of the attractive interaction between the monomers. For sufficiently large interaction range a normal behaviour of a continuous coil-globule transition at the Θ-temperature followed by a crystallization transition at lower temperature is observed. For short interaction range the first-order transition asymptotically can …

A benchmark for protein dynamics: Ribonuclease A measured by neutron scattering in a large wavevector-energy transfer range

2008

The dynamics of Ribonuclease A was explored in the full range of time and length-scales accessible by neutron spectroscopy, on time-of-flight, backscattering and spin-echo spectrometers. Samples were examined in dry and hydrated powder forms and in concentrated and dilute solutions. The aim of the study was an experimental characterisation of the full variety of protein dynamics arising from stabilisation forces. The results provide a benchmark against which other sample dynamics can be compared.

Monte Carlo simulations of polymer dynamics: Recent advances

1997

A brief review is given of applications of Monte Carlo simulations to study the dynamical properties of coarse-grained models of polymer melts, emphasizing the crossover from the Rouse model toward reptation, and the glass transition. The extent to which Monte Carlo algorithms can mimic the actual chain dynamics is critically examined, and the need for the use of coarse-grained rather than fully atomistic models for such simulations is explained. It is shown that various lattice and continuum models yield qualitatively similar results, and the behavior agrees with the findings of corresponding molecular dynamics simulations and experiments, where available. It is argued that these simulatio…

Quaternary relaxations in sol-gel encapsulated hemoglobin studied via NIR and UV spectroscopy.

2007

In this work, we study the kinetics of the R --T transition in hemoglobin using a combination of near-infrared and near-ultraviolet spectroscopy. We use a sol-gel encapsulation protocol to decelerate the conformational transitions and to avoid spectral perturbations arising from ligand migration and recombination. We monitor two spectroscopic markers: band III in the near-IR, which is a fine probe of the heme pocket conformation, and the tryptophan band in the near-UV, which probes the formation of the Trpbeta37-Aspalpha94 hydrogen bond, characteristic of the T structure, at the critical alpha1beta2 subunit interface. The time evolution of these two bands is monitored after deoxygenation of…

Quantitative evaluation of the preferential orientation ofpara-phenylene vinylene pentamers in polystyrene films by optically detected magnetic reson…

2007

The morphology of drop-casted and spin-coated films of blends ofpara-phenylene vinylenederived pentamers with polystyrene is investigated by means of X-band optically detected magnetic resonance (ODMR) of the triplet excited states. Adapting an electron spin resonance simulation program to ODMR, the orientation distribution function of the oligomers in the films could be quantified. After drop casting or spin coating the pentamers from a solution, the oligomers tend to lie with their backbones in the plane of the film. The parameters of film preparation and the type of pentamer strongly influence the orientation distribution function. Also, the study of preferentially oriented films allows …

Monte Carlo simulation of polymeric materials: Recent progress

1993

Monte Carlo simulations are presented, dealing with phase diagrams of block copolymer melts and polymer blends, including the unmixing kinetics of the latter systems. The theoretical background is briefly reviewed: Ginzburg-type criteria reveal that in mixtures of long flexible polymers a “crossover” occurs from mean-field behavior (as described by Flory-Huggins theory) to nonclassical Ising-type behavior, and spinodal curves can be unusually sharp. This crossover is demonstrated by large scale simulations of the bond fluctuation model, and it is also shown that for symmetric mixtures the critical temperature scales with chain length as Tc α N. The prefactor in this relation is distinctly s…