Microwave Spectrum of Hexafluoroisopropanol and Torsional Behavior of Molecules with a CF3-C-CF3 Group

This paper presents the first microwave spectroscopic investigation on hexafluoroisopropanol (HFIP). A pulsed nozzle Fourier transform microwave spectrometer has been used to determine the rotational constants for HFIP as A = 2105.12166(18) MHz, B = 1053.99503(12) MHz, and C = 932.33959(13) MHz. In addition, five isotopologues of HFIP have been observed experimentally to determine the accurate structure of HFIP. The observed spectrum could be assigned to the most stable conformer of HFIP, called antiperiplanar. Available spectroscopic information and ab initio calculations on five prototype molecules helped in exploring the torsional behavior of molecules having a CF3-C-CF3 group. Two-dimensional potential energy surfaces have been analyzed for all molecules, which explained the presence/absence of doubling in the rotational transitions. With the help of natural bond orbital (NBO) analysis, reasons for the conformational preference of HFIP have been explained.

L-infinity norms of holomorphic modular forms in the case of compact quotient

We prove a sub-convex estimate for the sup-norm of L-2-normalized holomorphic modular forms of weight k on the upper half plane, with respect to the unit group of a quaternion division algebra over Q. More precisely we show that when the L-2 norm of an eigenfunction f is one, parallel to f parallel to(infinity) <<(epsilon) k(1/2-1/33+epsilon) for any epsilon > 0 and for all k sufficiently large.

Partial rotation of the isopropyl group in the solid state: single-crystal-to-single-crystal phase transformation in a carvacrol derivative

A hitherto unseen rotation of the isopropyl group in the solid state, predicted to be forbidden based on theoretical investigations, is reported. This C-C rotation observed during the temperature dependent single-crystal-to-single-crystal transformation is attributed to the concomitant changes in molecular structure and intermolecular packing.

Renormalization group invariants and sum rules in the deflected mirage mediation supersymmetry breaking

We examine the deflected mirage mediation supersymmetry breaking (DMMSB) scenario, which combines three supersymmetry breaking scenarios, namely anomaly mediation, gravity mediation and gauge mediation using the one-loop renormalization group invariants (RGIs). We examine the effects on the RGIs at the threshold where the gauge messengers emerge, and derive the supersymmetry breaking parameters in terms of the RGIs. We further discuss whether the supersymmetry breaking mediation mechanism can be determined using a limited set of invariants, and derive sum rules valid for DMMSB below the gauge messenger scale. In addition we examine the implications of the measured Higgs mass for the DMMSB spectrum.

Binary group III-nitride based heterostructures: band offsets and transport properties

In the last few years, there has been remarkable progress in the development of group III-nitride based materials because of their potential application in fabricating various optoelectronic devices such as light emitting diodes, laser diodes, tandem solar cells and field effect transistors. In order to realize these devices, growth of device quality heterostructures are required. One of the most interesting properties of a semiconductor heterostructure interface is its Schottky barrier height, which is a measure of the mismatch of the energy levels for the majority carriers across the heterojunction interface. Recently, the growth of non-polar III-nitrides has been an important subject due to its potential improvement on the efficiency of III-nitride-based opto-electronic devices. It is well known that the c-axis oriented optoelectronic devices are strongly affected by the intrinsic spontaneous and piezoelectric polarization fields, which results in the low electron-hole recombination efficiency. One of the useful approaches for eliminating the piezoelectric polarization effects is to fabricate nitride-based devices along non-polar and semi-polar directions. Heterostructures grown on these orientations are receiving a lot of focus due to enhanced behaviour. In the present review article discussion has been carried out on the growth of III-nitride binary alloys and properties of GaN/Si, InN/Si, polar InN/GaN, and nonpolar InN/GaN heterostructures followed by studies on band offsets of III-nitride semiconductor heterostructures using the x-ray photoelectron spectroscopy technique. Current transport mechanisms of these heterostructures are also discussed.

Continuum in the X-Z-Y Weak Bonds: Z= Main Group Elements

The Continuum in the variation of the X-Z bond length change from blue-shifting to red-shifting through zero-shifting in the X-Z---Y complex is inevitable. This has been analyzed by ab-initio molecular orbital calculations using Z= Hydrogen, Halogens, Chalcogens, and Pnicogens as prototypical examples. Our analysis revealed that, the competition between negative hyperconjugation within the donor (X-Z) molecule and Charge Transfer (CT) from the acceptor (Y) molecule is the primary reason for the X-Z bond length change. Here, we report that, the proper tuning of X-and Y-group for a particular Z-can change the blue-shifting nature of X-Z bond to zero-shifting and further to red-shifting. This observation led to the proposal of a continuum in the variation of the X-Z bond length during the formation of X-Z---Y complex. The varying number of orbitals and electrons available around the Z-atom differentiates various classes of weak interactions and leads to interactions dramatically different from the H-Bond. Our explanations based on the model of anti-bonding orbitals can be transferred from one class of weak interactions to another. We further take the idea of continuum to the nature of chemical bonding in general. (C) 2015 Wiley Periodicals, Inc.

Effect of methylene group insertions on the structural rigidity of Aib containing helices

Nonprotein amino acids are being extensively used in the design of synthetic peptides to create new structure mimics. In this study we report the effect of methylene group insertions in a heptapeptide Boc-Ala(1)-Leu(2)-Aib(3)-Xxx(4)-Ala(5)-Leu(6)-Aib(7)-OMe which nicely folds into a mixed 3(10)-/-helical structure when Xxx= Ala. Analogs of this peptide have been made and studied by replacing central Xxx(4) residue with Glycine (-residue), -Alanine (-la), -aminobutyric acid (Gaba), and epsilon-aminocaproic acid (epsilon-Aca). NMR and circular dichroism were used to study the solution structure of these peptides. Crystals of the peptides containing alanine, -la, and Gaba reveal that increasing the number of central methylene (-CH2-) groups introduces local perturbations even as the helical structure is retained. (c) 2015 Wiley Periodicals, Inc. Biopolymers (Pept Sci) 104: 720-732, 2015.

Efficient density matrix renormalization group algorithm to study Y junctions with integer and half-integer spin

An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y junctions, systems with three arms of n sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to N = 3n + 1 approximate to 500 sites are studied with antiferromagnetic (AF) Heisenberg exchange J between nearest-neighbor spins S or electron transfer t between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with N-A not equal N-B. The ground state (GS) and spin densities rho(r) = < S-r(z)> at site r are quite different for junctions with S = 1/2, 1, 3/2, and 2. The GS has finite total spin S-G = 2S(S) for even (odd) N and for M-G = S-G in the S-G spin manifold, rho(r) > 0(< 0) at sites of the larger (smaller) sublattice. S = 1/2 junctions have delocalized states and decreasing spin densities with increasing N. S = 1 junctions have four localized S-z = 1/2 states at the end of each arm and centered on the junction, consistent with localized states in S = 1 chains with finite Haldane gap. The GS of S = 3/2 or 2 junctions of up to 500 spins is a spin density wave with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in S = 1/2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in S = 3/2 or 2 junctions.

Fourth order accurate compact scheme with group velocity control (GVC)

For solving complex flow field with multi-scale structure higher order accurate schemes are preferred. Among high order schemes the compact schemes have higher resolving efficiency. When the compact and upwind compact schemes are used to solve aerodynamic problems there are numerical oscillations near the shocks. The reason of oscillation production is because of non-uniform group velocity of wave packets in numerical solutions. For improvement of resolution of the shock a parameter function is introduced in compact scheme to control the group velocity. The newly developed method is simple. It has higher accuracy and less stencil of grid points.

Scheme Construction with Numerical Flux Residual Correction (NFRC) and Group Velocity Control (GVC)

For simulating multi-scale complex flow fields like turbulent flows, the high order accurate schemes are preferred. In this paper, a scheme construction with numerical flux residual correction (NFRC) is presented. Any order accurate difference approximation can be obtained with the NFRC. To improve the resolution of the shock, the constructed schemes are modified with group velocity control (GVC) and weighted group velocity control (WGVC). The method of scheme construction is simple, and it is used to solve practical problems.

Optimized Group Velocity Control Scheme and DNS of Decaying Compressible Turbulence of Relative High Turbulent Mach Number

To overcome the difficulty in the DNS of compressible turbulence at high turbulent Mach number, a new difference scheme called GVC8 is developed. We have succeeded in the direct numerical simulation of decaying compressible turbulence up to turbulent Mach number 0.95. The statistical quantities thus obtained at lower turbulent Mach number agree well with those from previous authors with the same initial conditions, but they are limited to simulate at lower turbulent Mach numbers due to the so-called start-up problem. The energy spectrum and coherent structure of compressible turbulent flow are analysed. The scaling law of compressible turbulence is studied. The computed results indicate that the extended self-similarity holds in decaying compressible turbulence despite the occurrence of shocklets, and compressibility has little effects on relative scaling exponents when turbulent Mach number is not very high.

The pottery from A and C-Group tombs at Serra West in the Museum of Natural History, La Plata

Abstract: The Museum of Natural History, La Plata, Argentina, houses a ceramic collection of the A-Group and C-Group cultures from Nubian tombs at Serra West (AA and ACS cemeteries), on the west bank of the Nile in Lower Nubia. It has been originated from the division after the excavations made by the Franco-Argentine Archaeological Expedition in Sudan between 1961 and 1963, as part of the UNESCO campaigns to save the Nubian monuments.

Derivation Of A Nonlinear Reynolds Stress Model Using Renormalization Group Analysis And Two-Scale Expansion Technique

Adopting Yoshizawa's two-scale expansion technique, the fluctuating field is expanded around the isotropic field. The renormalization group method is applied for calculating the covariance of the fluctuating field at the lower order expansion. A nonlinear Reynolds stress model is derived and the turbulent constants inside are evaluated analytically. Compared with the two-scale direct interaction approximation analysis for turbulent shear flows proposed by Yoshizawa, the calculation is much more simple. The analytical model presented here is close to the Speziale model, which is widely applied in the numerical simulations for the complex turbulent flows.

The vector fields admitting one-parameter spatial symmetry group and their reduction

For a n-dimensional vector fields preserving some n-form, the following conclusion is reached by the method of Lie group. That is, if it admits an one-parameter, n-form preserving symmetry group, a transformation independent of the vector field is constructed explicitly, which can reduce not only dimesion of the vector field by one, but also make the reduced vector field preserve the corresponding ( n - 1)-form. In partic ular, while n = 3, an important result can be directly got which is given by Me,ie and Wiggins in 1994.