Search results for "Physics::Chemical Physics"

Structure and Dynamics of NaCl in Methanol. A Molecular Dynamics Study

1991

Abstract A recently developed flexible three-site model for methanol was employed to perform a Molecular Dynamics simulation of a 0.6 molal NaCl solution. The ion-methanol and ion-ion potential functions were derived from ab initio calculations. The structural properties of the solution are discussed on the basis of radial and angular distribution functions, the orientation of the methanol molecules, and their geometrical arrangement in the solvation shells of the ions. The dynamical properties of the solution - like self-diffusion coefficients, hindered translations, librations, and internal vibrations of the methanol molecules - are calculated from various autocorrelation functions.

Hydrogenation of light hydrocarbons on palladium: theoretical study of the local surface arrangements

2001

Abstract Quantum mechanical calculations at HF, MP2 and DFT levels were used to rationalise the surface effects of the hydrocarbon lateral interactions occurring on single planar metal surfaces or on different adjacent surfaces during the hydrogenation on palladium catalyst. The different values of electronic charge, found in the different atoms of palladium clusters, were suggested as a possible explanation of the non-homogeneous behaviour already inferred for catalyst surface sites having non-isotropic local arrangement.

Viscometric behaviour of polymer blends based on poly (vinylidene fluoride)

1994

The viscosity behaviour of dilute dimethylformamide solutions of poly(vinylidene fluoride)-poly (methyl methacrylate) and poly(vinylidene fluoride)-polystyrene has been studied at 25°C. The polymer concentration ranges are such that neither phase separation nor microgel formation occurs, although we are very close to theta conditions. The intrinsic viscosity and viscosity interaction parameter of the ternary mixtures have been calculated. The estimation of the compatibility of the above polymer pairs has been studied based on: a) specific viscosities; b) viscosity interaction parameters, according to Krigbaum and Wall formalism, and c) viscosity interaction parameters of a system formed by …

(E)-1-(1,3-Benzodioxol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

2017

The molecule of the title compound C19H18O6, adopts anEconformation about the C=C double bond and the C—C=C—C torsion angle is −179.30 (16)°. The molecule is nearly planar, as indicated by the dihedral angle of 6.99 (6)° between the benzene ring and the benzodioxalane ring. In the crystal, molecules are linkedviaweak C—H...O hydrogen bonds, forming zigzag chains propagating along thebaxis.

ChemInform Abstract: 4,4,4′,4′,7,7′-Hexamethyl-2,2′-spirobichroman.

2010

The title compound, C23H28O2, was obtained from the reaction of acetone with meta-cresol. The molecular structure consists of two identical subunits which are nearly perpendicular to each other. The oxygen-containing rings are not planar and the molecule is chiral. The crystal structure consists of chains of molecules of the same chirality arranged along the [010] axis.

A new interpretation for the structure of the VN bands of ethylene

1971

Abstract Potential surfaces for CC stretch and CH2 twisting of ethylene obtained by the combined SCF CI method lead to the prediction that non-vertical transitions are responsible for the absorption maximum in the VN bands and that the broad diffuse nature of the spectrum in this region could well be caused by the proximity of two states of the same symmetry of the twisted molecule.

1985

Samples of ring and open chain polystyrene in dilute perdeuterated toluene solution were measured by small angle neutron scattering up to a value of the scattering vector Q = 2 nm−1. The molar masses 12000 ≤ M/(g/mol) ≤ 22000, the mean square radii of gyration 〈R2〉 and the second virial coefficients A2 of the samples were determined. The results are compared to theories which describe the dependencies 〈R2〉 = f(M) and A2 = f(M) for both cyclic and linear chain molecules. A qualitative agreement between theory and experiment is obtained.

Theoretical characterization of the absorption spectra of phenanthrene and its radical cation

2003

The vertical absorption spectra of phenanthrene and its radical cation have been studied theoretically by means of a multiconfigurational second-order perturbation approach. Singlet-singlet transition energies and oscillator strengths, and singlet-triplet excitation energies have been studied in the absorption spectrum of phenanthrene up to 6 eV. The absorption spectrum of the pehnanthrene radical cation has been computed up to 3.4 eV. The results obtained confirm previous assignments and also lead to new interpretations of the main features of the spectra of these systems.

Gold assisted oxygen dissociation on a molybdenum-doped CaO(001) surface

2016

Using density functional theory (DFT) calculations, we address the adsorption of O2 and the coadsorption of gold species and oxygen molecules on a Mo-doped CaO(001) surface with 1.25% impurity concentration. With the help of the Born–Haber thermodynamic cycle, the enhanced binding of an oxygen molecule on Ca(Mo)O is attributed to energy gain owing to simultaneous electron transfer from the dopant to the molecule and lattice relaxations. We consider three coadsorption structures for an Au atom and O2 molecule with different Au–O2 distances. The calculations demonstrate that the coadsorption structures take one electron from the dopant and the O–Au–O chain structure is thermodynamically more …

Coherent Light Harvesting through Strong Coupling to Confined Light

2018

When photoactive molecules interact strongly with confined light modes, new hybrid light-matter states may form: the polaritons. These polaritons are coherent superpositions of excitations of the molecules and of the cavity photon. Recently, polaritons were shown to mediate energy transfer between chromophores at distances beyond the Förster limit. Here we explore the potential of strong coupling for light-harvesting applications by means of atomistic molecular dynamics simulations of mixtures of photoreactive and non-photo-reactive molecules strongly coupled to a single confined light mode. These molecules are spatially separated and present at different concentrations. Our simulations sug…