Study of enhanced low-quality coal oxidative desulphurization and deashing by using HNO3 and microwave pretreatment.

In this paper, the effect of urea-hydrogen peroxide (UHP) solution on desulphurization and demineralization of coal with high sulphur and high ash by using HNO3 and microwave pretreatment was investigated. The oxidation process is strongly dependent on irradiation power and time for microwave pretreatment, UHP concentration, leaching time and temperature of the UHP solution. X-ray diffraction and Fourier transform infrared technique have been performed for the raw and treated coals. Compared with the UHP alone, successive treatments with HNO3 and microwave pretreatment resulted in the significant removal of total sulphur and mineral matter from the coal. The proposed experimental method has the meaning of practical guide to the desulphurization and deashing of coal by microwave.

Photoinduced features of energy bandgap in quaternary Cu2CdGeS4 crystals.

The quaternary chalcogenide crystal Cu2CdGeS4 was studied both experimentally and theoretically in the present paper. Investigations of polarized fundamental absorption spectra demonstrated a high sensitivity to external light illumination. The photoinduced changes were studied using a cw 532 nm green laser with energy density about 0.4 J cm(-2). The spectral maximum of the photoinduced anisotropy was observed at spectral energies equal to about 1.4 eV (energy gap equal to about 1.85 eV) corresponding to maximal density of the intrinsic defect levels. Spectroscopic measurements were performed for polarized and unpolarized photoinducing laser light to separate the contribution of the intrinsic defect states from that of the pure states of the valence and conduction bands. To understand the origin of the observed photoinduced absorption near the fundamental edge, the benchmark first-principles calculations of the structural, electronic, optical and elastic properties of Cu2CdGeS4 were performed by the general gradient approximation (GGA) and local density approximation (LDA) methods. The calculated dielectric function and optical absorption spectra exhibit some anisotropic behavior (shift of the absorption maxima in different polarizations) within the 0.15-0.20 eV energy range not only near the absorption edge; optical anisotropy was also found for the deeper inter-band transition spectral range. Peculiar features of chemical bonds in Cu2CdGeS4 were revealed by studying the electron density distribution. Possible intrinsic defects are shown to affect the optical absorption spectra considerably. Pressure effects on the structural and electronic properties were modeled by optimizing the crystal structure and calculating all relevant properties at elevated hydrostatic pressure. The first estimations of the bulk modulus (69 GPa (GGA) or 91 GPa (LDA)) and its pressure derivative for Cu2CdGeS4 are also reported.

Using of sonochemically prepared components for vapor phase growing of SbI3.3S8.

The using of sonochemically prepared components for growth of SbI(3).3S(8) single crystals from the vapor phase is presented for the first time. The good optical quality of the obtained crystals is important because this material is valuable for optoelectronics due to its non-linear optical properties. The products were characterized by using techniques such as X-ray crystallography, powder X-ray diffraction, scanning electron microscopy, energy dispersive X-ray analysis, high-resolution transmission electron microscopy, selected area electron diffraction, optical diffuse reflection spectroscopy and optical transmittance spectroscopy. The direct and indirect forbidden energy gaps of SbI(3).3S(8) illuminated with plane polarized light with electric field parallel and perpendicular to the c-axis of the crystal have been determined. The second harmonic generation of light in the grown crystals was observed.

Investigation of a new approach to decompose two potent greenhouse gases: photoreduction of SF(6) and SF(5)CF(3) in the presence of acetone.

In this paper, we addressed the utilization of photochemical method as an innovative technology for the destruction and removal of two potent greenhouse gases, SF(6) and SF(5)CF(3). The destruction and removal efficiency (DRE) of the process was determined as a function of excitation wavelength, irradiation time, initial ratio of acetone to SF(5)X (X represented F or CF(3)), initial SF(5)X concentration, additive oxygen and water vapor concentration. A complete removal was achieved by a radiation period of 55min and 120min for SF(6)-CH(3)COCH(3) system and SF(5)CF(3)-CH(3)COCH(3) system respectively under 184.9nm irradiation. Extra addition of water vapor can enhance DRE by approximately 6% points in both systems. Further studies with GC/MS and FT-IR proved that no hazardous products such as S(2)F(10), SO(2)F(2), SOF(2), SOF(4) were generated in this process.

VUV photon induced fluorescence study of SF5CF3.

The interaction of SF(5)CF(3) with vacuum-UV radiation has been investigated by photon induced fluorescence spectroscopy. Total fluorescence yield and dispersed fluorescence spectra of SF(5)CF(3) were recorded in the 200-1000 nm fluorescence window. In all cases, the fluorescence spectra resemble those of CF(3)X (X = H, F, Cl, and Br) molecules. At photon energies below 20 eV, the emission is attributed to the excited CF(3) and CF(2) fragments. The threshold for the CF(3) emission is 10.2 +/- 0.2 eV, giving an upper limit estimate for the SF(5)-CF(3) bond dissociation energy of 3.9 +/- 0.3 eV. The excitation functions of the CF(3) and CF(2) emissions were measured in the photon energy range 13.6-27.0 eV. The resonant structures observed in SF(5)CF(3) are attributed to electronic transitions from valence to Rydberg orbitals, following similar assignments in CF(3)X molecules. The photoabsorption spectrum of SF(5)CF(3) shows features at the same energies, indicating a strong contribution from Rydberg excitations.

Full-color photochromism of a fused dithienylethene trimer.

A diarylethene fused trimer, 1-(5-(2-(3,5-dimethyl-2-thienyl)hexafluorocyclopententen-1-yl)-2,4-dimethyl-3-thienyl)-2-(5-(2-(2,4-dimethyl-5-phenyl-3-thienyl)hexafluorocyclopentene-1-yl)-2,4-dimethyl-3-thienyl)hexafluorocyclopentene, was synthesized. The diarylethene derivative showed full-color photochromic performance by choosing appropriate wavelength of light.

Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H2POSD.

We demonstrate quantum mechanically how to resolve enantiomers from an oriented racemic mixture taking advantage of photodissociation. Our approach employs a femtosecond ultraviolet (UV) laser pulse with specific linear polarization achieving selective photodissociation of one enantiomer from a mixture of L and R enantiomers. As a result, the selected enantiomer is destroyed in the electronically excited state while the opposite enantiomer is left intact in the ground state. As an example we use H2POSD which presents axial chirality. A UV pulse excites the lowest singlet excited state which has nsigma* character and is, therefore, strongly repulsive along the P-S bond. The model simulations are performed using wavepackets which propagate on two dimensional potential energy surfaces, calculated along the chirality and dissociation reaction coordinates using the CASSCF level of theory.