Cross-spectral purity of the Stokes parameters

We extend the concept of cross-spectral purity from the spectral density to the polarization properties of electromagnetic fields by considering the polarization Stokes parameters. We show that purity conditions similar to those in the case of electromagnetic cross-spectral purity can be derived for all the Stokes parameters. Furthermore, we introduce a situation of strict cross-spectral purity which leads to the equality of the degrees of coherence for electromagnetic fields in the space–time and space–frequency domains.     

A density functional study on dielectric properties of acrylic acid grafted polypropylene

Influence of acrylic acid grafting of isotactic polypropylene on the dielectric properties of the polymer is investigated using density functional theory (DFT) calculations, both in the molecular modeling and three-dimensional (3D) bulk periodic system frameworks. In our molecular modeling calculations, polarizability volume, and polarizability volume per mass which reflects the permittivity of the polymer, as well as the HOMO-LUMO gap, one of the important measures indicating the electrical breakdown voltage strength, were examined for oligomers with various chain lengths and carboxyl mixture ratios. When a polypropylene oligomer is grafted with carboxyl groups (cf. acrylic acid), our calculations show that the increase of the polarizability volume α' of the oligomer is proportional to the increase of its mass m, while the ratio α'/m decreases from the value of a pure polymer when increasing the mixture ratio. The decreasing ratio of α'/m under carboxyl grafting indicates that the material permittivity might also decrease if the mass density of the material remains constant. Furthermore, our calculations show that the HOMO-LUMO gap energy decreases by only about 15% in grafting, but this decrease seems to be independent on the mixture ratio of carboxyl. This indicates that by doping polymers with additives better dielectric properties can be tailored. Finally, using the first-principles molecular DFT results for polarizability volume per mass in connection with the classical Clausius-Mossotti relation, we have estimated static permittivity for acrylic acid grafted polypropylene, assuming the structural density keeping constant under grafting. The computed permittivity values are in a qualitative agreement with the recent experiments, showing increasing tendency of the permittivity as a function of the grafting composition. In order to validate our molecular DFT based approach, we have also carried out extensive three-dimensional bulk periodic first-principles total-energy calculations in the frameworks of the density functional theory and density functional perturbation theory (DFPT) for crystalline acrylic acid grafted polypropylene. Interestingly, the computed electronic and dielectric properties behave very similarly between the simplified molecular DFT modeling and the more realistic 3D bulk periodic DFPT method. In particular, the static permittivity values [ε(r)(0)] from the molecular DFT-Clausius-Mossotti modeling are in excellent agreement with the high-frequency dielectric constant values (ε(∞)) from the DFPT method. This obviously implies that the chain-to-chain interaction to dielectric and electronic properties of acrylic acid polypropylene, to a first approximation, can be neglected, therefore justifying the usage of molecular DFT modeling in our calculations.     

Kinetics of reactions between methoxycarbonyl,methyl, and methoxy radicals formed in flash photolysis of dimethyl oxalate in gas phase

Flash photolysis of dimethyl oxalate produced the radicals CH₃, CH₃O, and COOCH₃. Thermally equilibrated methoxycarbonyl radicals did not decompose during radicalradical reactions in the presence of 40-torr cyclohexane in the temperature range 298–448 K. Cyclohexyl radicals were also generated during the flash photolysis of the reaction mixture. Rate coefficients of radical–radical reactions were calculated from the amounts of stable products determined by gas chromatography: CO, CO₂, CH₄, C₂H₄, C₂H₆, CH₂O, CH₃OH, CH₃OCH₃, HCOOCH₃, CH₃COOCH₃, CH₃OCOOCH₃, CH₃C₆H₁₁, and CH₃OC₆H₁₁. Calculations were performed using an iterative computer integration program. Absolute values of rate coefficients were based on the rate coefficient of the reaction between methyl radicals, k₁ = 2.7 × 10¹⁰ dm³ mol^?1 s^?1, measured with the same equipment. The rate coefficients for reactions (5)–(8) are:      

On compactness of the difference of composition operators

Let φ and ψ be analytic self-maps of the unit disc, and denote by C_φ and C_ψ the induced composition operators. The compactness and weak compactness of the difference T=C_φ−C_ψ are studied on H^p spaces of the unit disc and L^p spaces of the unit circle. It is shown that the compactness of T on H^p is independent of p∈[1,∞). The compactness of T on L¹ and M (the space of complex measures) is characterized, and examples of φ and ψ are constructed such that T is compact on H¹ but non-compact on L¹. Other given results deal with L^∞, weakly compact counterparts of the previous results, and a conjecture of J.E. Shapiro.     

Every complete doubling metric space carries a doubling measure

We prove that a complete metric space carries a doubling measure if and only if is doubling and that more precisely the infima of the homogeneity exponents of the doubling measures on and of the homogeneity exponents of are equal. We also show that a closed subset of carries a measure of homogeneity exponent . These results are based on the case of compact due to Volberg and Konyagin.

     

New energy terms for reduced protein models implemented in an off‐lattice force field

Parameterization and test calculations of a reduced protein model with new energy terms are presented. The new energy terms retain the steric properties and the most significant degrees of freedom of protein side chains in an efficient way using only one to three virtual atoms per amino acid residue. The energy terms are implemented in a force field containing predefined secondary structure elements as constraints, electrostatic interaction terms, and a solvent‐accessible surface area term to include the effect of solvation. In the force field the main‐chain peptide units are modeled as electric dipoles, which have constant directions in α‐helices and β‐sheets and variable conformation‐dependent directions in loops. Protein secondary structures can be readily modeled using these dipole terms. Parameters of the force field were derived using a large set of experimental protein structures and refined by minimizing RMS errors between the experimental structures and structures generated using molecular dynamics simulations. The final average RMS error was 3.7 Å for the main‐chain virtual atoms (C_α atoms) and 4.2 Å for all virtual atoms for a test set of 10 proteins with 58–294 amino acid residues. The force field was further tested with a substantially larger test set of 608 proteins yielding somewhat lower accuracy. The fold recognition capabilities of the force field were also evaluated using a set of 27,814 misfolded decoy structures. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1229–1242, 2001     

Preparation of new modified catalyst carriers

Novel modified catalyst carriers have been prepared. First, aminopropyltriethoxysilane (APTES) was immobilized on the silica surface by using the saturated gas–solid reactions. Secondly, two different (tetramethylcyclopentadienyl)chlorosilanes, (Me₂Si(C₅Me₄H)Cl and MeHSi(C₅Me₄H)Cl), were synthesized and anchored on the amine surface using liquid-phase reactions. Characterization of these stepwise prepared surfaces was carried out by ¹H, ¹³C and ²⁹Si solid state NMR and FTIR spectroscopy.     

Boundary correspondence of Nevanlinna counting functions for self-maps of the unit disc

Let be a holomorphic self-map of the unit disc . For every , there is a measure on (sometimes called Aleksandrov measure) defined by the Poisson representation . Its singular part measures in a natural way the ``affinity' of for the boundary value . The affinity for values inside is provided by the Nevanlinna counting function of . We introduce a natural measure-valued refinement of and establish that the measures are obtained as boundary values of the refined Nevanlinna counting function . More precisely, we prove that is the weak limit of whenever converges to non-tangentially outside a small exceptional set . We obtain a sharp estimate for the size of in the sense of capacity.