Entropy Bounds in R×S Geometries

Exact calculations are given for the Casimir energy for various fields in R×S³ geometry. The Green's function method naturally gives a result in a form convenient in the high-temperature limit, while the statistical-mechanical approach gives a form convenient for low temperatures. The equivalence of these two representations is demonstrated. Some discrepancies with previous work are noted. In no case, even for N=4 SUSY, is the ratio of entropy to energy found to be bounded. This deviation, however, occurs for low temperature, where the equilibrium approach may not be relevant. The same methods are used to calculate the energy and free energy for the transverse electric modes in a half-Einstein universe bounded by a perfectly conducting 2-sphere.     

Theoretical studies of solvent effects on nuclear spin-spin coupling constants

A theoretical study is presented of the effects of solvent molecular motion on nuclear spin-spin coupling constants. Solvent molecules are treated as point dipoles arranged around the solute molecule in a cubic closest packed arrangement. Average dipole moment vectors are given by a rotational Boltzmann average and the resulting perturbation is included in the Fock matrices. Calculations of nuclear spin-spin coupling constants were performed by self-consistent perturbation theory in the INDO (intermediate neglect of differential overlap) approximation of self-consistent-field molecular orbital theory. Calculated results are compared with the experimental data as well as the results of previous models.     

Acetylene on Cu(111): imaging a molecular surface arrangement with a constantly rearranging tip

Acetylene on Cu(111) is investigated by scanning tunnelling microscopy (STM); a surface pattern previously derived from diffraction measurements can be validated, if the variation of the STM image transfer function through absorption of an acetylene molecule onto the tip apex is taken into account. Density functional theory simulations point to a balance between short-range repulsive interactions of acetylene/Cu(111) associated with surface stress and longer range attractive interactions as the origin of the ordering.     

Optical Kerr effect in supercooled water

We present molecular dynamics simulations of the optical Kerr effect in liquid and supercooled water and compare with recent time-resolved Kerr spectroscopy measurements [R. Torre, Nature (London) 428, 296 (2004)]. The short time features of the Kerr response, characterized by peaks near 15, 60, and 160 fs, are weakly temperature dependent. The long-time decay is well described by a stretched exponential with a nearly constant stretch parameter and relaxation times that follow a power law approximately (T-T(S))(-gamma), with T(S)=198.3 K and gamma=2.35. Our findings are discussed in the light of the spectroscopy data and previous simulation analyzes of the structural relaxation in supercooled water.     

Growth, optical and thermal studies on organic nonlinear optical crystal: 2-Furoic acid

2-Furoic acid (2FA), an organic third order nonlinear optical single crystal, has been synthesized and grown successfully by slow solvent evaporation technique. The space group and lattice parameters of the grown crystals were obtained by single crystal X-ray diffraction analysis. The presence of the functional groups was confirmed by Fourier Transform Infrared (FTIR) spectroscopy. Optical absorption studies reveal low absorption in the UV and visible regions and the UV cut-off wavelength is found to be at 240 nm. The thermal stability of the material examined by TGA analysis, reveals that the material is thermally stable up to 130 °C. The third order nonlinear optical parameters (nonlinear refractive index, nonlinear absorption coefficient and real and imaginary parts of the third order nonlinear optical susceptibility) were derived by Z-scan technique. This reveals that the crystal has a negative refractive index, which indicates the defocusing nature of the material.     

Growth, optical, mechanical and dielectric studies on NLO active pure and metal ion doped single crystals of bis-thiourea zinc chloride

Good quality single crystals of pure and metal ion (Ni²⁺) doped bis-thiourea zinc chloride (BTZC) possessing excellent nonlinear optical properties have been grown from aqueous solution by the slow solvent evaporation technique. The lattice parameters of the grown crystals are determined by single crystal X-ray analysis. The well defined sharp peaks in the powder X-ray diffraction pattern reveals the crystalline perfection and the EDAX spectrum confirms the presence of dopant in the lattice of the parent crystal. The DRS UV-visible spectral study reveals improved transparency for the doped crystal, ascertaining the inclusion of metal ion in the lattice. The optical band gap of the pure and doped crystals was calculated to be 4.8 and 5.2 eV respectively from the UV transmission spectrum. The vickers hardness test brings forth higher hardness value for Ni²⁺doped BTZC as compared to pure BTZC crystal. The dielectric measurement exhibits very low dielectric constant and dielectric loss at higher frequencies for both the pure and Ni²⁺doped BTZC. The existence of second harmonic generation signals in the crystal also has been confirmed by performing the Kurtz powder test.     

Robustness of fat quantification using chemical shift imaging

The purpose of this study was to investigate the effect of parameter changes that can potentially lead to unreliable measurements in fat quantification. Chemical shift imaging was performed using spoiled gradient echo sequences with systematic variations in the following: two-dimensional/three-dimensional sequence, number of echoes, delta echo time, fractional echo factor, slice thickness, repetition time, flip angle, bandwidth, matrix size, flow compensation and field strength. Results indicated no significant (or significant but small) changes in fat fraction with parameter. The significant changes can be attributed to the known effects of T1 bias and two forms of noise bias.     

Physical properties of SrSn(4) single crystals

We present detailed thermodynamic and transport measurements on single crystals of the recently discovered binary intermetallic superconductor, SrSn(4). We find this material to be a slightly anisotropic three-dimensional, strongly coupled, possibly multiband, superconductor. Hydrostatic pressure causes a decrease in the superconducting transition temperature at the rate of ≈?-?0.068?K?kbar(-1). Band structure calculations are consistent with experimental data on the Sommerfeld coefficient and upper superconducting critical field anisotropy, and suggest a complex, multi-sheet Fermi surface formed by four bands.     

The infrared spectra and theoretical calculations of frequencies of fac-tricarbonyl octahedral complexes of manganese(I)

The carbonyl stretching frequencies in the infrared spectra of 38 fac-tricarbonyl octahedral complexes of manganese(I) prepared in this laboratory were determined. These complexes may be grouped into three types: (a) neutral complexes of the structure (CO)(3)Mn(P-P)Z where P-P represents depe, dppe, or dppp, and Z represents various anionic functional groups bonded to the manganese; (b) ionic complexes of the structure [(CO)(3)Mn(P-P)Z](+)BF(4)(-) where Z represents various neutral molecules possessing one phosphorous, nitrogen, or oxygen atom coordinated to the manganese; (c) complexes of the structure (CO)(3)Mn(pn)Z where the chelating pn represents 1,1-diphenylphosphino-2,2-dimethylaminoethane, Ph(2)PCH(2)CH(2)NMe(2). All of these complexes show three carbonyl stretching modes (2A' + A"). The effects on the frequencies of these modes induced by both the various Z groups and the various ligands are discussed. Theoretical calculations (B3LYP/6-31G) with optimization of the full molecule make it possible to distinguish between the three stretching modes and to make unambiguous assignments of appropriate symmetry species to each.