Effects of acoustic- and optical-phonon sidebands on the fundamental optical-absorption edge in crystals and disordered semiconductors

NASA Astrophysics Data System (ADS)

Grein, C. H.; John, Sajeev

1990-04-01

We present the results of a parameter-free first-principles theory for the fine structure of the Urbach optical-absorption edge in crystalline and disordered semiconductors. The dominant features are recaptured by means of a simple physical argument based on the most probable potential-well analogy. At finite temperatures, the overall linear exponential Urbach behavior of the subgap optical-absorption coefficient is a consequence of multiple LA-phonon emission and absorption sidebands that accompany the electronic transition. The fine structure of subgap absorption spectra observed in some materials is accounted for by multiple TO-, LO-, and TA-phonon absorption and emission sidebands. Good agreement is found with experimental data on crystalline silicon. The effects of nonadiabaticity in the electron-phonon interaction are calculated.

Collisionless absorption of intense laser radiation in nanoplasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zaretsky, D F; Korneev, Philipp A; Popruzhenko, Sergei V

The rate of linear collisionless absorption of an electromagnetic radiation in a nanoplasma - classical electron gas localised in a heated ionised nanosystem (thin film or cluster) irradiated by an intense femtosecond laser pulse - is calculated. The absorption is caused by the inelastic electron scattering from the self-consistent potential of the system in the presence of a laser field. The effect proves to be appreciable because of a small size of the systems. General expressions are obtained for the absorption rate as a function of the parameters of the single-particle self-consistent potential and electron distribution function in the regimemore » linear in field. For the simplest cases, where the self-consistent field is created by an infinitely deep well or an infinite charged plane, closed analytic expressions are obtained for the absorption rate. Estimates presented in the paper demonstrate that, over a wide range of the parameters of laser pulses and nanostructures, the collisionless mechanism of heating electron subsystem can be dominant. The possibility of experimental observation of the collisionless absorption of intense laser radiation in nanoplasma is also discussed. (interaction of laser radiation with matter)« less

Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2

NASA Astrophysics Data System (ADS)

Ahmed, Nisar; Mukhtar, S.; Gao, Wei; Zafar Ilyas, Syed

2018-03-01

The structural, electronic, and optical properties of Zn3(VO4)2 are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation (GGA), GGA+U, and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential. The calculated band gap of 3.424 eV by TB-mBJ is found to be close to the experimental result (3.3 eV). The optical anisotropy is analyzed through optical constants, such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations. The absorption coefficient reveals high absorption (1.5× {10}6 {cm}}-1) of photons in the ultraviolet region.

Two-photon absorption resonance in 3-(1,1-dicyanoethenyl)-1-phenyl-4,5-dihydro-1H-pyrazole (DCNP)

NASA Astrophysics Data System (ADS)

Miniewicz, Andrzej; Delysse, Stéphane; Nunzi, Jean-Michel; Kajzar, François

1998-04-01

A two-photon absorption spectrum of 3-(1,1-dicyanoethenyl)-1-phenyl-4,5-dihydro-1H-pyrazole (DCNP) in tetrahydrofuran solution has been studied by the Kerr ellipsometry technique. The spectral shape and amplitude of the imaginary part of the dominant molecular hyperpolarizability term Im( γXXXX) is compared with the relevant linear absorption spectrum within a simple two-level model. Agreement between the measured γXXXX=2.0×10 -48 m 5 V -2 and calculated γXXXX=(1.2-1.5)×10 -48 m 5 V -2 two-photon absorption molecular hyperpolarizabilties in the vicinity of the two-photon resonance transition is satisfactory.

Measurement of Absorption Coefficient of Paraformaldehyde and Metaldehyde with Terahertz Spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, J.; Xia, T.; Chen, Q.; Sun, Q.; Deng, Y.; Wang, C.

2018-03-01

The characteristic absorption spectra of paraformaldehyde and metaldehyde in the terahertz frequency region are obtained by terahertz time-domain spectroscopy (THz-TDS). In order to reduce the absorption of terahertz (THz) wave by water vapor in the air and the background noise, the measurement system was filled with dry air and the measurements were conducted at the temperature of 24°C. Meanwhile, the humidity was controlled within 10% RH. The THz frequency domain spectra of samples and their references from 0 to 2.5 THz were analyzed via Fourier transform. The refractive index and absorption coefficients of the two aldehydes were calculated by the model formulas. From 0.1 to 2.5 THz, there appear two weak absorption peaks at 1.20 and 1.66 THz in the absorption spectra of paraformaldehyde. Only one distinct absorption peak emerges at 1.83 THz for metaldehyde. There are significant differences between the terahertz absorption coefficients of paraformaldehyde and metaldehyde, which can be used as "fingerprints" to identify these substances. Furthermore, the relationship between the average absorption coefficients and mass concentrations was investigated and the average absorption coefficient-mass concentration diagrams of paraformaldehyde and metaldehyde were shown. For paraformaldehyde, there is a linear relationship between the average absorption coefficient and the natural logarithm of mass concentration. For metaldehyde, there exists a simpler linear relationship between the average absorption coefficient and the mass concentration. Because of the characteristics of THz absorption of paraformaldehyde and metaldehyde, the THz-TDS can be applied to the qualitative and quantitative detection of the two aldehydes to reduce the unpredictable hazards due to these substances.

Use of radial symmetry for the calculation of cylindrical absorption coefficients and optimal capillary loadings

DOE PAGES

Khalifah, Peter

2015-02-01

The problem of numerically evaluating absorption correction factors for cylindrical samples has been revisited using a treatment that fully takes advantage of the sample symmetry. It is shown that the path lengths for all points within the sample at all possible diffraction angles can be trivially determined once the angle-dependent distance distribution for a single line of points is calculated. This provides advantages in both computational efficiency and in gaining an intuitive understanding of the effects of absorption on diffraction data. A matrix of absorption coefficients calculated for µR products between 0 and 20 for diffraction angles θ D ofmore » 0° to 90° were used to examine the influence of (1) capillary diameter and of (2) sample density on the overall scattered intensity as a function of diffraction angle, where µ is the linear absorption coefficient for the sample and R is the capillary radius. Based on this analysis, the optimal sample loading for a capillary experiment to maximize diffraction at angles of 0 – 50° is in general expected to be achieved when the maximum radius capillary compatible with the beam is used, and when the sample density is adjusted to be 3/(4µR) of its original density.« less

Airborne Measurements of CO2 Column Absorption and Range Using a Pulsed Direct-Detection Integrated Path Differential Absorption Lidar

NASA Technical Reports Server (NTRS)

Abshire, James B.; Riris, Haris; Weaver, Clark J.; Mao, Jianping; Allan, Graham R.; Hasselbrack, William E.; Browell, Edward V.

2013-01-01

We report on airborne CO2 column absorption measurements made in 2009 with a pulsed direct-detection lidar operating at 1572.33 nm and utilizing the integrated path differential absorption technique. We demonstrated these at different altitudes from an aircraft in July and August in flights over four locations in the central and eastern United States. The results show clear CO2 line shape and absorption signals, which follow the expected changes with aircraft altitude from 3 to 13 km. The lidar measurement statistics were also calculated for each flight as a function of altitude. The optical depth varied nearly linearly with altitude, consistent with calculations based on atmospheric models. The scatter in the optical depth measurements varied with aircraft altitude as expected, and the median measurement precisions for the column varied from 0.9 to 1.2 ppm. The altitude range with the lowest scatter was 810 km, and the majority of measurements for the column within it had precisions between 0.2 and 0.9 ppm.

Microscopic Modeling of Intersubband Optical Processes in Type II Semiconductor Quantum Wells: Linear Absorption

NASA Technical Reports Server (NTRS)

Li, Jian-Zhong; Kolokolov, Kanstantin I.; Ning, Cun-Zheng

2003-01-01

Linear absorption spectra arising from intersubband transitions in semiconductor quantum well heterostructures are analyzed using quantum kinetic theory by treating correlations to the first order within Hartree-Fock approximation. The resulting intersubband semiconductor Bloch equations take into account extrinsic dephasing contributions, carrier-longitudinal optical phonon interaction and carrier-interface roughness interaction which is considered with Ando s theory. As input for resonance lineshape calculation, a spurious-states-free 8-band kp Hamiltonian is used, in conjunction with the envelop function approximation, to compute self-consistently the energy subband structure of electrons in type II InAs/AlSb single quantum well structures. We demonstrate the interplay of nonparabolicity and many-body effects in the mid-infrared frequency range for such heterostructures.

Structural control of nonlinear optical absorption and refraction in dense metal nanoparticle arrays.

PubMed

Kohlgraf-Owens, Dana C; Kik, Pieter G

2009-08-17

The linear and nonlinear optical properties of a composite containing interacting spherical silver nanoparticles embedded in a dielectric host are studied as a function of interparticle separation using three dimensional frequency domain simulations. It is shown that for a fixed amount of metal, the effective third-order nonlinear susceptibility of the composite chi((3))(omega) can be significantly enhanced with respect to the linear optical properties, due to a combination of resonant surface plasmon excitation and local field redistribution. It is shown that this geometry-dependent susceptibility enhancement can lead to an improved figure of merit for nonlinear absorption. Enhancement factors for the nonlinear susceptibility of the composite are calculated, and the complex nature of the enhancement factors is discussed.

Optical properties of rhodamine 6G-doped TiO2 sol-gel films

NASA Astrophysics Data System (ADS)

Tomás, S. A.; Stolik, S.; Palomino, R.; Lozada, R.; Persson, C.; Ahuja, R.; Pepe, I.; Ferreira da Silva, A.

2005-06-01

The optical properties of titania (TiO2) thin films prepared by the sol-gel process and doped with rhodamine 6G were studied by Photoacoustic Spectroscopy. Rhodamine 6G-doping was achieved by adding 0.01%, 0.02%, 0.05% y 0.1% mol rhodamine to a solution that contained titanium isopropoxide as precursor. Two absorption regions were distinguished in the absorption spectrum of a typical rhodamine 6G-doped TiO2 film. A shift of these bands occured as a function of rhodamine 6G-doping concentration. In addition, the optical absorption and band gap energy for rutile-phase TiO2 films were calculated employing the full-potential linearized augmented plane wave method. A comparison of these calculations with experimental data of TiO2 films prepared by sol-gel at room temperature was performed.

Influence of the light propagation models on a linearized photoacoustic image reconstruction of the light absorption coefficient

NASA Astrophysics Data System (ADS)

Okawa, Shinpei; Hirasawa, Takeshi; Kushibiki, Toshihiro; Ishihara, Miya

2015-03-01

Quantification of the optical properties of the tissues and blood by noninvasive photoacoustic (PA) imaging may provide useful information for screening and early diagnosis of diseases. Linearized 2D image reconstruction algorithm based on PA wave equation and the photon diffusion equation (PDE) can reconstruct the image with computational cost smaller than a method based on 3D radiative transfer equation. However, the reconstructed image is affected by the differences between the actual and assumed light propagations. A quantitative capability of a linearized 2D image reconstruction was investigated and discussed by the numerical simulations and the phantom experiment in this study. The numerical simulations with the 3D Monte Carlo (MC) simulation and the 2D finite element calculation of the PDE were carried out. The phantom experiment was also conducted. In the phantom experiment, the PA pressures were acquired by a probe which had an optical fiber for illumination and the ring shaped P(VDF-TrFE) ultrasound transducer. The measured object was made of Intralipid and Indocyanine green. In the numerical simulations, it was shown that the linearized image reconstruction method recovered the absorption coefficients with alleviating the dependency of the PA amplitude on the depth of the photon absorber. The linearized image reconstruction method worked effectively under the light propagation calculated by 3D MC simulation, although some errors occurred. The phantom experiments validated the result of the numerical simulations.

First principles electron-correlated calculations of optical absorption in magnesium clusters★

NASA Astrophysics Data System (ADS)

Shinde, Ravindra; Shukla, Alok

2017-11-01

In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mgn (n = 2-5), corresponding to valence transitions. Geometry optimization of several low-lying isomers of each cluster was carried out using coupled-cluster singles doubles (CCSD) approach, and these geometries were subsequently employed to perform ground and excited state calculations using either the full-CI (FCI) or the multi-reference singles-doubles configuration interaction (MRSDCI) approach, within the frozen-core approximation. Our calculated photoabsorption spectrum of magnesium dimer (Mg2) is in excellent agreement with the experiments both for peak positions, and intensities. Owing to the sufficiently inclusive electron-correlation effects, these results can serve as benchmarks against which future experiments, as well as calculations performed using other theoretical approaches, can be tested. Supplementary material in the form of one pdf fille available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80356-6.

Effects of the approximations of light propagation on quantitative photoacoustic tomography using two-dimensional photon diffusion equation and linearization

NASA Astrophysics Data System (ADS)

Okawa, Shinpei; Hirasawa, Takeshi; Kushibiki, Toshihiro; Ishihara, Miya

2017-12-01

Quantitative photoacoustic tomography (QPAT) employing a light propagation model will play an important role in medical diagnoses by quantifying the concentration of hemoglobin or a contrast agent. However, QPAT by the light propagation model with the three-dimensional (3D) radiative transfer equation (RTE) requires a huge computational load in the iterative forward calculations involved in the updating process to reconstruct the absorption coefficient. The approximations of the light propagation improve the efficiency of the image reconstruction for the QPAT. In this study, we compared the 3D/two-dimensional (2D) photon diffusion equation (PDE) approximating 3D RTE with the Monte Carlo simulation based on 3D RTE. Then, the errors in a 2D PDE-based linearized image reconstruction caused by the approximations were quantitatively demonstrated and discussed in the numerical simulations. It was clearly observed that the approximations affected the reconstructed absorption coefficient. The 2D PDE-based linearized algorithm succeeded in the image reconstruction of the region with a large absorption coefficient in the 3D phantom. The value reconstructed in the phantom experiment agreed with that in the numerical simulation, so that it was validated that the numerical simulation of the image reconstruction predicted the relationship between the true absorption coefficient of the target in the 3D medium and the reconstructed value with the 2D PDE-based linearized algorithm. Moreover, the the true absorption coefficient in 3D medium was estimated from the 2D reconstructed image on the basis of the prediction by the numerical simulation. The estimation was successful in the phantom experiment, although some limitations were revealed.

The role of molecular conformation and polarizable embedding for one- and two-photon absorption of disperse orange 3 in solution.

PubMed

Silva, Daniel L; Murugan, N Arul; Kongsted, Jacob; Rinkevicius, Zilvinas; Canuto, Sylvio; Ågren, Hans

2012-07-19

Solvent effects on the one- and two-photon absorption (1PA and 2PA) of disperse orange 3 (DO3) in dimethyl sulfoxide (DMSO) are studied using a discrete polarizable embedding (PE) response theory. The scheme comprises a quantum region containing the chromophore and an atomically granulated classical region for the solvent accounting for full interactions within and between the two regions. Either classical molecular dynamics (MD) or hybrid Car-Parrinello (CP) quantum/classical (QM/MM) molecular dynamics simulations are employed to describe the solvation of DO3 in DMSO, allowing for an analysis of the effect of the intermolecular short-range repulsion, long-range attraction, and electrostatic interactions on the conformational changes of the chromophore and also the effect of the solute-solvent polarization. PE linear response calculations are performed to verify the character, solvatochromic shift, and overlap of the two lowest energy transitions responsible for the linear absorption spectrum of DO3 in DMSO in the visible spectral region. Results of the PE linear and quadratic response calculations, performed using uncorrelated solute-solvent configurations sampled from either the classical or hybrid CP QM/MM MD simulations, are used to estimate the width of the line shape function of the two electronic lowest energy excited states, which allow a prediction of the 2PA cross-sections without the use of empirical parameters. Appropriate exchange-correlation functionals have been employed in order to describe the charge-transfer process following the electronic transitions of the chromophore in solution.

Synthesis and spectral properties of Methyl-Phenyl pyrazoloquinoxaline fluorescence emitters: Experiment and DFT/TDDFT calculations

NASA Astrophysics Data System (ADS)

Gąsiorski, P.; Matusiewicz, M.; Gondek, E.; Uchacz, T.; Wojtasik, K.; Danel, A.; Shchur, Ya.; Kityk, A. V.

2018-01-01

Paper reports the synthesis and spectroscopic studies of two novel 1-Methyl-3-phenyl-1H-pyrazolo[3,4-b]quinoxaline (PQX) derivatives with 6-substituted methyl (MeMPPQX) or methoxy (MeOMPPQX) side groups. The optical absorption and fluorescence emission spectra are recorded in solvents of different polarity. Steady state and time-resolved spectroscopy provide photophysical characterization of MeMPPQX and MeOMPPQX dyes as materials for potential luminescence or electroluminescence applications. Measured optical absorption and fluorescence emission spectra are compared with quantum-chemical DFT/TDDFT calculations using long-range corrected xc-functionals, LRC-BLYP and CAM-B3LYP in combination with self-consistent reaction field model based on linear response (LR), state specific (SS) or corrected linear response (CLR) solvations. Performances of relevant theoretical models and approaches are compared. The reparameterized LRC-BLYP functional (ω = 0.231 Bohr-1) in combination with CLR solvation provides most accurate prediction of both excitation and emission energies. The MeMPPQX and MeOMPPQX dyes represent efficient fluorescence emitters in blue-green region of the visible spectra.

Infrared reduction, an efficient method to control the non-linear optical property of graphene oxide in femtosecond regime

NASA Astrophysics Data System (ADS)

Bhattacharya, S.; Maiti, R.; Saha, S.; Das, A. C.; Mondal, S.; Ray, S. K.; Bhaktha, S. B. N.; Datta, P. K.

2016-04-01

Graphene Oxide (GO) has been prepared by modified Hummers method and it has been reduced using an IR bulb (800-2000 nm). Both as grown GO and reduced graphene oxide (RGO) have been characterized using Raman spectroscopy and X-ray photoelectron spectroscopy (XPS). Raman spectra shows well documented Dband and G-band for both the samples while blue shift of G-band confirms chemical functionalization of graphene with different oxygen functional group. The XPS result shows that the as-prepared GO contains 52% of sp2 hybridized carbon due to the C=C bonds and 33% of carbon atoms due to the C-O bonds. As for RGO, increment of the atomic % of the sp2 hybridized carbon atom to 83% and rapid decrease in atomic % of C=O bonds confirm an efficient reduction with infrared radiation. UV-Visible absorption spectrum also confirms increment of conjugation with increased reduction. Non-linear optical properties of both GO and RGO are measured using single beam open aperture Z-Scan technique in femtosecond regime. Intensity dependent nonlinear phenomena are observed. Depending upon the intensity, both saturable absorption and two photon absorption contribute to the non-linearity of both the samples. Saturation dominates at low intensity (~ 127 GW/cm2) while two photon absorption become prominent at higher intensities (from 217 GW/cm2 to 302 GW/cm2). We have calculated the two-photon absorption co-efficient and saturation intensity for both the samples. The value of two photon absorption co-efficient (for GO~ 0.0022-0.0037 cm/GW and for RGO~ 0.0128-0.0143 cm/GW) and the saturation intensity (for GO~57 GW/cm2 and for RGO~ 194GW/cm2) is increased with reduction. Increase in two photon absorption coefficient with increasing intensity can also suggest that there may be multi-photon absorption is taking place.

Optical absorption in 3D topological insulator Bi2Te3 with applications to THz detectors (Presentation Recording)

NASA Astrophysics Data System (ADS)

Sengupta, Parijat; Bellotti, Enrico

2015-08-01

Topological insulators (TI) are a new class of materials that have an energy gap in bulk but possess gapless states bound to the sample surface or edge that have been theoretically predicted and experimentally observed [1]. The topological state in Bi2Te3 is characterized by a linear dispersion and a Dirac cone at the Γpoint. The optical absorption on the surface of a TI is given by the standard graphene-like απ/2 when a linear dispersion is assumed. Realistically, at k-points away from Γ, higher order cubic terms in k that represent the underlying hexagonal symmetry [2] of the crystal dominate and give rise to warping of bands. The optical absorption of a ferromagnetic coated gapped 3D TI film with warping terms considered is longer απ/2 but significantly modified. We demonstrate, by using wave functions from a continuum-Hamiltonian and Fermi-golden rule, the absorption spectrum on the surface of a TI as a function of the chemical potential, film-thickness and incident photon energy. A linear response theory based calculation is also performed using the Kubo formula to determine the longitudinal optical conductivity whose real part gives absorption as a function of photon frequency. The absorption in materials with Dirac fermions which is significantly higher than in normal THz detectors [3] can be further modulated in a TI by explicitly including the warping term making them highly efficient and tunable photodetectors. [1] M.Hasan and C.Kane, Rev.Mod.Phys. 82, 3045(2010) [2] L.Fu, Phys.Rev.Lett.103, 266801(2009) [3] X.Zhang et al., Phys. Rev B, 82, 245107(2010)

A linear and nonlinear study of Mira

NASA Astrophysics Data System (ADS)

Cox, A. N.; Ostlie, D. A.

1993-12-01

Both linear and nonlinear calculations of the 331 day, long period variable star Mira have been undertaken to see what radial pulsation mode is naturally selected. Models are similar to those considered in the linear nonadiabatic stellar pulsation study of Ostlie and Cox (1986). Models are considered with masses near one solar mass, luminosities between 4000 and 5000 solar luminosities, and effective temperatures of approximately 3000 K. These models have fundamental mode periods that closely match the pulsation period of Mira. The equation of state for the stellar material is given by the Stellingwerf (1975ab) procedure, and the opacity is obtained from a fit by Cahn that matches the low temperature molecular absorption data for the poplulation I Ross-Aller 1 mixture calculated from the Los Alamos Astrophysical Opacity Library. For the linear study, the Cox, Brownlee, and Eilers (1966) approximation is used for the linear theory variation of the convection luminosity. For the nonlinear work, the method described by Ostlie (1990) and Cox (1990) is followed. Results showing internal details of the radial fundamental and first overtone modes behavior in linear theory are presented. Preliminary radial fundamental mode nonlinear calculations are discussed. The very tentative conclusion is that neither the fundamental or first overtone mode is excluded from being the actual observed one.

Correlation of an infrared absorption with carriers in rare-earth monoantimonides

NASA Astrophysics Data System (ADS)

Kwon, Y. S.; Jung, M. H.; Lee, K. R.; Kimura, S.; Suzuki, T.

1997-09-01

Dielectric constants spectra were obtained in the single crystals LaSb, PrSb, GdSb and DySb at several temperatures. The spectra for these crystals except for LaSb show Drude's behavior with a hump due to an anomalous absorption lying at about 0.25 eV. The inverse of effective electron number ( NIA) of the absorption is linear in temperature, and the NIA at each temperature is dependent on the square of the effective Bohr magneton of each rare-earth ion. The sum of the number of effective electrons due to Drude adsorption and that due to infrared absorption agree well with the number of carriers obtained from their band calculations or their dHvAs. Therefore, this absorption seems to be due to the intraband transition induced by the scattering between the spin of carriers and the localized magnetic moments at each site of rare-earth ion.

Laboratory measurement of the absorption coefficient of riboflavin for ultraviolet light (365 nm).

PubMed

Iseli, Hans Peter; Popp, Max; Seiler, Theo; Spoerl, Eberhard; Mrochen, Michael

2011-03-01

Corneal cross-linking (CXL) is an increasingly used treatment technique for stabilizing the cornea in keratoconus. Cross-linking (polymerization) between collagen fibrils is induced by riboflavin (vitamin B2) and ultraviolet light (365 nm). Although reported to reach a constant value at higher riboflavin concentrations, the Lambert-Beer law predicts a linear increase in the absorption coefficient. This work was carried out to determine absorption behavior at different riboflavin concentrations and to further investigate the purported plateau absorption coefficient value of riboflavin and to identify possible bleaching effects. The Lambert-Beer law was used to calculate the absorption coefficient at various riboflavin concentrations. The following investigated concentrations of riboflavin solutions were prepared using a mixture of 0.5% riboflavin and 20% Dextran T500 dissolved in 0.9% sodium chloride solution: 0%, 0.02%, 0.03%, 0.04%, 0.05%, 0.06%, 0.08%, 0.1%, 0.2%, 0.3%, 0.4%, and 0.5%, and were investigated with and without aperture plate implementation. An additional test series measured the transmitted power at selected riboflavin concentrations over time. In diluted solutions, a linear correlation exists between the absorption coefficient and riboflavin concentration. The absorption coefficient reaches a plateau, but this occurs at a higher riboflavin concentration (0.1%) than previously reported (just above 0.04%). Transmitted light power increases over time, indicating a bleaching effect of riboflavin. The riboflavin concentration can be effectively varied as a treatment parameter in a considerably broader range than previously thought. Copyright 2011, SLACK Incorporated.

Analytical Energy Dispersive X-Ray Fluorescence Measurements with a Scanty Amounts of Plant and Soil Materials

NASA Astrophysics Data System (ADS)

Mittal, R.; Rao, P.; Kaur, P.

2018-01-01

Elemental evaluations in scanty powdered material have been made using energy dispersive X-ray fluorescence (EDXRF) measurements, for which formulations along with specific procedure for sample target preparation have been developed. Fractional amount evaluation involves an itinerary of steps; (i) collection of elemental characteristic X-ray counts in EDXRF spectra recorded with different weights of material, (ii) search for linearity between X-ray counts and material weights, (iii) calculation of elemental fractions from the linear fit, and (iv) again linear fitting of calculated fractions with sample weights and its extrapolation to zero weight. Thus, elemental fractions at zero weight are free from material self absorption effects for incident and emitted photons. The analytical procedure after its verification with known synthetic samples of macro-nutrients, potassium and calcium, was used for wheat plant/ soil samples obtained from a pot experiment.

The CO2 absorption continuum by high pressure CRDS in the 1.74 μm window

NASA Astrophysics Data System (ADS)

Mondelain, D.; Campargue, A.; Čermák, P.; Gamache, R. R.; Kassi, S.; Tashkun, S. A.; Tran, H.

2017-12-01

The very weak absorption continuum of CO2 is studied by Cavity Ring Down Spectroscopy in three 20 cm-1 wide spectral intervals near the centre of the 1.74 μm window (5693-5795 cm-1). For each spectral interval, a set of room temperature spectra is recorded at pressures between 0 and 10 bar thanks to a high pressure CRDS spectrometer. The absorption continuum is retrieved after subtraction of the contributions due to Rayleigh scattering and to local lines of CO2 and water (present as an impurity in the sample) from the measured extinction. Due to some deficiencies of the CO2 HITRAN2012 line list, a composite line list had to be built on the basis of the Ames calculated line list with line positions adjusted according to the Carbon Dioxide Spectroscopic Databank and self-broadening and pressure shift coefficients calculated with the Complex Robert Bonamy method. The local line contribution of the CO2 monomer is calculated using this list and a Voigt profile truncated at ±25 cm-1 from the line centre. Line mixing effects were taken into account through the use of the impact and Energy Corrected Sudden approximations. The density dependence of the retrieved continuum absorption was found to be purely quadratic in the low frequency interval below 5710 cm-1 but a small significant linear contribution was required to reproduce the observations above this value. This linear increase is tentatively attributed to the foreign-continuum of water vapor present in CO2 sample with a relative concentration of some tens ppm. The retrieved binary coefficient is observed to vary smoothly with the wavenumber with a minimum value of 6×10-10 cm-1 amagat-2. By gathering the present data with the results reported in Kassi et al. J Quant Spectrosc Radiat Transf 2015;167:97, a recommended set of binary coefficients is provided for the 5700-5950 cm-1 region.

Nonlinear optical transmittance of semiconductors in the presence of high-intensity radiation fields

NASA Astrophysics Data System (ADS)

Dong, H. M.; Han, F. W.; Duan, Y. F.; Huang, F.; Liu, J. L.

2018-04-01

We developed a systematic theoretical study of nonlinear optical properties of semiconductors. The eight-band kṡp model and the energy-balance equation are employed to calculate the transmission and optical absorption coefficients in the presence of both the linear one-photon absorption and the nonlinear two-photon absorption (TPA) processes. A substantial reduction of the optical transmittance far below the band-gap can be observed under relatively high-intensity radiation fields due to the nonlinear TPA. The TPA-induced optical transmittance decreases with increasing intensity of the radiation fields. Our theoretical results are in line with those observed experimentally. The theoretical approach can be applied to understand the nonlinear optical properties of semiconductors under high-field conditions.

Spectroscopy as a tool for geochemical modeling

NASA Astrophysics Data System (ADS)

Kopacková, Veronika; Chevrel, Stephane; Bourguignon, Anna

2011-11-01

This study focused on testing the feasibility of up-scaling ground-spectra-derived parameters to HyMap spectral and spatial resolution and whether they could be further used for a quantitative determination of the following geochemical parameters: As, pH and Clignite content. The study was carried on the Sokolov lignite mine as it represents a site with extreme material heterogeneity and high heavy-metal gradients. A new segmentation method based on the unique spectral properties of acid materials was developed and applied to the multi-line HyMap image data corrected for BRDF and atmospheric effects. The quantitative parameters were calculated for multiple absorption features identified within the VIS/VNIR/SWIR regions (simple band ratios, absorption band depth and quantitative spectral feature parameters calculated dynamically for each spectral measurement (centre of the absorption band (λ), depth of the absorption band (D), width of the absorption band (Width), and asymmetry of the absorption band (S)). The degree of spectral similarity between the ground and image spectra was assessed. The linear models for pH, As and the Clignite content of the whole and segmented images were cross-validated on the selected homogenous areas defined in the HS images using ground truth. For the segmented images, reliable results were achieved as follows: As: R2=0.84, Clignite: R2=0.88 and R2 pH: R2= 0.57.

Infrared laser spectroscopy of the linear C13 carbon cluster

NASA Technical Reports Server (NTRS)

Giesen, T. F.; Van Orden, A.; Hwang, H. J.; Fellers, R. S.; Provencal, R. A.; Saykally, R. J.

1994-01-01

The infrared absorption spectrum of a linear, 13-atom carbon cluster (C13) has been observed by using a supersonic cluster beam-diode laser spectrometer. Seventy-six rovibrational transitions were measured near 1809 wave numbers and assigned to an antisymmetric stretching fundamental in the 1 sigma g+ ground state of C13. This definitive structural characterization of a carbon cluster in the intermediate size range between C10 and C20 is in apparent conflict with theoretical calculations, which predict that clusters of this size should exist as planar monocyclic rings.

The case of escape probability as linear in short time

NASA Astrophysics Data System (ADS)

Marchewka, A.; Schuss, Z.

2018-02-01

We derive rigorously the short-time escape probability of a quantum particle from its compactly supported initial state, which has a discontinuous derivative at the boundary of the support. We show that this probability is linear in time, which seems to be a new result. The novelty of our calculation is the inclusion of the boundary layer of the propagated wave function formed outside the initial support. This result has applications to the decay law of the particle, to the Zeno behaviour, quantum absorption, time of arrival, quantum measurements, and more.

Influence of image charge effect on impurity-related optical absorption coefficients and refractive index changes in a spherical quantum dot

NASA Astrophysics Data System (ADS)

Vartanian, A. L.; Asatryan, A. L.; Vardanyan, L. A.

2017-03-01

We have investigated the influence of an image charge effect (ICE) on the energies of the ground and first few excited states of a hydrogen-like impurity in a spherical quantum dot (QD) in the presence of an external electric field. The oscillator strengths of transitions from the 1 s -like state to excited states of 2px and 2pz symmetries are calculated as the functions of the strengths of the confinement potential and the electric field. Also, we have studied the effect of image charges on linear and third-order nonlinear optical absorption coefficients and refractive index changes (RICs). The results show that image charges lead to the decrease of energies for all the hydrogen-like states, to the significant enhancement of the oscillator strengths of transitions between the impurity states, and to comparatively large blue shifts in linear, nonlinear, and total absorption coefficients and refractive index changes. Our results indicate that the total optical characteristics can be controlled by the strength of the confinement and the electric field.

Optical response in a laser-driven quantum pseudodot system

NASA Astrophysics Data System (ADS)

Kilic, D. Gul; Sakiroglu, S.; Ungan, F.; Yesilgul, U.; Kasapoglu, E.; Sari, H.; Sokmen, I.

2017-03-01

We investigate theoretically the intense laser-induced optical absorption coefficients and refractive index changes in a two-dimensional quantum pseudodot system under an uniform magnetic field. The effects of non-resonant, monochromatic intense laser field upon the system are treated within the framework of high-frequency Floquet approach in which the system is supposed to be governed by a laser-dressed potential. Linear and nonlinear absorption coefficients and relative changes in the refractive index are obtained by means of the compact-density matrix approach and iterative method. The results of numerical calculations for a typical GaAs quantum dot reveal that the optical response depends strongly on the magnitude of external magnetic field and characteristic parameters of the confinement potential. Moreover, we have demonstrated that the intense laser field modifies the confinement and thereby causes remarkable changes in the linear and nonlinear optical properties of the system.

A Hybrid Density Functional Theory/Molecular Mechanics Approach for Linear Response Properties in Heterogeneous Environments.

PubMed

Rinkevicius, Zilvinas; Li, Xin; Sandberg, Jaime A R; Mikkelsen, Kurt V; Ågren, Hans

2014-03-11

We introduce a density functional theory/molecular mechanical approach for computation of linear response properties of molecules in heterogeneous environments, such as metal surfaces or nanoparticles embedded in solvents. The heterogeneous embedding environment, consisting from metallic and nonmetallic parts, is described by combined force fields, where conventional force fields are used for the nonmetallic part and capacitance-polarization-based force fields are used for the metallic part. The presented approach enables studies of properties and spectra of systems embedded in or placed at arbitrary shaped metallic surfaces, clusters, or nanoparticles. The capability and performance of the proposed approach is illustrated by sample calculations of optical absorption spectra of thymidine absorbed on gold surfaces in an aqueous environment, where we study how different organizations of the gold surface and how the combined, nonadditive effect of the two environments is reflected in the optical absorption spectrum.

Photoabsorption of green and red fluorescent protein chromophore anions in vacuo.

PubMed

Wan, Songbo; Liu, Shasha; Zhao, Guangjiu; Chen, Maodu; Han, Keli; Sun, Mengtao

2007-09-01

Photoabsorption properties of green and red fluorescent protein chromophore anions in vacuo were investigated theoretically, based on the experimental results in gas phase [Phys. Rev. Lett. 2001, 87, 228102; Phys. Rev. Lett. 2003, 90, 118103]. Their calculated transition energies in absorption with TD-DFT and ZINDO methods are directly compared to the experimental reports in gas phase, and the calculations with ZINDO method can correctly reproduce the absorption spectra. The orientation and strength of their transition dipole moments were revealed with transition density. We also showed the orientation and result of their intramolecular charge transfer with transition difference density. The calculated results show that with the increase of the extended conjugated system, the orientation of transition dipole moments and the orientation of charge transfer can be reversed. They are the linear responds with the external electric fields. These theoretical results reveal the insight understanding of the photoinduced dynamics of green and red fluorescent protein chromophore anions and cations in vacuo.

Extension of the quasistatic far-wing line shape theory to multicomponent anisotropic potentials

NASA Technical Reports Server (NTRS)

Ma, Q.; Tipping, R. H.

1994-01-01

The formalism developed previously for the calculation of the far-wing line shape function and the corresponding absorption coefficient using a single-component anisotropic interaction term and the binary collision and quasistatic approximations is generalized to multicomponent anisotropic potential functions. Explicit expressions are presented for several common cases, including the long-range dipole-dipole plus dipole-quadrupole interaction and a linear molecule interacting with a perturber atom. After determining the multicomponent functional representation for the interaction between the CO2 and Ar from previously published data, we calculate the theoretical line shape function and the corresponding absorption due to the nu(sub 3) band of CO2 in the frequency range 2400-2580 cm(exp -1) and compare our results with previous calculations carried out using a single-component anisotropic interaction, and with the results obtained assuming Lorentzian line shapes. The principal uncertainties in the present results, possible refinements of the theoretical formalism, and the applicability to other systems are discussed briefly.

Theoretical Analysis of Optical Absorption and Emission in Mixed Noble Metal Nanoclusters.

PubMed

Day, Paul N; Pachter, Ruth; Nguyen, Kiet A

2018-04-26

In this work, we studied theoretically two hybrid gold-silver clusters, which were reported to have dual-band emission, using density functional theory (DFT) and linear and quadratic response time-dependent DFT (TDDFT). Hybrid functionals were found to successfully predict absorption and emission, although explanation of the NIR emission from the larger cluster (cluster 1) requires significant vibrational excitation in the final state. For the smaller cluster (cluster 2), the Δ H(0-0) value calculated for the T1 → S0 transition, using the PBE0 functional, is in good agreement with the measured NIR emission, and the calculated T2 → S0 value is in fair agreement with the measured visible emission. The calculated T1 → S0 phosphorescence Δ H(0-0) for cluster 1 is close to the measured visible emission energy. In order for the calculated phosphorescence for cluster 1 to agree with the intense NIR emission reported experimentally, the vibrational energy of the final state (S0) is required to be about 0.7 eV greater than the zero-point vibrational energy.

Study of electron-related intersubband optical properties in three coupled quantum wells wires with triangular transversal section

NASA Astrophysics Data System (ADS)

Tiutiunnyk, A.; Tulupenko, V.; Akimov, V.; Demediuk, R.; Morales, A. L.; Mora-Ramos, M. E.; Radu, A.; Duque, C. A.

2015-11-01

This work concerns theoretical study of confined electrons in a low-dimensional structure consisting of three coupled triangular GaAs/AlxGa1-xAs quantum wires. Calculations have been made in the effective mass and parabolic band approximations. In the calculations a diagonalization method to find the eigenfunctions and eigenvalues of the Hamiltonian was used. A comparative analysis of linear and nonlinear optical absorption coefficients and the relative change in the refractive index was made, which is tied to the intersubband electron transitions.

A User''s Guide to the Zwikker-Kosten Transmission Line Code (ZKTL)

NASA Technical Reports Server (NTRS)

Kelly, J. J.; Abu-Khajeel, H.

1997-01-01

This user's guide documents updates to the Zwikker-Kosten Transmission Line Code (ZKTL). This code was developed for analyzing new liner concepts developed to provide increased sound absorption. Contiguous arrays of multi-degree-of-freedom (MDOF) liner elements serve as the model for these liner configurations, and Zwikker and Kosten's theory of sound propagation in channels is used to predict the surface impedance. Transmission matrices for the various liner elements incorporate both analytical and semi-empirical methods. This allows standard matrix techniques to be employed in the code to systematically calculate the composite impedance due to the individual liner elements. The ZKTL code consists of four independent subroutines: 1. Single channel impedance calculation - linear version (SCIC) 2. Single channel impedance calculation - nonlinear version (SCICNL) 3. Multi-channel, multi-segment, multi-layer impedance calculation - linear version (MCMSML) 4. Multi-channel, multi-segment, multi-layer impedance calculation - nonlinear version (MCMSMLNL) Detailed examples, comments, and explanations for each liner impedance computation module are included. Also contained in the guide are depictions of the interactive execution, input files and output files.

Linear and nonlinear optical properties in an asymmetric double quantum well under intense laser field: Effects of applied electric and magnetic fields

NASA Astrophysics Data System (ADS)

Yesilgul, U.; Al, E. B.; Martínez-Orozco, J. C.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.; Ungan, F.; Kasapoglu, E.

2016-08-01

In the present study, the effects of electric and magnetic fields on the linear and third-order nonlinear optical absorption coefficients and relative change of the refractive index in asymmetric GaAs/GaAlAs double quantum wells under intense laser fields are theoretically investigated. The electric field is oriented along the growth direction of the heterostructure while the magnetic field is taken in-plane. The intense laser field is linear polarization along the growth direction. Our calculations are made using the effective-mass approximation and the compact density-matrix approach. Intense laser effects on the system are investigated with the use of the Floquet method with the consequent change in the confinement potential of heterostructures. Our results show that the increase of the electric and magnetic fields blue-shifts the peak positions of the total absorption coefficient and of the total refractive index while the increase of the intense laser field firstly blue-shifts the peak positions and later results in their red-shifting.

Optical properties of armchair (7, 7) single walled carbon nanotubes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gharbavi, K.; Badehian, H., E-mail: hojatbadehian@gmail.com

2015-07-15

Full potential linearized augmented plane waves method with the generalized gradient approximation for the exchange-correlation potential was applied to calculate the optical properties of (7, 7) single walled carbon nanotubes. The both x and z directions of the incident photons were applied to estimate optical gaps, dielectric function, electron energy loss spectroscopies, optical conductivity, optical extinction, optical refractive index and optical absorption coefficient. The results predict that dielectric function, ε (ω), is anisotropic since it has higher peaks along z-direction than x-direction. The static optical refractive constant were calculated about 1.4 (z-direction) and 1.1 (x- direction). Moreover, the electron energymore » loss spectroscopy showed a sharp π electron plasmon peaks at about 6 eV and 5 eV for z and x-directions respectively. The calculated reflection spectra show that directions perpendicular to the tube axis have further optical reflection. Moreover, z-direction indicates higher peaks at absorption spectra in low range energies. Totally, increasing the diameter of armchair carbon nanotubes cause the optical band gap, static optical refractive constant and optical reflectivity to decrease. On the other hand, increasing the diameter cause the optical absorption and the optical conductivity to increase. Moreover, the sharp peaks being illustrated at optical spectrum are related to the 1D structure of CNTs which confirm the accuracy of the calculations.« less

Optimizing electrostatic field calculations with the Adaptive Poisson-Boltzmann Solver to predict electric fields at protein-protein interfaces II: explicit near-probe and hydrogen-bonding water molecules.

PubMed

Ritchie, Andrew W; Webb, Lauren J

2014-07-17

We have examined the effects of including explicit, near-probe solvent molecules in a continuum electrostatics strategy using the linear Poisson-Boltzmann equation with the Adaptive Poisson-Boltzmann Solver (APBS) to calculate electric fields at the midpoint of a nitrile bond both at the surface of a monomeric protein and when docked at a protein-protein interface. Results were compared to experimental vibrational absorption energy measurements of the nitrile oscillator. We examined three methods for selecting explicit water molecules: (1) all water molecules within 5 Å of the nitrile nitrogen; (2) the water molecule closest to the nitrile nitrogen; and (3) any single water molecule hydrogen-bonding to the nitrile. The correlation between absolute field strengths with experimental absorption energies were calculated and it was observed that method 1 was only an improvement for the monomer calculations, while methods 2 and 3 were not significantly different from the purely implicit solvent calculations for all protein systems examined. Upon taking the difference in calculated electrostatic fields and comparing to the difference in absorption frequencies, we typically observed an increase in experimental correlation for all methods, with method 1 showing the largest gain, likely due to the improved absolute monomer correlations using that method. These results suggest that, unlike with quantum mechanical methods, when calculating absolute fields using entirely classical models, implicit solvent is typically sufficient and additional work to identify hydrogen-bonding or nearest waters does not significantly impact the results. Although we observed that a sphere of solvent near the field of interest improved results for relative field calculations, it should not be consider a panacea for all situations.

Zn-VI quasiparticle gaps and optical spectra from many-body calculations.

PubMed

Riefer, A; Weber, N; Mund, J; Yakovlev, D R; Bayer, M; Schindlmayr, Arno; Meier, C; Schmidt, W G

2017-06-01

The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the [Formula: see text] (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn-VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe-Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO.

Examination for optimization of synchrotron radiation spectrum for the x ray depth lithography

NASA Astrophysics Data System (ADS)

Dany, Raimund

1992-06-01

The effect of reducing the vertical distribution of synchrotron radiation on its spectral distribution is examined through resin irradiation. The resulting filter effect is compared to that of absorption filters. Transmission coefficients of titanium, gold, and polyamide were calculated from linear absorption coefficients with the Beer law. The use of a diaphragm in X-ray depth lithography, which is the first step of the LIGA (Lithography Galvanoforming Molding) process, is discussed. A calorimetric device for determining the synchrotron radiation power and distribution was developed and tested. Measurements at the ELSA storage ring show a strong dependence of the vertical emittance on the electron current.

Study of activation of metal samples from LDEF-1 and Spacelab-2

NASA Technical Reports Server (NTRS)

Laird, C. E.

1991-01-01

The activation of metal samples and other material orbited onboard the Long Duration Exposure Facility (LDEF) and Spacelab-2 were studied. Measurements of the radioactivities of spacecraft materials were made, and corrections for self-absorption and efficiency were calculated. Activation cross sections for specific metal samples were updated while cross sections for other materials were tabulated from the scientific literature. Activation cross sections for 200 MeV neutrons were experimentally determined. Linear absorption coefficients, half lives, branching ratios and other pertinent technical data needed for LDEF sample analyses were tabulated. The status of the sample counting at low background facilities at national laboratories is reported.

The effects of the electric and intense laser field on the binding energies of donor impurity states (1s and 2p±) and optical absorption between the related states in an asymmetric parabolic quantum well

NASA Astrophysics Data System (ADS)

Kasapoglu, E.; Sakiroglu, S.; Sökmen, I.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.

2016-10-01

We have calculated the effects of electric and intense laser fields on the binding energies of the ground and some excited states of conduction electrons coupled to shallow donor impurities as well as the total optical absorption coefficient for transitions between 1s and 2p± electron-impurity states in a asymmetric parabolic GaAs/Ga1-x AlxAs quantum well. The binding energies were obtained using the effective-mass approximation within a variational scheme. Total absorption coefficient (linear and nonlinear absorption coefficient) for the transitions between any two impurity states were calculated from first- and third-order dielectric susceptibilities derived within a perturbation expansion for the density matrix formalism. Our results show that the effects of the electric field, intense laser field, and the impurity location on the binding energy of 1s-impurity state are more pronounced compared with other impurity states. If the well center is changed to be Lc<0 (Lc>0), the effective well width decreases (increases), and thus we can obtain the red or blue shift in the resonant peak position of the absorption coefficient by changing the intensities of the electric and non-resonant intense laser field as well as dimensions of the well and impurity positions.

High-Resolution IR Absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons in the 3-micrometers Region: Role of Periphery

NASA Technical Reports Server (NTRS)

Maltseva, Elena; Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Huang, Xinchuan; Lee, Timothy J.; Tielens, Alexander G. G. M.; Oomens, Jos; Buma, Wybren Jan

2017-01-01

In this work we report on high-resolution IR absorption studies that provide a detailed view on how the peripheral structure of irregular polycyclic aromatic hydrocarbons (PAHs) affects the shape and position of their 3-micrometers absorption band. To this purpose we present mass-selected, high-resolution absorption spectra of cold and isolated phenanthrene, pyrene, benz[a]antracene, chrysene, triphenylene, and perylene molecules in the 2950-3150 per cm range. The experimental spectra are compared with standard harmonic calculations, and anharmonic calculations using a modified version of the SPECTRO program that incorporates a Fermi resonance treatment utilizing intensity redistribution. We show that the 3-micrometers region is dominated by the effects of anharmonicity, resulting in many more bands than would have been expected in a purely harmonic approximation. Importantly, we find that anharmonic spectra as calculated by SPECTRO are in good agreement with the experimental spectra. Together with previously reported high-resolution spectra of linear acenes, the present spectra provide us with an extensive dataset of spectra of PAHs with a varying number of aromatic rings, with geometries that range from open to highly-condensed structures, and featuring CH groups in all possible edge configurations. We discuss the astrophysical implications of the comparison of these spectra on the interpretation of the appearance of the aromatic infrared 3-micrometers band, and on features such as the two-component emission character of this band and the 3-micrometers emission plateau.

High-resolution IR Absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons in the 3 μm Region: Role of Periphery

NASA Astrophysics Data System (ADS)

Maltseva, Elena; Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Huang, Xinchuan; Lee, Timothy J.; Tielens, Alexander G. G. M.; Oomens, Jos; Buma, Wybren Jan

2016-11-01

In this work we report on high-resolution IR absorption studies that provide a detailed view on how the peripheral structure of irregular polycyclic aromatic hydrocarbons (PAHs) affects the shape and position of their 3 μm absorption band. For this purpose, we present mass-selected, high-resolution absorption spectra of cold and isolated phenanthrene, pyrene, benz[a]antracene, chrysene, triphenylene, and perylene molecules in the 2950-3150 cm-1 range. The experimental spectra are compared with standard harmonic calculations and anharmonic calculations using a modified version of the SPECTRO program that incorporates a Fermi resonance treatment utilizing intensity redistribution. We show that the 3 μm region is dominated by the effects of anharmonicity, resulting in many more bands than would have been expected in a purely harmonic approximation. Importantly, we find that anharmonic spectra as calculated by SPECTRO are in good agreement with the experimental spectra. Together with previously reported high-resolution spectra of linear acenes, the present spectra provide us with an extensive data set of spectra of PAHs with a varying number of aromatic rings, with geometries that range from open to highly condensed structures, and featuring CH groups in all possible edge configurations. We discuss the astrophysical implications of the comparison of these spectra on the interpretation of the appearance of the aromatic infrared 3 μm band, and on features such as the two-component emission character of this band and the 3 μm emission plateau.

Tomography for two-dimensional gas temperature distribution based on TDLAS

NASA Astrophysics Data System (ADS)

Luo, Can; Wang, Yunchu; Xing, Fei

2018-03-01

Based on tunable diode laser absorption spectroscopy (TDLAS), the tomography is used to reconstruct the combustion gas temperature distribution. The effects of number of rays, number of grids, and spacing of rays on the temperature reconstruction results for parallel ray are researched. The reconstruction quality is proportional to the ray number. The quality tends to be smoother when the ray number exceeds a certain value. The best quality is achieved when η is between 0.5 and 1. A virtual ray method combined with the reconstruction algorithms is tested. It is found that virtual ray method is effective to improve the accuracy of reconstruction results, compared with the original method. The linear interpolation method and cubic spline interpolation method, are used to improve the calculation accuracy of virtual ray absorption value. According to the calculation results, cubic spline interpolation is better. Moreover, the temperature distribution of a TBCC combustion chamber is used to validate those conclusions.

Efficient reverse saturable absorption of sol-gel hybrid plasmonic glasses

NASA Astrophysics Data System (ADS)

Lundén, H.; Lopes, C.; Lindgren, M.; Liotta, A.; Chateau, D.; Lerouge, F.; Chaput, F.; Désert, A.; Parola, S.

2017-07-01

Monolithic silica sol-gel glasses doped with platinum(II) acetylide complexes possessing respectively four or six phenylacetylene units (PE2-CH2OH and PE3-CH2OH) in combination with various concentrations of spherical and bipyramidal gold nanoparticles (AuNPs) known to enhance non-linear optical absorption, were prepared and polished to high optical quality. The non-linear absorption of the glasses was measured and compared to glasses doped solely with AuNPs, a platinum(II) acetylide with shorter delocalized structure, or combinations of both. At 532 nm excitation wavelength the chromophore inhibited the non-linear scattering previously found for glasses only doped with AuNPs. The measured non-linear absorption was attributed to reverse saturable absorption from the chromophore, as previously reported for PE2-CH2OH/AuNP glasses. At 600 nm strong nonlinear absorption was observed for the PE3-CH2OH/AuNPs glasses, also attributed to reverse saturable absorption. But contrary to previous findings for PE2-CH2OH/AuNPs, no distinct enhancement of the non-linear absorption for PE3-CH2OH/AuNPs was observed. A numerical population model for PE3-CH2OH was used to give a qualitative explanation of this difference. A stronger linear absorption in PE3-CH2OH would cause the highly absorbing triplet state to populate quicker during the leading edge of the laser pulse and this would in turn reduce the influence from two-photon absorption enhancement from AuNPs.

Calculation of Electronic and Optical Properties of AgGaO2 Polymorphs Using Many-Body Approaches

NASA Astrophysics Data System (ADS)

Dadsetani, Mehrdad; Nejatipour, Reihan

2018-02-01

Ab initio calculations based on many-body perturbation theory have been used to study the electronic and optical properties of AgGaO2 in rhombohedral, hexagonal, and orthorhombic phases. GW calculations showed that AgGaO2 is an indirect-bandgap semiconductor in all three phases with energy bandgap of 2.35 eV, 2.23 eV, and 2.07 eV, in good agreement with available experimental values. By solving the Bethe-Salpeter equation (BSE) using the full potential linearized augmented plane wave basis, optical properties of the AgGaO2 polymorphs were calculated and compared with those obtained using the GW-corrected random phase approximation (RPA) and with existing experimental data. Strong anisotropy in the optical absorption spectra was observed, and the excitonic structures which were absent in the RPA calculations were reproduced in GWBSE calculations, in good agreement with the optical absorption spectrum of the rhombohedral phase. While modifying peak positions and intensities of the absorption spectra, the GWBSE gave rise to the redistribution of oscillator strengths. In comparison with the z-polarized response, excitonic effects in the x-polarized response were dominant. In the x- (and y-) polarized responses of r- and h-AgGaO2, spectral features and excitonic effects occur at the lower energies, but in the case of o-AgGaO2, the spectral structures of the z-polarized response occur at lower energies. In addition, the low-energy loss functions of AgGaO2 were calculated and compared using the GWBSE approach. Spectral features in the energy loss function components near the bandgap region were attributed to corresponding excitonic structures in the imaginary part of the dielectric function.

Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.

PubMed

Fransson, Thomas; Saue, Trond; Norman, Patrick

2016-05-10

The influences of group 12 (Zn, Cd, Hg) metal-substitution on the valence spectra and phosphorescence parameters of porphyrins (P) have been investigated in a relativistic setting. In order to obtain valence spectra, this study reports the first application of the damped linear response function, or complex polarization propagator, in the four-component density functional theory framework [as formulated in Villaume et al. J. Chem. Phys. 2010 , 133 , 064105 ]. It is shown that the steep increase in the density of states as due to the inclusion of spin-orbit coupling yields only minor changes in overall computational costs involved with the solution of the set of linear response equations. Comparing single-frequency to multifrequency spectral calculations, it is noted that the number of iterations in the iterative linear equation solver per frequency grid-point decreases monotonously from 30 to 0.74 as the number of frequency points goes from one to 19. The main heavy-atom effect on the UV/vis-absorption spectra is indirect and attributed to the change of point group symmetry due to metal-substitution, and it is noted that substitutions using heavier atoms yield small red-shifts of the intense Soret-band. Concerning phosphorescence parameters, the adoption of a four-component relativistic setting enables the calculation of such properties at a linear order of response theory, and any higher-order response functions do not need to be considered-a real, conventional, form of linear response theory has been used for the calculation of these parameters. For the substituted porphyrins, electronic coupling between the lowest triplet states is strong and results in theoretical estimates of lifetimes that are sensitive to the wave function and electron density parametrization. With this in mind, we report our best estimates of the phosphorescence lifetimes to be 460, 13.8, 11.2, and 0.00155 s for H2P, ZnP, CdP, and HgP, respectively, with the corresponding transition energies being equal to 1.46, 1.50, 1.38, and 0.89 eV.

Aerosol Angstrom Absorption Coefficient Comparisons during MILAGRO.

NASA Astrophysics Data System (ADS)

Marley, N. A.; Marchany-Rivera, A.; Kelley, K. L.; Mangu, A.; Gaffney, J. S.

2007-12-01

Measurements of aerosol absorption were obtained as part of the MAX-Mex component of the MILAGRO field campaign at site T0 (Instituto Mexicano de Petroleo in Mexico City) by using a 7-channel aethalometer (Thermo- Anderson) during the month of March, 2006. The absorption measurements obtained in the field at 370, 470, 520, 590, 660, 880, and 950 nm were used to determine the aerosol Angstrom absorption exponents by linear regression. Since, unlike other absorbing aerosol species (e.g. humic like substances, nitrated PAHs), black carbon absorption is relatively constant from the ultraviolet to the infrared with an Angstrom absorption exponent of -1 (1), a comparison of the Angstrom exponents can indicate the presence of aerosol components with an enhanced UV absorption over that expected from BC content alone. The Angstrom exponents determined from the aerosol absorption measurements obtained in the field varied from - 0.7 to - 1.3 during the study and was generally lower in the afternoon than the morning hours, indicating an increase in secondary aerosol formation and photochemically generated UV absorbing species in the afternoon. Twelve-hour integrated samples of fine atmospheric aerosols (<0.1micron) were also collected at site T0 and T1 (Universidad Technologica de Tecamac, State of Mexico) from 5 am to 5 pm (day) and from 5 pm to 5 am (night) during the month of March 2006. Samples were collected on quartz fiber filters with high volume impactor samplers. Continuous absorption spectra of these aerosol samples have been obtained in the laboratory from 280 to 900nm with the use of an integrating sphere coupled to a UV spectrometer (Beckman DU with a Labsphere accessory). The integrating sphere allows the detector to collect and spatially integrate the total radiant flux reflected from the sample and therefore allows for the measurement of absorption on highly reflective or diffusely scattering samples. These continuous spectra have also been used to obtain the aerosol Angstrom absorption exponents by linear regression over the entire UV-visible spectral range. These results are compared to results obtained from the absorbance measurements obtained in the field. The differences in calculated Angstrom absorption exponents between the field and laboratory measurements are attributed partly to the differences in time resolution of the sample collection resulting in heavier particle pileup on the filter surface of the 12-hour samples. Some differences in calculated results can also be attributed to the presence of narrow band absorbers below 400 nm that do not fall in the wavelengths covered by the 7 wavelengths of the aethalometer. 1. Marley, N.A., J.S. Gaffney, J.C. Baird, C.A. Blazer, P.J. Drayton, and J.E. Frederick, "The determination of scattering and absorption coefficients of size-fractionated aerosols for radiative transfer calculations." Aerosol Sci. Technol., 34, 535-549, (2001). This work was conducted as part of the Department of Energy's Atmospheric Science Program as part of the Megacity Aerosol Experiment - Mexico City during MILAGRO. This research was supported by the Office of Science (BER), U.S. Department of Energy Grant No. DE-FG02-07ER64329. We also wish to thank Mexican Scientists and students for their assistance from the Instituto Mexicano de Petroleo (IMP) and CENICA.

Solvent effects on the vibronic one-photon absorption profiles of dioxaborine heterocycles

NASA Astrophysics Data System (ADS)

Wang, Yan-Hua; Halik, Marcus; Wang, Chuan-Kui; Marder, Seth R.; Luo, Yi

2005-11-01

The vibronic profiles of one-photon absorption spectra of dioxaborine heterocycles in gas phase and solution have been calculated at the Hartree-Fock and density-functional-theory levels. The polarizable continuum model has been applied to simulate the solvent effect, while the linear coupling model is used to compute the Franck-Condon and Herzberg-Teller contributions. It is found that a good agreement between theory and experiment can be achieved when the solvent effect and electron correlation are taken into account simultaneously. For the first excited charge-transfer state, the maximum of its Herzberg-Teller profile is blueshifted from that of the Franck-Condon profile. The shifted energy is found to be around 0.2eV, which agrees well with the measured energy difference between two- and one-photon absorptions of the first excited state.

Dust coagulation in ISM

NASA Technical Reports Server (NTRS)

Chokshi, Arati; Tielens, Alexander G. G. M.; Hollenbach, David

1989-01-01

Coagulation is an important mechanism in the growth of interstellar and interplanetary dust particles. The microphysics of the coagulation process was theoretically analyzed as a function of the physical properties of the coagulating grains, i.e., their size, relative velocities, temperature, elastic properties, and the van der Waal interaction. Numerical calculations of collisions between linear chains provide the wave energy in individual particles and the spectrum of the mechanical vibrations set up in colliding particles. Sticking probabilities are then calculated using simple estimates for elastic deformation energies and for the attenuation of the wave energy due to absorption and scattering processes.

Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework

NASA Astrophysics Data System (ADS)

Cunningham, Brian; Grüning, Myrta; Azarhoosh, Pooya; Pashov, Dimitar; van Schilfgaarde, Mark

2018-03-01

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B 76, 165106 (2007), 10.1103/PhysRevB.76.165106] for the electronic structure with the solution of the ladder approximation to the Bethe-Salpeter equation for the macroscopic dielectric function. The solution of the Bethe-Salpeter equation has been implemented within an all-electron framework, using a linear muffin-tin orbital basis set, with the contribution from the nonlocal self-energy to the transition dipole moments (in the optical limit) evaluated explicitly. This approach addresses those systems whose electronic structure is poorly described within the standard perturbative GW approaches with density-functional theory calculations as a starting point. The merits of this approach have been exemplified by calculating optical absorption spectra of a strongly correlated transition metal oxide, NiO, and a narrow gap semiconductor, Ge. In both cases, the calculated spectrum is in good agreement with the experiment. It is also shown that for systems whose electronic structure is well-described within the standard perturbative GW , such as Si, LiF, and h -BN , the performance of the present approach is in general comparable to the standard GW plus Bethe-Salpeter equation. It is argued that both vertex corrections to the electronic screening and the electron-phonon interaction are responsible for the observed systematic overestimation of the fundamental band gap and spectrum onset.

Solvent effects on the absorption spectrum and first hyperpolarizability of keto-enol tautomeric forms of anil derivatives: A Monte Carlo/quantum mechanics study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Adriano Junior, L.; Fonseca, T. L.; Castro, M. A.

2016-06-21

Theoretical results for the absorption spectrum and electric properties of the enol and keto tautomeric forms of anil derivatives in the gas-phase and in solution are presented. The electronic properties in chloroform, acetonitrile, methanol, and water were determined by carrying out sequential Monte Carlo simulations and quantum mechanics calculations based on the time dependent density functional theory and on the second-order Møller–Plesset perturbation theory method. The results illustrate the role played by electrostatic interactions in the electronic properties of anil derivatives in a liquid environment. There is a significant increase of the dipole moment in solution (20%-100%) relative to themore » gas-phase value. Solvent effects are mild for the absorption spectrum and linear polarizability but they can be particularly important for first hyperpolarizability. A large first hyperpolarizability contrast between the enol and keto forms is observed when absorption spectra present intense lowest-energy absorption bands. Dynamic results for the first hyperpolarizability are in qualitative agreement with the available experimental results.« less

Models of filter-based particle light absorption measurements

NASA Astrophysics Data System (ADS)

Hamasha, Khadeejeh M.

Light absorption by aerosol is very important in the visible, near UN, and near I.R region of the electromagnetic spectrum. Aerosol particles in the atmosphere have a great influence on the flux of solar energy, and also impact health in a negative sense when they are breathed into lungs. Aerosol absorption measurements are usually performed by filter-based methods that are derived from the change in light transmission through a filter where particles have been deposited. These methods suffer from interference between light-absorbing and light-scattering aerosol components. The Aethalometer is the most commonly used filter-based instrument for aerosol light absorption measurement. This dissertation describes new understanding of aerosol light absorption obtained by the filter method. The theory uses a multiple scattering model for the combination of filter and particle optics. The theory is evaluated using Aethalometer data from laboratory and ambient measurements in comparison with photoacoustic measurements of aerosol light absorption. Two models were developed to calculate aerosol light absorption coefficients from the Aethalometer data, and were compared to the in-situ aerosol light absorption coefficients. The first is an approximate model and the second is a "full" model. In the approximate model two extreme cases of aerosol optics were used to develop a model-based calibration scheme for the 7-wavelength Aethalometer. These cases include those of very strong scattering aerosols (Ammonium sulfate sample) and very absorbing aerosols (kerosene soot sample). The exponential behavior of light absorption in the strong multiple scattering limit is shown to be the square root of the total absorption optical depth rather than linear with optical depth as is commonly assumed with Beer's law. 2-stream radiative transfer theory was used to develop the full model to calculate the aerosol light absorption coefficients from the Aethalometer data. This comprehensive model allows for studying very general cases of particles of various sizes embedded on arbitrary filter media. Application of this model to the Reno Aerosol Optics Study (Laboratory data) shows that the aerosol light absorption coefficients are about half of the Aethalometer attenuation coefficients, and there is a reasonable agreement between the model calculated absorption coefficients at 521 nm and the measured photoacoustic absorption coefficients at 532 nm. For ambient data obtained during the Las Vegas study, it shows that the model absorption coefficients at 521 nm are larger than the photoacoustic coefficients at 532 nm. Use of the 2-stream model shows that particle penetration depth into the filter has a strong influence on the interpretation of filter-based aerosol light absorption measurements. This is likely explanation for the difference found between model results for filter-based aerosol light absorption and those from photoacoustic measurements for ambient and laboratory aerosol.

Electronic structure and linear optical properties of ZnSe and ZnSe:Mn.

PubMed

Su, Kang; Wang, Yuhua

2010-03-01

As an important wide band-gap II-VI semiconductor, ZnSe has attracted much attention for its various applications in photo-electronic devices such as blue light-emitting diodes and blue-green diode lasers. Mn-doped ZnSe is an excellent quantum dot material. The electronic structures of the sphalerite ZnSe and ZnSe:Mn were calculated using the Vienna ab initio Simulation Package with ultra-soft pseudo potentials and Material Studio. The calculated equilibrium lattice constants agree well with the experimental values. Using the optimized equilibrium lattice constants, the densities of states and energy band structures were further calculated. By analyzing the partial densities of states, the contributions of different electron states in different atoms were estimated. The p states of Zn mostly contribute to the top of the valence band, and the s states of Zn and the s states of Se have major effects on the bottom of the conduction band. The calculated results of ZnSe:Mn show the band gap was changed from 2.48 to 1.1 eV. The calculated linear optical properties, such as refractive index and absorption spectrum, are in good agreement with experimental values.

A multimode vibronic treatment of absorption, resonance Raman, and hyper-Rayleigh scattering of excitonically coupled molecular dimers

NASA Astrophysics Data System (ADS)

Myers Kelley, Anne

2003-08-01

The linear absorption spectra, resonance Raman excitation profiles and depolarization dispersion curves, and hyper-Rayleigh scattering profiles are calculated for excitonically coupled homodimers of a model electron donor-acceptor "push-pull" conjugated chromophore as a function of dimer geometry. The vibronic eigenstates of the dimer are calculated by diagonalizing the matrix of transition dipole couplings among the vibronic transitions of the constituent monomers. The absorption spectra show the usual red- or blueshifted transitions for J-type or H-type dimers, respectively. When the electronic coupling is large compared with the vibronic width of the monomer spectrum, the dimer absorption spectra exhibit simple Franck-Condon progressions having reduced vibronic intensities compared with the monomer, and the resonance Raman excitation profiles are shifted but otherwise only weakly perturbed. When the coupling is comparable to the vibronic width, the H-dimer absorption spectra exhibit irregular vibronic frequency spacings and intensity patterns and the effects on the Raman excitation profiles are larger. There is strong dispersion in the Raman depolarization ratios for dimer geometries in which both transitions carry oscillator strength. The first hyperpolarizabilities are somewhat enhanced in J-dimers and considerably reduced in H-dimers. These effects on the molecular β will amplify the effects of dimerization on the ground-state dipole moment in electro-optic materials formed from chromophore-doped polymers that must be electric field poled to obtain the net alignment needed for a macroscopic χ(2).

Squeezing resulting from a fourth-order interaction in a degenerate parametric amplifier with absorption losses

NASA Astrophysics Data System (ADS)

Garca Fernández, P.; Colet, P.; Toral, R.; San Miguel, M.; Bermejo, F. J.

1991-05-01

The squeezing properties of a model of a degenerate parametric amplifier with absorption losses and an added fourth-order nonlinearity have been analyzed. The approach used consists of obtaining the Langevin equation for the optical field from the Heisenberg equation provided that a linearization procedure is valid. The steady states of the deterministic equations have been obtained and their local stability has been analyzed. The stationary covariance matrix has been calculated below and above threshold. Below threshold, a squeezed vacuum state is obtained and the nonlinear effects in the fluctuations have been taken into account by a Gaussian decoupling. In the case above threshold, a phase-squeezed coherent state is obtained and numerical simulations allowed to compute the time interval, depending on the loss parameter, on which the system jumps from one stable state to the other. Finally, the variances numerically determined have been compared with those obtained from the linearized theory and the limits of validity of the linear theory have been analyzed. It has become clear that the nonlinear contribution may perhaps be profitably used for the construction of above-threshold squeezing devices.

HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS IN THE 3 μ m REGION: ROLE OF PERIPHERY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maltseva, Elena; Petrignani, Annemieke; Buma, Wybren Jan

2016-11-01

In this work we report on high-resolution IR absorption studies that provide a detailed view on how the peripheral structure of irregular polycyclic aromatic hydrocarbons (PAHs) affects the shape and position of their 3 μ m absorption band. For this purpose, we present mass-selected, high-resolution absorption spectra of cold and isolated phenanthrene, pyrene, benz[a]antracene, chrysene, triphenylene, and perylene molecules in the 2950–3150 cm{sup −1} range. The experimental spectra are compared with standard harmonic calculations and anharmonic calculations using a modified version of the SPECTRO program that incorporates a Fermi resonance treatment utilizing intensity redistribution. We show that the 3 μmore » m region is dominated by the effects of anharmonicity, resulting in many more bands than would have been expected in a purely harmonic approximation. Importantly, we find that anharmonic spectra as calculated by SPECTRO are in good agreement with the experimental spectra. Together with previously reported high-resolution spectra of linear acenes, the present spectra provide us with an extensive data set of spectra of PAHs with a varying number of aromatic rings, with geometries that range from open to highly condensed structures, and featuring CH groups in all possible edge configurations. We discuss the astrophysical implications of the comparison of these spectra on the interpretation of the appearance of the aromatic infrared 3 μ m band, and on features such as the two-component emission character of this band and the 3 μ m emission plateau.« less

Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules

NASA Astrophysics Data System (ADS)

Marazzi, Marco; Gattuso, Hugo; Monari, Antonio; Assfeld, Xavier

2018-04-01

Bio-macromolecules as DNA, lipid membranes and (poly)peptides are essential compounds at the core of biological systems. The development of techniques and methodologies for their characterization is therefore necessary and of utmost interest, even though difficulties can be experienced due to their intrinsic complex nature. Among these methods, spectroscopies, relying on optical properties are especially important to determine their macromolecular structures and behaviors, as well as the possible interactions and reactivity with external dyes – often drugs or pollutants – that can (photo)sensitize the bio-macromolecule leading to eventual chemical modifications, thus damages. In this review, we will focus on the theoretical simulation of electronic spectroscopies of bio-macromolecules, considering their secondary structure and including their interaction with different kind of (photo)sensitizers. Namely, absorption, emission and electronic circular dichroism (CD) spectra are calculated and compared with the available experimental data. Non-linear properties will be also taken into account by two-photon absorption, a highly promising technique (i) to enhance absorption in the red and infra-red windows and (ii) to enhance spatial resolution. Methodologically, the implications of using implicit and explicit solvent, coupled to quantum and thermal samplings of the phase space, will be addressed. Especially, hybrid quantum mechanics/ molecular mechanics (QM/MM) methods are explored for a comparison with solely QM methods, in order to address the necessity to consider an accurate description of environmental effects on spectroscopic properties of biological systems.

Quantification and parametrization of non-linearity effects by higher-order sensitivity terms in scattered light differential optical absorption spectroscopy

NASA Astrophysics Data System (ADS)

Puķīte, Jānis; Wagner, Thomas

2016-05-01

We address the application of differential optical absorption spectroscopy (DOAS) of scattered light observations in the presence of strong absorbers (in particular ozone), for which the absorption optical depth is a non-linear function of the trace gas concentration. This is the case because Beer-Lambert law generally does not hold for scattered light measurements due to many light paths contributing to the measurement. While in many cases linear approximation can be made, for scenarios with strong absorptions non-linear effects cannot always be neglected. This is especially the case for observation geometries, for which the light contributing to the measurement is crossing the atmosphere under spatially well-separated paths differing strongly in length and location, like in limb geometry. In these cases, often full retrieval algorithms are applied to address the non-linearities, requiring iterative forward modelling of absorption spectra involving time-consuming wavelength-by-wavelength radiative transfer modelling. In this study, we propose to describe the non-linear effects by additional sensitivity parameters that can be used e.g. to build up a lookup table. Together with widely used box air mass factors (effective light paths) describing the linear response to the increase in the trace gas amount, the higher-order sensitivity parameters eliminate the need for repeating the radiative transfer modelling when modifying the absorption scenario even in the presence of a strong absorption background. While the higher-order absorption structures can be described as separate fit parameters in the spectral analysis (so-called DOAS fit), in practice their quantitative evaluation requires good measurement quality (typically better than that available from current measurements). Therefore, we introduce an iterative retrieval algorithm correcting for the higher-order absorption structures not yet considered in the DOAS fit as well as the absorption dependence on temperature and scattering processes.

UV-Vis spectroscopic study and DFT calculation on the solvent effect of trimethoprim in neat solvents and aqueous mixtures.

PubMed

Almandoz, M C; Sancho, M I; Duchowicz, P R; Blanco, S E

2014-08-14

The solvatochromic behavior of trimethoprim (TMP) was analyzed using UV-Vis spectroscopy and DFT methods in neat and binary aqueous solvent mixtures. The effects of solvent dipolarity/polarizability and solvent-solute hydrogen bonding interactions on the absorption maxima were evaluated by means of the linear solvation energy relationship concept of Kamlet and Taft. This analysis indicated that both interactions play an important role in the position of the absorption maxima in neat solvents. The simulated absorption spectra of TMP and TMP:(solvent)n complexes in ACN and H2O using TD-DFT methods were in agreement with the experimental ones. Binary aqueous mixtures containing as co-solvents DMSO, ACN and EtOH were studied. Preferential solvation was detected as a nonideal behavior of the wavenumber curve respective to the analytical mole fraction of co-solvent in all binary systems. TMP molecules were preferentially solvated by the organic solvent over the whole composition range. Index of preferential solvation, as well as the influence of solvent parameters were calculated as a function of solvent composition. Copyright © 2014 Elsevier B.V. All rights reserved.

Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rüger, Robert, E-mail: rueger@scm.com; Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam; Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig

2016-05-14

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of twomore » compared to TD-DFTB.« less

Intersubband linear and nonlinear optical response of the delta-doped SiGe quantum well

NASA Astrophysics Data System (ADS)

Duque, C. A.; Akimov, V.; Demediuk, R.; Belykh, V.; Tiutiunnyk, A.; Morales, A. L.; Restrepo, R. L.; Mora-Ramos, M. E.; Fomina, O.; Tulupenko, V.

2015-11-01

The degree of ionization, controlled by external fields, of delta-doped layers inside the quantum wells can affect their energy structure, therefore delta-doped QWs can be used to engineer different kinds of tunable THz optical devices on intersubband transitions. Here it is calculated and analyzed the linear and nonlinear (Kerr-type) optical response, including absorption coefficient and refractive index change of 20 nm-wide Si0.8Ge0.2/Si/Si0.8Ge0.2 QW structures n-delta-doped either at the center or at the edge of the well under different temperatures. The conduction subband energy structure was found self-consistently, including the calculation of the impurity binding energy. Our results show that the degree of ionization of the impurity layer as well as the heterostructure symmetry has a strong influence on optical properties of the structures in THz region.

Binding energy of donor impurity states and optical absorption in the Tietz-Hua quantum well under an applied electric field

NASA Astrophysics Data System (ADS)

Al, E. B.; Kasapoglu, E.; Sakiroglu, S.; Duque, C. A.; Sökmen, I.

2018-04-01

For a quantum well which has the Tietz-Hua potential, the ground and some excited donor impurity binding energies and the total absorption coefficients, including linear and third order nonlinear terms for the transitions between the related impurity states with respect to the structure parameters and the impurity position as well as the electric field strength are investigated. The binding energies were obtained using the effective-mass approximation within a variational scheme and the optical transitions between any two impurity states were calculated by using the density matrix formalism and the perturbation expansion method. Our results show that the effects of the electric field and the structure parameters on the optical transitions are more pronounced. So we can adjust the red or blue shift in the peak position of the absorption coefficient by changing the strength of the electric field as well as the structure parameters.

Magneto-optical absorption and cyclotron-phonon resonance in graphene monolayer

NASA Astrophysics Data System (ADS)

Hoi, Bui Dinh; Phuong, Le Thi Thu; Phong, Tran Cong

2018-03-01

The optical absorption power by Dirac fermions in a graphene monolayer subjected to a perpendicular magnetic field is calculated using a projection operator technique. The electron-optical phonon interaction with optical deformation potential is taken into account. By varying the photon frequency (energy), we observe in the absorption power a series of cyclotron-phonon resonance (CPR) peaks (i.e., the phonon-assisted cyclotron resonance). It is seen that the resonant photon energy is linearly proportional to the square root of the magnetic field. Also, the half width at half maximum (HWHM) of CPR peaks depends on the magnetic field by the law HWHM = 7.42 √{B } but does not depend on the temperature. In particular, the magnetic field and temperature dependences of the position and HWHM of CPR peaks are in good agreement with those obtained recently by the perturbation theory and an experiment in graphene.

Experimental study of refrigeration performance based on linear Fresnel solar thermal photovoltaic system

NASA Astrophysics Data System (ADS)

Song, Jinghui; Yuan, Hui; Xia, Yunfeng; Kan, Weimin; Deng, Xiaowen; Liu, Shi; Liang, Wanlong; Deng, Jianhua

2018-03-01

This paper introduces the working principle and system constitution of the linear Fresnel solar lithium bromide absorption refrigeration cycle, and elaborates several typical structures of absorption refrigeration cycle, including single-effect, two-stage cycle and double-effect lithium bromide absorption refrigeration cycle A 1.n effect absorption chiller system based on the best parameters was introduced and applied to a linear Fresnel solar absorption chiller system. Through the field refrigerator performance test, the results show: Based on this heat cycle design and processing 1.n lithium bromide absorption refrigeration power up to 35.2KW, It can meet the theoretical expectations and has good flexibility and reliability, provides guidance for the use of solar thermal energy.

Interacting dynamic Wannier-Stark ladder driven by a periodic pulse train

NASA Astrophysics Data System (ADS)

Hino, Ken-Ichi; Tong, Xiao Min; Toshima, Nobuyuki

2008-01-01

The electronic structures of the Floquet states of the dynamic Wannier-Stark ladder (DWSL) are examined, where the DWSL is formed by driving the biased superlattices (SLs) by the periodic pulse train (PPT) with the electric field F(t) —with time t —and the temporal period 2π/ω . For a strong F(t) , interminiband interactions, namely, the ac-Zener tunneling (ac-ZT), are predominantly caused in the DWSL. Such a system is termed the interacting DWSL. In order to understand the details of the Floquet states and the modulation patterns by alteration of a couple of the PPT laser parameters, the linear absorption spectra, αabs(ωp;ω) , of optical interband transitions invoked by the monochromatic probe laser fp(t) with the frequency ωp are calculated, where the spectra are not only linear in fp(t) but also nonlinear in F(t) . The exciton effect is not included for the sake of simplicity. For the PPT driving with unit-pulse shapes largely deviated from the square and saw-toothed profiles, the spectra show unexpected dent structures, differing a great deal from the corresponding ac-ZT-free spectra basically similar to those of the original SLs just showing the ascending steplike structure. To deepen the understanding of this anomaly, the spectra of αabs0(ωp;ω)∝∂αabs(ωp;ω)/∂ωp are also calculated, whereby the dent structures become spectral dips showing the negative absorption. It is found that such anomalous behavior is attributed to the ac-ZT between different minibands that accompanies emission/absorption of the nonzero net number of photons with Jω (with J a nonzero integer). This anomaly also shows the unusual time dependence in the dual-time optical susceptibility associated with αabs0(ωp;ω) . Moreover, the possibility of existence of the negative absorption in the more realistic excitonic spectra is speculated.

Optical nonlinearities of excitons in monolayer MoS2

NASA Astrophysics Data System (ADS)

Soh, Daniel B. S.; Rogers, Christopher; Gray, Dodd J.; Chatterjee, Eric; Mabuchi, Hideo

2018-04-01

We calculate linear and nonlinear optical susceptibilities arising from the excitonic states of monolayer MoS2 for in-plane light polarizations, using second-quantized bound and unbound exciton operators. Optical selection rules are critical for obtaining the susceptibilities. We derive the valley-chirality rule for the second-order harmonic generation in monolayer MoS2 and find that the third-order harmonic process is efficient only for linearly polarized input light while the third-order two-photon process (optical Kerr effect) is efficient for circularly polarized light using a higher order exciton state. The absence of linear absorption due to the band gap and the unusually strong two-photon third-order nonlinearity make the monolayer MoS2 excitonic structure a promising resource for coherent nonlinear photonics.

A network model of successive partitioning-limited solute diffusion through the stratum corneum.

PubMed

Schumm, Phillip; Scoglio, Caterina M; van der Merwe, Deon

2010-02-07

As the most exposed point of contact with the external environment, the skin is an important barrier to many chemical exposures, including medications, potentially toxic chemicals and cosmetics. Traditional dermal absorption models treat the stratum corneum lipids as a homogenous medium through which solutes diffuse according to Fick's first law of diffusion. This approach does not explain non-linear absorption and irregular distribution patterns within the stratum corneum lipids as observed in experimental data. A network model, based on successive partitioning-limited solute diffusion through the stratum corneum, where the lipid structure is represented by a large, sparse, and regular network where nodes have variable characteristics, offers an alternative, efficient, and flexible approach to dermal absorption modeling that simulates non-linear absorption data patterns. Four model versions are presented: two linear models, which have unlimited node capacities, and two non-linear models, which have limited node capacities. The non-linear model outputs produce absorption to dose relationships that can be best characterized quantitatively by using power equations, similar to the equations used to describe non-linear experimental data.

Synthesis, linear and nonlinear optical properties of phosphonato-substituted bithiophenes derived from 2,2'-biphenol.

PubMed

Freeman, Jason L; Zhao, Qun; Zhang, Yuanli; Wang, Jianwei; Lawson, Christopher M; Gray, Gary M

2013-10-21

Two new series of phosphonato-substituted bithiophenes, BpP(X)(C4H2S)2H and BpP(X)(C4H2S)2P(X)Bp (Bp = 2,2'-C12H8O2, X = O, S, Se), have been synthesized and characterized using linear absorption and emission spectra, and third-order nonlinear absorption measurements at 430 nm with 27 ps laser pulses. The compounds were synthesized in three steps: (1) reacting lithiated bithiophene with (Et2N)2PCl; (2) reacting the product from the first step with biphenol; and (3) reacting the product from the second step with the appropriate chalcogen. The X-ray crystal structures of two of the compounds, BpP(O)(C4H2S)2P(O)Bp and BpP(Se)(C4H2S)2P(Se)Bp, are reported and show a number of intermolecular π-π interactions. The linear absorption spectra, emission spectra, and emission quantum yields show distinct trends with respect to the chalcogen and the number of phosphorus substituents attached to the 2,2'-bithiophene ring. The compounds show emission maxima at wavelengths ranging from 380-400 nm and, BpP(S)(C4H2S)2H shows a 23-fold increase in fluorescence quantum yield relative to that of 2,2'-bithiophene. Fluorescence lifetimes and radiative and non-radiative decay rate constants for the first singlet excited state have been extracted from the quantum yields using time-dependent DFT calculations. Nonlinear transmission measurements indicate that all of the compounds show nonlinear absorption at 430 nm with 27 ps laser pulses in spite of their low solubilities. Notably, the nonlinear absorption threshold of a 0.16 mol L(-1) CH2Cl2 solution of BpP(Se)(C4H2S)2H is 0.9 J cm(-2). The excellent emission quantum yields and good nonlinear absorptions make these compounds promising candidates for optical power limiting applications and as host materials for violet-blue organic light emitting diodes.

Effect of the concentration of magnetic grains on the linear-optical-absorption coefficient of ferrofluid-doped lyotropic mesophases: deviation from the Beer-Lambert law.

PubMed

Cuppo, F L S; Gómez, S L; Figueiredo Neto, A M

2004-04-01

In this paper is reported a systematic experimental study of the linear-optical-absorption coefficient of ferrofluid-doped isotropic lyotropic mixtures as a function of the magnetic-grains concentration. The linear optical absorption of ferrolyomesophases increases in a nonlinear manner with the concentration of magnetic grains, deviating from the usual Beer-Lambert law. This behavior is associated to the presence of correlated micelles in the mixture which favors the formation of small-scale aggregates of magnetic grains (dimers), which have a higher absorption coefficient with respect to that of isolated grains. We propose that the indirect heating of the micelles via the ferrofluid grains (hyperthermia) could account for this nonlinear increase of the linear-optical-absorption coefficient as a function of the grains concentration.

Spectroscopic investigations using density functional theory on 2-methoxy- 4(phenyliminomethyl)phenol: A non linear optical material

NASA Astrophysics Data System (ADS)

Hijas, K. M.; Madan Kumar, S.; Byrappa, K.; Geethakrishnan, T.; Jeyaram, S.; Nagalakshmi, R.

2018-03-01

Single crystals of 2-methoxy-4(phenyliminomethyl)phenol were grown from ethanol by slow evaporation solution growth technique. Single crystal X-ray diffraction experiment reveals the crystallization in orthorhombic system having non-centrosymmetric space group C2221. Geometrical optimization by density functional theory method was carried out using Gaussian program and compared with experimental results. Detailed experimental and theoretical vibrational analyses were carried out and the results were correlated to find close agreement. Thermal analyses show the material is thermally stable with a melting point of 159 °C. Natural bond orbital analysis was carried out to explain charge transfer interactions through hydrogen bonding. Relatively smaller HOMO-LUMO band gap favors the non linear optical activity of the molecule. Natural population analysis and molecular electrostatic potential calculations visualize the charge distribution in an isolated molecule. Calculated first-order molecular hyperpolarizability and preliminary second harmonic generation test carried out using Kurtz-Perry technique establish 2-methoxy-4(phenyliminomethyl)phenol crystal as a good non linear optical material. Z-scan proposes the material for reverse saturable absorption.

Frequency Modulation and Absorption Improvement of THz Micro-bolometer with Micro-bridge Structure by Spiral-Type Antennas

NASA Astrophysics Data System (ADS)

Gou, Jun; Niu, Qingchen; Liang, Kai; Wang, Jun; Jiang, Yadong

2018-03-01

Antenna-coupled micro-bridge structure is proven to be a good solution to extend infrared micro-bolometer technology for THz application. Spiral-type antennas are proposed in 25 μm × 25 μm micro-bridge structure with a single separate linear antenna, two separate linear antennas, or two connected linear antennas on the bridge legs, in addition to traditional spiral-type antenna on the support layer. The effects of structural parameters of each antenna on THz absorption of micro-bridge structure are discussed for optimized absorption of 2.52 THz wave radiated by far infrared CO2 lasers. The design of spiral-type antenna with two separate linear antennas for wide absorption peak and spiral-type antenna with two connected linear antennas for relatively stable absorption are good candidates for high absorption at low absorption frequency with a rotation angle of 360* n ( n = 1.6). Spiral-type antenna with extended legs also provides a highly integrated micro-bridge structure with fast response and a highly compatible, process-simplified way to realize the structure. This research demonstrates the design of several spiral-type antenna-coupled micro-bridge structures and provides preferred schemes for potential device applications in room temperature sensing and real-time imaging.

Are non-linearity effects of absorption important for MAX-DOAS observations?

NASA Astrophysics Data System (ADS)

Pukite, Janis; Wang, Yang; Wagner, Thomas

2017-04-01

For scattered light observations the absorption optical depth depends non-linearly on the trace gas concentrations if their absorption is strong. This is the case because the Beer-Lambert law is generally not applicable for scattered light measurements due to many (i.e. more than one) light paths contributing to the measurement. While in many cases a linear approximation can be made, for scenarios with strong absorption non-linear effects cannot always be neglected. This is especially the case for observation geometries with spatially extended and diffuse light paths, especially in satellite limb geometry but also for nadir measurements as well. Fortunately the effects of non-linear effects can be quantified by means of expanding the radiative transfer equation in a Taylor series with respect to the trace gas absorption coefficients. Herewith if necessary (1) the higher order absorption structures can be described as separate fit parameters in the DOAS fit and (2) the algorithm constraints of retrievals of VCDs and profiles can be improved by considering higher order sensitivity parameters. In this study we investigate the contribution of the higher order absorption structures for MAX-DOAS observation geometry for different atmospheric and ground properties (cloud and aerosol effects, trace gas amount, albedo) and geometry (different Sun and viewing angles).

Frequency Modulation and Absorption Improvement of THz Micro-bolometer with Micro-bridge Structure by Spiral-Type Antennas.

PubMed

Gou, Jun; Niu, Qingchen; Liang, Kai; Wang, Jun; Jiang, Yadong

2018-03-05

Antenna-coupled micro-bridge structure is proven to be a good solution to extend infrared micro-bolometer technology for THz application. Spiral-type antennas are proposed in 25 μm × 25 μm micro-bridge structure with a single separate linear antenna, two separate linear antennas, or two connected linear antennas on the bridge legs, in addition to traditional spiral-type antenna on the support layer. The effects of structural parameters of each antenna on THz absorption of micro-bridge structure are discussed for optimized absorption of 2.52 THz wave radiated by far infrared CO 2 lasers. The design of spiral-type antenna with two separate linear antennas for wide absorption peak and spiral-type antenna with two connected linear antennas for relatively stable absorption are good candidates for high absorption at low absorption frequency with a rotation angle of 360*n (n = 1.6). Spiral-type antenna with extended legs also provides a highly integrated micro-bridge structure with fast response and a highly compatible, process-simplified way to realize the structure. This research demonstrates the design of several spiral-type antenna-coupled micro-bridge structures and provides preferred schemes for potential device applications in room temperature sensing and real-time imaging.

Instrumentation and signal processing for the detection of heavy water using off axis-integrated cavity output spectroscopy technique

NASA Astrophysics Data System (ADS)

Gupta, A.; Singh, P. J.; Gaikwad, D. Y.; Udupa, D. V.; Topkar, A.; Sahoo, N. K.

2018-02-01

An experimental setup is developed for the trace level detection of heavy water (HDO) using the off axis-integrated cavity output spectroscopy technique. The absorption spectrum of water samples is recorded in the spectral range of 7190.7 cm-1-7191.5 cm-1 with the diode laser as the light source. From the recorded water vapor absorption spectrum, the heavy water concentration is determined from the HDO and water line. The effect of cavity gain nonlinearity with per pass absorption is studied. The signal processing and data fitting procedure is devised to obtain linear calibration curves by including nonlinear cavity gain effects into the calculation. Initial calibration of mirror reflectivity is performed by measurements on the natural water sample. The signal processing and data fitting method has been validated by the measurement of the HDO concentration in water samples over a wide range from 20 ppm to 2280 ppm showing a linear calibration curve. The average measurement time is about 30 s. The experimental technique presented in this paper could be applied for the development of a portable instrument for the fast measurement of water isotopic composition in heavy water plants and for the detection of heavy water leak in pressurized heavy water reactors.

Electron-related linear and nonlinear optical responses in vertically coupled triangular quantum dots

NASA Astrophysics Data System (ADS)

Martínez-Orozco, J. C.; Mora-Ramos, M. E.; Duque, C. A.

2014-11-01

The conduction band states of GaAs-based vertically coupled double triangular quantum dots in two dimensions are investigated within the effective mass and parabolic approximation, using a diagonalization procedure to solve the corresponding Schrödinger-like equation. The effect of an externally applied static electric field is included in the calculation, and the variation of the lowest confined energy levels as a result of the change of the field strength is reported for different geometrical setups. The linear and nonlinear optical absorptions and the relative change of the refractive index, associated with the energy transition between the ground and the first excited state in the system, are studied as a function of the incident light frequency for distinct configurations of inter-dot distance and electric field intensities. The blueshift of the resonant absorption peaks is detected as a consequence of the increment in the field intensity, whereas the opposite effect is obtained from the increase of inter-dot vertical distance. It is also shown that for large enough values of the electric field there is a quenching of the optical absorption due to field-induced change of symmetry of the first excited state wavefunction, in the case of triangular dots of equal shape and size.

Surface plasmon resonance and nonlinear optical behavior of pulsed laser-deposited semitransparent nanostructured copper thin films

NASA Astrophysics Data System (ADS)

Kesarwani, Rahul; Khare, Alika

2018-06-01

In this paper, surface plasmon resonance (SPR) and nonlinear optical properties of semitransparent nanostructured copper thin films fabricated on the glass substrate at 400 °C by pulsed laser deposition technique are reported. The thickness, linear absorption coefficient and linear refractive index of the films were measured by spectroscopic ellipsometer. The average particle size as measured via atomic force microscope was in the range of 12.84-26.02 nm for the deposition time ranging from 5 to 10 min, respectively. X-ray diffraction spectra revealed the formation of Cu (111) and Cu (200) planes. All these thin films exhibited broad SPR peak. The third-order optical nonlinearity of all the samples was investigated via modified z-scan technique using cw laser at a wavelength of 632.8 nm. The open aperture z-scan spectra of Cu thin film deposited for 5 min duration exhibited reverse saturation absorption whereas all the other samples displayed saturation absorption behavior. The nonlinear refractive index coefficient of these films showed a positive sign having the magnitude of the order of 10- 4 cm/W. The real and imaginary parts of susceptibilities were also calculated from the z-scan data and found to be of the order of 10- 6 esu.

On the calculation of the complex wavenumber of plane waves in rigid-walled low-Mach-number turbulent pipe flows

NASA Astrophysics Data System (ADS)

Weng, Chenyang; Boij, Susann; Hanifi, Ardeshir

2015-10-01

A numerical method for calculating the wavenumbers of axisymmetric plane waves in rigid-walled low-Mach-number turbulent flows is proposed, which is based on solving the linearized Navier-Stokes equations with an eddy-viscosity model. In addition, theoretical models for the wavenumbers are reviewed, and the main effects (the viscothermal effects, the mean flow convection and refraction effects, the turbulent absorption, and the moderate compressibility effects) which may influence the sound propagation are discussed. Compared to the theoretical models, the proposed numerical method has the advantage of potentially including more effects in the computed wavenumbers. The numerical results of the wavenumbers are compared with the reviewed theoretical models, as well as experimental data from the literature. It shows that the proposed numerical method can give satisfactory prediction of both the real part (phase shift) and the imaginary part (attenuation) of the measured wavenumbers, especially when the refraction effects or the turbulent absorption effects become important.

Exciton confinement in organic dendrimer quantum wells for opto-electronic applications

NASA Astrophysics Data System (ADS)

Lupton, J. M.; Samuel, I. D. W.; Burn, P. L.; Mukamel, S.

2002-01-01

Organic dendrimers are a fascinating new class of materials for opto-electronic applications. We present coupled electronic oscillator calculations on novel nanoscale conjugated dendrimers for use in organic light-emitting diodes. Strong confinement of excitations at the center of the dendrimers is observed, which accounts for the dependence of intermolecular interactions and charge transport on the degree of branching of the dendrimer. The calculated absorption spectra are in excellent agreement with the measured data and show that benzene rings are shared between excitations on the linear segments of the hyperbranched molecules. The coupled electronic oscillator approach is ideally suited to treat large dendritic molecules.

Anisotropy of atomic bonds formed by p-type dopants in bulk GaN crystals

NASA Astrophysics Data System (ADS)

Lawniczak-Jablonska, K.; Suski, T.; Gorczyca, I.; Christensen, N. E.; Libera, J.; Kachniarz, J.; Lagarde, P.; Cortes, R.; Grzegory, I.

The anisotropy of atomic bonds formed by acceptor dopants with nitrogen in bulk wurtzite GaN crystals was studied by means of linearly polarized synchrotron radiation used in measurements of X-ray-absorption spectra for the K-edgeof Mg and Zn dopants. These spectra correspond to i) a single acceptor N bond along the c-axis and ii) three bonds realized with N atoms occupying the ab-plane perpendicular to the c-axis. The Zn dopant formed resonant spectra similar to that characteristic for Ga cations. In the case of the Mg dopant, similarity to Ga cations was observed for triple bonds in the ab-plane, only. Practically no resonant structure for spectra detected along the c-axis was observed. The absorption spectra were compared with ab initio calculations using the full-potential linear muffin-tin-orbital method. These calculations were also used for determination of the bond length for Mg-N and Zn-N in wurtzite GaN crystals and show that introducing dopants causes an increase of the lengths of the bonds formed by both dopants. Extended X-ray-absorption fine-structure measurements performed for bulk GaN:Zn confirmed the prediction of the theory in the case of the Zn-N bond. Finally, it is suggested that the anisotropy in the length of the Mg-N bonds, related to their larger strength in the case of bonds in the ab-plane, can explain preferential formation of a superlattice consisting of Mg-rich layers arranged in ab-planes of several bulk GaN:Mg crystals observed by transmission electron microscopy. Within the sensitivity of the method used, no parasitic metallic clusters or oxide compounds formed by the considered acceptors in GaN crystals were found.

Subcutaneous insulin absorption explained by insulin's physicochemical properties. Evidence from absorption studies of soluble human insulin and insulin analogues in humans.

PubMed

Kang, S; Brange, J; Burch, A; Vølund, A; Owens, D R

1991-11-01

To study the influence of molecular aggregation on rates of subcutaneous insulin absorption and to attempt to elucidate the mechanism of absorption of conventional soluble human insulin in humans. Seven healthy male volunteers aged 22-43 yr and not receiving any drugs comprised the study. This study consisted of a single-blind randomized comparison of equimolar dosages of 125I-labeled forms of soluble hexameric 2 Zn2+ human insulin and human insulin analogues with differing association states at pharmaceutical concentrations (AspB10, dimeric; AspB28, mixture of monomers and dimers; AspB9, GluB27, monomeric). After an overnight fast and a basal period of 1 h, 0.6 nmol/kg of either 125I-labeled human soluble insulin (Actrapid HM U-100) or 125I-labeled analogue was injected subcutaneously on 4 separate days 1 wk apart. Absorption was assessed by measurement of residual radioactivity at the injection site by external gamma-counting. The mean +/- SE initial fractional disappearance rates for the four preparations were 20.7 +/- 1.9 (hexameric soluble human insulin), 44.4 +/- 2.5 (dimeric analogue AspB10), 50.6 +/- 3.9 (analogue AspB28), and 67.4 +/- 7.4%/h (monomeric analogue AspB9, GluB27). Absorption of the dimeric analogue was significantly faster than that of hexameric human insulin (P less than 0.001); absorption of monomeric insulin analogue AspB9, GluB27 was significantly faster than that of dimeric analogue AspB10 (P less than 0.01). There was an inverse linear correlation between association state and the initial fractional disappearance rates (r = -0.98, P less than 0.02). Analysis of the disappearance data on a log linear scale showed that only the monomeric analogue had a monoexponential course throughout. Two phases in the rates of absorption were identified for the dimer and three for hexameric human insulin. The fractional disappearance rates (%/h) calculated by log linear regression analysis were monomer 73.3 +/- 6.8; dimer 44.4 +/- 2.5 from 0 to 2 h and 68.9 +/- 3.5 from 2.5 h onward; and hexameric insulin 20.7 +/- 1.9 from 0 to 2 h, 45.6 +/- 5.0 from 2.5 to 5 h, and 70.6 +/- 6.3 from 5 h onward. Association state is a major determinant of rates of absorption of insulin and insulin analogues. The lag phase and the subsequent increasing rate of subcutaneous soluble insulin absorption can be explained by the associated state of native insulin in pharmaceutical formulation and its progressive dissociation into smaller units during the absorption process.

Analytical and numerical calculations of optimum design frequency for focused ultrasound therapy and acoustic radiation force.

PubMed

Ergün, A Sanlı

2011-10-01

Focused ultrasound therapy relies on acoustic power absorption by tissue. The stronger the absorption the higher the temperature increase is. However, strong acoustic absorption also means faster attenuation and limited penetration depth. Hence, there is a trade-off between heat generation efficacy and penetration depth. In this paper, we formulated the acoustic power absorption as a function of frequency and attenuation coefficient, and defined two figures of merit to measure the power absorption: spatial peak of the acoustic power absorption density, and the acoustic power absorbed within the focal area. Then, we derived "rule of thumb" expressions for the optimum frequencies that maximized these figures of merit given the target depth and homogeneous tissue type. We also formulated a method to calculate the optimum frequency for inhomogeneous tissue given the tissue composition for situations where the tissue structure can be assumed to be made of parallel layers of homogeneous tissue. We checked the validity of the rules using linear acoustic field simulations. For a one-dimensional array of 4cm acoustic aperture, and for a two-dimensional array of 4×4cm(2) acoustic aperture, we found that the power absorbed within the focal area is maximized at 0.86MHz, and 0.79MHz, respectively, when the target depth is 4cm in muscle tissue. The rules on the other hand predicted the optimum frequencies for acoustic power absorption as 0.9MHz and 0.86MHz, respectively for the 1D and 2D array case, which are within 6% and 9% of the field simulation results. Because radiation force generated by an acoustic wave in a lossy propagation medium is approximately proportional to the acoustic power absorption, these rules can be used to maximize acoustic radiation force generated in tissue as well. Copyright © 2011 Elsevier B.V. All rights reserved.

Linear, non-linear and thermal properties of single crystal of LHMHCl

NASA Astrophysics Data System (ADS)

Kulshrestha, Shobha; Shrivastava, A. K.

2018-05-01

The single crystal of amino acid of L-histidine monohydrochloride was grown by slow evaporation technique at room temperature. High optical quality and appropriate size of crystals were grown under optimized growth conditions. The grown crystals were transparent. Crystals are characterized with different characterizations such as Solubility test, UV-Visible, optical band gap (Eg). With the help of optical data to be calculate absorption coefficient (α), extinction coefficient (k), refractive index (n), dielectric constant (ɛ). These optical constants are shows favorable conditions for photonics devices. Second harmonic generation (NLO) test show the green light emission which is confirm that crystal have properties for laser application. Thermal stability of grown crystal is confirmed by TG/DTA.

X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method

NASA Astrophysics Data System (ADS)

Ching, Wai-Yim; Rulis, Paul

2009-03-01

Over the last eight years, a large number of x-ray absorption near edge structure (XANES) and/or electron energy loss near edge structure (ELNES) spectroscopic calculations for complex oxides and nitrides have been performed using the supercell-OLCAO (orthogonalized linear combination of atomic orbitals) method, obtaining results in very good agreement with experiments. The method takes into account the core-hole effect and includes the dipole matrix elements calculated from ab initio wavefunctions. In this paper, we describe the method in considerable detail, emphasizing the special advantages of this method for large complex systems. Selected results are reviewed and several hitherto unpublished results are also presented. These include the Y K edge of Y ions segregated to the core of a Σ31 grain boundary in alumina, O K edges of water molecules, C K edges in different types of single walled carbon nanotubes, and the Co K edge in the cyanocobalamin (vitamin B12) molecule. On the basis of these results, it is argued that the interpretation of specific features of the calculated XANES/ELNES edges is not simple for complex material systems because of the delocalized nature of the conduction band states. The long-standing notion of the 'fingerprinting' technique for spectral interpretation of experimental data is not tenable. A better approach is to fully characterize the structure under study, using either crystalline data or accurate ab initio modeling. Comparison between calculated XANES/ELNES spectra and available measurements enables us to ascertain the validity of the modeled structure. For complex crystals or structures, it is necessary to use the weighted sum of the spectra from structurally nonequivalent sites for comparison with the measured data. Future application of the supercell-OLCAO method to complex biomolecular systems is also discussed.

Absorption by H2O and H2O-N2 mixtures at 153 GHz

NASA Technical Reports Server (NTRS)

Bauer, A.; Godon, M.; Carlier, J.; Ma, Q.; Tippings, R. H.

1993-01-01

New experimental data on and a theoretical analysis of the absorption coefficient at 153 GHz are presented for pure water vapor and water vapor-nitrogen mixtures. This frequency is 30 GHz lower than the resonant frequency of the nearest strong water line (183 GHz) and complements our previous measurements at 213 GHz. The pressure dependence is observed to be quadratic in the case of pure water vapor, while in the case of mixtures there are both linear and quadratic density components. By fitting our experimental data taken at several temperatures we have obtained the temperature dependence of the absorption. Our experimental data are compared to several theoretical models with and without a continuum contribution, and we find that none of the models is in very good agreement with the data; in the case of pure water vapor, the continuum contribution calculated using the recent theoretical absorption gives the best results. In general, the agreement between the data and the various models is less satisfactory than found previously in the high-frequency wing. The anisotropy in the observed absorption differs from that currently used in atmospheric models.

Characterization, photophysical and DFT calculation study on 2-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline ligand.

PubMed

Jayabharathi, Jayaraman; Thanikachalam, Venugopal; Venkatesh Perumal, Marimuthu

2012-09-01

The synthesized imidazole derivative 2-(2,4-difluorophenyl)-1-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10] phenanthroline (dfpmpip) has been characterized using IR, mass, (1)H, (13)C NMR and elemental analysis. The photophysical properties of dfpmpip have been studied using UV-visible and fluorescence spectroscopy in different solvents. The solvent effect on the absorption and fluorescence bands has been analyzed by a multi-component linear regression. Theoretically calculated bond lengths, bond angles and dihedral angles are found to be slightly higher than that of X-ray Diffraction (XRD) values of its parent compound. The charge distribution has been calculated from the atomic charges by non-linear optical (NLO) and natural bond orbital (NBO) analysis. Since the synthesized imidazole derivative has the largest μ(g)β(0) value, the reported imidazole can be used as potential NLO material. The energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels and the molecular electrostatic potential (MEP) energy surface studies evidenced the existence of intramolecular charge transfer (ICT) within the molecule. Theoretical calculations regarding the chemical potential (μ), hardness (η) and electrophilicity index (ω) have also been calculated. Copyright © 2012 Elsevier B.V. All rights reserved.

Novel D-π-A-π-D type organic chromophores for second harmonic generation and multi-photon absorption applications

NASA Astrophysics Data System (ADS)

Aditya, Pusala; Kumar, Hari; Kumar, Sunil; Rajashekar, Muralikrishna, M.; Muthukumar, V. Sai; Kumar, B. Siva; Sai, S. Siva Sankara; Rao, G. Nageshwar

2013-06-01

We report here the optical and non-linear optical properties of six different novel bis-chalcones of D-π-A-π-D derivatives of diarylideneacetone (DBA). These derivatives have been synthesized by Claisen-Schmidt condensation reaction and were well characterized by using FTIR, 1HNMR, 13CNMR, UV-Visible absorption and mass spectroscopic techniques. The optical bandgap for each of the DBA derivatives were determined both experimentally (UV-Visible spectra & Tauc Plot) and theoretically by ab intio DFT calculations using SIESTA software package. They were found to be in close agreement with each other. The Second Harmonic Generation from these organic chromophores were studied by standard Kurtz and Perry Powder SHG method at 1064 nm. They were found to have superior SHG conversion efficiency when compared to urea (standard sample). Further, we investigated the Multi-Photon absorption properties were using conventional open aperture z-scan technique. These DBA derivatives exhibited strong two photon absorption in the order of 1e-11m/W. Hence, these are potential candidate for various photonic applications like optical power limiting, photonic switching and frequency conversion.

Specific absorption and backscatter coefficient signatures in southeastern Atlantic coastal waters

NASA Astrophysics Data System (ADS)

Bostater, Charles R., Jr.

1998-12-01

Measurements of natural water samples in the field and laboratory of hyperspectral signatures of total absorption and reflectance were obtained using long pathlength absorption systems (50 cm pathlength). Water was sampled in Indian River Lagoon, Banana River and Port Canaveral, Florida. Stations were also occupied in near coastal waters out to the edge of the Gulf Stream in the vicinity of Kennedy Space Center, Florida and estuarine waters along Port Royal Sound and along the Beaufort River tidal area in South Carolina. The measurements were utilized to calculate natural water specific absorption, total backscatter and specific backscatter optical signatures. The resulting optical cross section signatures suggest different models are needed for the different water types and that the common linear model may only appropriate for coastal and oceanic water types. Mean particle size estimates based on the optical cross section, suggest as expected, that particle size of oceanic particles are smaller than more turbid water types. The data discussed and presented are necessary for remote sensing applications of sensors as well as for development and inversion of remote sensing algorithms.

Synthesis, characterization and calculated non-linear optical properties of two new chalcones

NASA Astrophysics Data System (ADS)

Singh, Ashok Kumar; Saxena, Gunjan; Prasad, Rajendra; Kumar, Abhinav

2012-06-01

Two new chalcones viz 3-(4-(benzyloxy)phenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (1) and 3-(4-chlorophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (2) have been prepared and characterized by micro analyses, 1H NMR, IR, UV-Vis spectroscopy and single crystal X-ray. The first static hyperpolarizability (β) for both the compounds has been investigated by density functional theory (DFT). Also, the solvent-induced effects on the non-linear optical properties (NLO) were studied by using self-consistent reaction field (SCRF) method. As the solvent polarity increases, the β value increases monotonically. The electronic absorption bands of both 1 and 2 have been assigned by time dependent density functional theory (TD-DFT). Both the compounds displayed better non-linear optical (NLO) responses than the standard p-nitroaniline (pNA).

Analytic wave solution with helicon and Trivelpiece-Gould modes in an annular plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carlsson, Johan; Pavarin, Daniele; Walker, Mitchell

2009-11-26

Helicon sources in an annular configuration have applications for plasma thrusters. The theory of Klozenberg et al.[J. P. Klozenberg B. McNamara and P. C. Thonemann, J. Fluid Mech. 21(1965) 545-563] for the propagation and absorption of helicon and Trivelpiece-Gould modes in a cylindrical plasma has been generalized for annular plasmas. Analytic solutions are found also in the annular case, but in the presence of both helicon and Trivelpiece-Gould modes, a heterogeneous linear system of equations must be solved to match the plasma and inner and outer vacuum solutions. The linear system can be ill-conditioned or even exactly singular, leading tomore » a dispersion relation with a discrete set of discontinuities. The coefficients for the analytic solution are calculated by solving the linear system with singular-value decomposition.« less

Hg-Xe exciplex formation in mixed Xe/Ar matrices: molecular dynamics and luminescence study.

PubMed

Lozada-García, Rolando; Rojas-Lorenzo, Germán; Crépin, Claudine; Ryan, Maryanne; McCaffrey, John G

2015-03-19

Luminescence of Hg((3)P1) atoms trapped in mixed Ar/Xe matrices containing a small amount of Xe is reported. Broad emission bands, strongly red-shifted from absorption are recorded which are assigned to strong complexes formed between the excited mercury Hg* and xenon atoms. Molecular dynamics calculations are performed on simulated Xe/Ar samples doped with Hg to follow the behavior of Hg* in the mixed rare gas matrices leading to exciplex formation. The role of Xe atoms in the first solvation shell (SS1) around Hg was investigated in detail, revealing the formation of two kinds of triatomic exciplexes; namely, Xe-Hg*-Xe and Ar-Hg*-Xe. The first species exists only when two xenon atoms are present in SS1 with specific geometries allowing the formation of a linear or quasi-linear exciplex. In the other geometries, or in the presence of only one Xe in SS1, a linear Ar-Hg*-Xe exciplex is formed. The two kinds of exciplexes have different emission bands, the most red-shifted being that involving two Xe atoms, whose emission is very close to that observed in pure Xe matrices. Simulations give a direct access to the analysis of the experimental absorption, emission, and excitation spectra, together with the dynamics of exciplexes formation.

Spectrophotometric determination of dopamine hydrochloride in pharmaceutical, banana, urine and serum samples by potassium ferricyanide-Fe(III).

PubMed

Guo, Li; Zhang, Yan; Li, Quanmin

2009-12-01

In the present work, we developed a simple, sensitive and inexpensive method to determine dopamine hydrochloride using potassium ferricyanide-Fe(III) by spectrophotometry. The results show that Fe(III) is deoxidized to Fe(II) by dopamine hydrochloride at pH 4.0, and then Fe(II) reacts with potassium ferricyanide to form a soluble prussian blue (KFe(III)[Fe(II)(CN)6]). The absorbance of this product was monitored over time using a spectrophotometer at an absorption maximum of 735 nm, and the amount of dopamine hydrochloride could be calculated based on the absorbance. A good linear relationship of the concentration of dopamine hydrochloride versus absorbance was observed, and a linear regression equation of A = 0.022 + 0.16921C (microg mL(-1)) was obtained. Moreover, the apparent molar absorption coefficient for the indirect determination of dopamine hydrochloride was 3.2 x 10(4) L mol(-1) cm(-1). This described method has been used to determine dopamine hydrochloride in pharmaceutical, banana, urine and serum samples with satisfactory results.

Analysis of 2D THz-Raman spectroscopy using a non-Markovian Brownian oscillator model with nonlinear system-bath interactions.

PubMed

Ikeda, Tatsushi; Ito, Hironobu; Tanimura, Yoshitaka

2015-06-07

We explore and describe the roles of inter-molecular vibrations employing a Brownian oscillator (BO) model with linear-linear (LL) and square-linear (SL) system-bath interactions, which we use to analyze two-dimensional (2D) THz-Raman spectra obtained by means of molecular dynamics (MD) simulations. In addition to linear infrared absorption (1D IR), we calculated 2D Raman-THz-THz, THz-Raman-THz, and THz-THz-Raman signals for liquid formamide, water, and methanol using an equilibrium non-equilibrium hybrid MD simulation. The calculated 1D IR and 2D THz-Raman signals are compared with results obtained from the LL+SL BO model applied through use of hierarchal Fokker-Planck equations with non-perturbative and non-Markovian noise. We find that all of the qualitative features of the 2D profiles of the signals obtained from the MD simulations are reproduced with the LL+SL BO model, indicating that this model captures the essential features of the inter-molecular motion. We analyze the fitted 2D profiles in terms of anharmonicity, nonlinear polarizability, and dephasing time. The origins of the echo peaks of the librational motion and the elongated peaks parallel to the probe direction are elucidated using optical Liouville paths.

Stopping of relativistic heavy ions in various media

NASA Technical Reports Server (NTRS)

Waddington, C. J.; Fixsen, D. J.; Crawford, H. J.; Lindstrom, P. J.; Heckman, H. H.

1986-01-01

The residual ranges of (900 + or - 3)-MeV/amu gold nuclei accelerated at the Lawrence Berkeley Laboratory Bevalac have been measured in several different media. The energy of the beam of nuclei was measured directly using a new time-of-flight system. The ranges were measured by absorption in linear wedges of polyethylene, carbon, aluminum, copper, tin, and lead and in circular wedges of polystyrene, aluminum, and gold, and by total absorption in nuclear emulsion. The measured ranges were significantly different from those calculated from the best available theoretical estimates of the energy loss of highly charged nuclei. It is concluded that at present energy losses and residual ranges of relativistic heavy ions in an arbitrary medium cannot be predicted with better than an approximately 2 percent accuracy.

Coherent-backscatter effect - A vector formulation accounting for polarization and absorption effects and small or large scatterers

NASA Technical Reports Server (NTRS)

Peters, Kenneth J.

1992-01-01

Previous theoretical work on the coherent-backscatter effect in the context of speckle time autocorrelation has gone beyond the diffusion approximation and the assumption of isotropic (point) scatterers. This paper extends the theory to include the effects of polarization and absorption, and to give the angular line shape. The results are expressions for angular variations valid for small and large scatterers and linear and circular polarizations, in lossless or lossy media. Calculations show that multiple anisotropic scattering results in the preservation of incident polarization. Application to a problem in radar astronomy is considered. It is shown that the unusual radar measurements (high reflectivity and polarization ratios) of Jupiter's icy Galilean satellites can be explained by coherent backscatter from anisotropic (forward) scatterers.

Time-dependent mean-field theory for x-ray near-edge spectroscopy

NASA Astrophysics Data System (ADS)

Bertsch, G. F.; Lee, A. J.

2014-02-01

We derive equations of motion for calculating the near-edge x-ray absorption spectrum in molecules and condensed matter, based on a two-determinant approximation and Dirac's variational principle. The theory provides an exact solution for the linear response when the Hamiltonian or energy functional has only diagonal interactions in some basis. We numerically solve the equations to compare with the Mahan-Nozières-De Dominicis theory of the edge singularity in metallic conductors. Our extracted power-law exponents are similar to those of the analytic theory, but are not in quantitative agreement. The calculational method can be readily generalized to treat Kohn-Sham Hamiltonians with electron-electron interactions derived from correlation-exchange potentials.

Observations of non-linear plasmon damping in dense plasmas

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Sperling, P.; French, M.; Recoules, V.; Glenzer, S. H.; Redmer, R.

2018-05-01

We present simulations using finite-temperature density-functional-theory molecular-dynamics to calculate dynamic dielectric properties in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew, Burke, Ernzerhof approximation, Strongly Constrained and Appropriately Normed Semilocal Density Functional, and Heyd, Scuseria, Ernzerhof (HSE) approximation indicates evident differences in the electron transition energies, dc conductivity, and Lorenz number. The HSE calculations show excellent agreement with x-ray scattering data [Witte et al., Phys. Rev. Lett. 118, 225001 (2017)] as well as dc conductivity and absorption measurements. These findings demonstrate non-Drude behavior of the dynamic conductivity above the Cooper minimum that needs to be taken into account to determine optical properties in the warm dense matter regime.

Removal of persistent organic pollutants from micro-polluted drinking water by triolein embedded absorbent.

PubMed

Liu, Huijuan; Ru, Jia; Qu, Jiuhui; Dai, Ruihua; Wang, Zijian; Hu, Chun

2009-06-01

A new biomimetic absorbent, cellulose acetate (CA) embedded with triolein (CA-triolein), was prepared and applied for the removal of persistent organic pollutants (POPs) from micro-polluted aqueous solution. The comparison of CA-triolein, CA and granular activated carbon (GAC) for dieldrin removal was investigated. Results showed that CA-triolein absorbent gave a lowest residual concentration after 24 h although GAC had high removal rate in the first 4 h adsorption. Then the removal efficiency of mixed POPs (e.g. aldrin, dieldrin, endrin and heptachlor epoxide), absorption isotherm, absorbent regeneration and initial column experiments of CA-triolein were studied in detail. The linear absorption isotherm and the independent absorption in binary isotherm indicated that the selected POPs are mainly absorbed onto CA-triolein absorbent by a partition mechanism. The absorption constant, K, was closely related to the hydrophobic property of the compound. Thermodynamic calculations showed that the absorption was spontaneous, with a high affinity and the absorption was an endothermic reaction. Rinsing with hexane the CA-triolein absorbent can be regenerated after absorption of POPs. No significant decrease in the dieldrin removal efficiency was observed even when the absorption-regeneration process was repeated for five times. The results of initial column experiments showed that the CA-triolein absorbent did not reach the breakthrough point at a breakthrough empty-bed volume (BV) of 3200 when the influent concentration was 1-1.5 microg/L and the empty-bed contact time (EBCT) was 20 min.

Numerical method based on transfer function for eliminating water vapor noise from terahertz spectra.

PubMed

Huang, Y; Sun, P; Zhang, Z; Jin, C

2017-07-10

Water vapor noise in the air affects the accuracy of optical parameters extracted from terahertz (THz) time-domain spectroscopy. In this paper, a numerical method was proposed to eliminate water vapor noise from the THz spectra. According to the Van Vleck-Weisskopf function and the linear absorption spectrum of water molecules in the HITRAN database, we simulated the water vapor absorption spectrum and real refractive index spectrum with a particular line width. The continuum effect of water vapor molecules was also considered. Theoretical transfer function of a different humidity was constructed through the theoretical calculation of the water vapor absorption coefficient and the real refractive index. The THz signal of the Lacidipine sample containing water vapor background noise in the continuous frequency domain of 0.5-1.8 THz was denoised by use of the method. The results show that the optical parameters extracted from the denoised signal are closer to the optical parameters in the dry nitrogen environment.

Amplification of terahertz pulses in gases beyond thermodynamic equilibrium

NASA Astrophysics Data System (ADS)

Schwaab, G. W.; Schroeck, K.; Havenith, M.

2007-03-01

In Ebbinghaus [Plasma Sources Sci. Technol. 15, 72 (2006)] we reported terahertz time-domain spectroscopy in a plasma at low pressure, we observed a simultaneous absorption and amplification process within each single rotational transition. Here we show that this observation is a direct consequence of the short interaction time of the pulsed terahertz radiation with the plasma, which is shorter than the average collision time between the molecules. Thus, during the measurement time the molecular states may be considered entangled. Solution of the time-dependent Schrödinger equation yields a linear term that may be neglected for long observation times, large frequencies, or nonentangled states. We determine the restrictions for the observation of this effect and calculate the spectrum of a simple diatomic molecule. Using this model we are able to explain the spectral features showing a change from emission to absorption as observed previously. In addition we find that the amplification and absorption do not follow the typical Lambert-Beer exponential law but an approximate square law.

The Optical Properties of Ion Implanted Silica

NASA Technical Reports Server (NTRS)

Smith, Cydale C.; Ila, D.; Sarkisov, S.; Williams, E. K.; Poker, D. B.; Hensley, D. K.

1997-01-01

We will present our investigation on the change in the optical properties of silica, 'suprasil', after keV through MeV implantation of copper, tin, silver and gold and after annealing. Suprasil-1, name brand of silica glass produced by Hereaus Amerisil, which is chemically pure with well known optical properties. Both linear nonlinear optical properties of the implanted silica were investigated before and after thermal annealing. All implants, except for Sn, showed strong optical absorption bands in agreement with Mie's theory. We have also used Z-scan to measure the strength of the third order nonlinear optical properties of the produced thin films, which is composed of the host material and the metallic nanoclusters. For implants with a measurable optical absorption band we used Doyle's theory and the full width half maximum of the absorption band to calculate the predicted size of the formed nanoclusters at various heat treatment temperatures. These results are compared with those obtained from direct observation using transmission electron microscopic techniques.

Synthesis, molecular, electronic structure, linear and non-linear optical and phototransient properties of 8-methyl-1,2-dihydro-4H-chromeno[2,3-b]quinoline-4,6(3H)-dione (MDCQD): Experimental and DFT investigations

NASA Astrophysics Data System (ADS)

Farag, A. A. M.; Roushdy, N.; Halim, Shimaa Abdel; El-Gohary, Nasser M.; Ibrahim, Magdy A.; Said, Sara

2018-02-01

Base catalysed ring opening ring closure (RORC) reaction of 6-methylchromone-3-carbonitrile (1) with 1,3-cyclohexanedione afforded 8-methyl-1,2-dihydro-4H-chromeno[2,3-b]quinoline-4,6(3H)-dione (MDCQD). Theoretical calculations by Density Functional Theory (DFT) at the B3LYP/6-311G (d,p) level of theory was utilized to illustrate the equilibrium geometries of MDCQD. Also, the nonlinear optical properties, simple harmonic vibrational frequencies, thermo-chemical parameters and Mullikan atomic charges were calculated. In addition, the electronic absorption spectra in polar and non polar solvents were discussed on the basis of TD-DFT calculations. A nanofiber-like structure with high aggregation was resolved by using scanning electron microscopy images and its particle sizes were measured by particle size analyzer. The spectroscopic characteristics of the prepared thin film of MDCQD were studied in a wide spectral range of 200-2500 nm. The analysis of the absorption edges affords two direct optical band gaps with energies of 1.00 and 2.76 eV. A characteristic emission peak of photoluminescence spectrum in the visible region was detected and has a red-shift as a result of solvent polarity. The MDCQD film based heterojunction showed rectification behavior and diode-like characteristics. The photovoltaic characteristics under illumination of 100 mW/cm2 were studied. The open-circuit voltage and short-circuit current were found to be 0.22 V and 4.25 × 10- 7 A/cm2, respectively. Moreover, the prepared heterojunction showed remarkable phototransient characteristics which afford the probability for the operation as a photodiode.

Synthesis, molecular, electronic structure, linear and non-linear optical and phototransient properties of 8-methyl-1,2-dihydro-4H-chromeno[2,3-b]quinoline-4,6(3H)-dione (MDCQD): Experimental and DFT investigations.

PubMed

Farag, A A M; Roushdy, N; Halim, Shimaa Abdel; El-Gohary, Nasser M; Ibrahim, Magdy A; Said, Sara

2018-02-15

Base catalysed ring opening ring closure (RORC) reaction of 6-methylchromone-3‑carbonitrile (1) with 1,3-cyclohexanedione afforded 8-methyl-1,2-dihydro-4H-chromeno[2,3-b]quinoline-4,6(3H)-dione (MDCQD). Theoretical calculations by Density Functional Theory (DFT) at the B3LYP/6-311G (d,p) level of theory was utilized to illustrate the equilibrium geometries of MDCQD. Also, the nonlinear optical properties, simple harmonic vibrational frequencies, thermo-chemical parameters and Mullikan atomic charges were calculated. In addition, the electronic absorption spectra in polar and non polar solvents were discussed on the basis of TD-DFT calculations. A nanofiber-like structure with high aggregation was resolved by using scanning electron microscopy images and its particle sizes were measured by particle size analyzer. The spectroscopic characteristics of the prepared thin film of MDCQD were studied in a wide spectral range of 200-2500nm. The analysis of the absorption edges affords two direct optical band gaps with energies of 1.00 and 2.76eV. A characteristic emission peak of photoluminescence spectrum in the visible region was detected and has a red-shift as a result of solvent polarity. The MDCQD film based heterojunction showed rectification behavior and diode-like characteristics. The photovoltaic characteristics under illumination of 100mW/cm 2 were studied. The open-circuit voltage and short-circuit current were found to be 0.22V and 4.25×10 -7 A/cm 2 , respectively. Moreover, the prepared heterojunction showed remarkable phototransient characteristics which afford the probability for the operation as a photodiode. Copyright © 2017. Published by Elsevier B.V.

Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study.

PubMed

Qian, Wen; Zhang, Weibin; Zong, Hehou; Gao, Guofang; Zhou, Yang; Zhang, Chaoyang

2016-01-01

The vibrational spectrum, phonon dispersion curve, and phonon density of states (DOS) of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) crystal were obtained by molecular simulation and calculations. As results, it was found that the peaks at low frequency (0-2.5 THz) are comparable with the experimental Terahertz absorption and the molecular vibrational modes are in agreement with previous reports. Thermodynamic properties including Gibbs free energy, enthalpy, and heat capacity as functions of temperature were obtained based on the calculated phonon spectrum. The heat capacity at normal temperature was calculated using linear fitting method, with a result consistent with experiments. Graphical Abstract Phonon spectrum and heat capacity of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine from DFT calculation.

Mode-independent attenuation in evanescent-field sensors

NASA Astrophysics Data System (ADS)

Gnewuch, Harald; Renner, Hagen

1995-03-01

Generally, the total power attenuation in multimode evanescent-field sensor waveguides is nonproportional to the bulk absorbance because the modal attenuation constants differ. Hence a direct measurement is difficult and is additionally aggravated because the waveguide absorbance is highly sensitive to the specific launching conditions at the waveguide input. A general asymptotic formula for the modal power attenuation in strongly asymmetric inhomogeneous planar waveguides with arbitrarily distributed weak absorption in the low-index superstrate is derived. Explicit expressions for typical refractive-index profiles are given. Except when very close to the cutoff, the predicted asymptotic attenuation behavior agrees well with exact calculations. The ratio of TM versus TE absorption has been derived to be (2 - n0 2/nf2 ) for arbitrary profiles. Waveguides with a linear refractive-index profile show mode-independent attenuation coefficients within each polarization. Further, the asymptotic sensitivity is independent of the wavelength, so that it should be possible to directly measure the spectral variation of the bulk absorption. The mode independence of the attenuation has been verified experimentally for a second-order polynomial profile, which is close to a linear refractive-index distribution. In contrast, the attenuation in the step-profile waveguide has been found to depend strongly on the mode number, as predicted by theory. A strong spread of the modal attenuation coefficients is also predicted for the parabolic-profile waveguide sensor.

[Study of the Detecting System of CH4 and SO2 Based on Spectral Absorption Method and UV Fluorescence Method].

PubMed

Wang, Shu-tao; Wang, Zhi-fang; Liu, Ming-hua; Wei, Meng; Chen, Dong-ying; Wang, Xing-long

2016-01-01

According to the spectral absorption characteristics of polluting gases and fluorescence characteristics, a time-division multiplexing detection system is designed. Through this system we can detect Methane (CH4) and sulfur dioxide (SO2) by using spectral absorption method and the SO2 can be detected by using UV fluorescence method. The system consists of four parts: a combination of a light source which could be switched, the common optical path, the air chamber and the signal processing section. The spectral absorption characteristics and fluorescence characteristics are measured first. Then the experiment of detecting CH4 and SO2 through spectral absorption method and the experiment of detecting SO2 through UV fluorescence method are conducted, respectively. Through measuring characteristics of spectral absorption and fluorescence, we get excitation wavelengths of SO2 and CH4 measured by spectral absorption method at the absorption peak are 280 nm and 1.64 μm, respectively, and the optimal excitation wavelength of SO2 measured by UV fluorescence method is 220 nm. we acquire the linear relation between the concentration of CH4 and relative intensity and the linear relation between the concentration of SO2 and output voltage after conducting the experiment of spectral absorption method, and the linearity are 98.7%, 99.2% respectively. Through the experiment of UV fluorescence method we acquire that the relation between the concentration of SO2 and the voltage is linear, and the linearity is 99.5%. Research shows that the system is able to be applied to detect the polluted gas by absorption spectrum method and UV fluorescence method. Combing these two measurement methods decreases the costing and the volume, and this system can also be used to measure the other gases. Such system has a certain value of application.

3D quantitative photoacoustic image reconstruction using Monte Carlo method and linearization

NASA Astrophysics Data System (ADS)

Okawa, Shinpei; Hirasawa, Takeshi; Tsujita, Kazuhiro; Kushibiki, Toshihiro; Ishihara, Miya

2018-02-01

To quantify the functional and structural information of peripheral blood vessels for diagnoses of diseases which affects peripheral blood vessels such as diabetes and peripheral vascular disease, a 3D quantitative photoacoustic tomography (QPAT) reconstructing the optical properties such as the absorption coefficient reflecting microvascular structures and hemoglobin concentration and oxygenation saturation is studied. QPAT image reconstruction algorithms based on radiative transfer equation (RTE) and photon diffusion equation (PDE) have been proposed. However, it is not easy to use RTE in the clinical practice because of the huge computational load and long calculation time. On the other hand, it is always considered problematic to use PDE, because it does not approximate RTE well near the illuminating position. In this study, we developed the 3D QPAT image reconstruction using Monte Carlo (MC) method which approximates RTE better than PDE to reconstruct the optical properties in the region near the illuminating surface. To reduce the calculation time, we applied linearization. The QPAT image reconstruction algorithm with MC method and linearization was examined in numerical simulations and phantom experiment by use of a scanning system with a single probe consisting of P(VDF-TrFE) piezo electric film and optical fiber.

An Alternative Derivation of the Energy Levels of the "Particle on a Ring" System

NASA Astrophysics Data System (ADS)

Vincent, Alan

1996-10-01

All acceptable wave functions must be continuous mathematical functions. This criterion limits the acceptable functions for a particle in a linear 1-dimensional box to sine functions. If, however, the linear box is bent round into a ring, acceptable wave functions are those which are continuous at the 'join'. On this model some acceptable linear functions become unacceptable for the ring and some unacceptable cosine functions become acceptable. This approach can be used to produce a straightforward derivation of the energy levels and wave functions of the particle on a ring. These simple wave mechanical systems can be used as models of linear and cyclic delocalised systems such as conjugated hydrocarbons or the benzene ring. The promotion energy of an electron can then be used to calculate the wavelength of absorption of uv light. The simple model gives results of the correct order of magnitude and shows that, as the chain length increases, the uv maximum moves to longer wavelengths, as found experimentally.

Electric Dipole Transition Moments and Solvent-Dependent Interactions of Fluorescent Boron-Nitrogen Substituted Indole Derivatives.

PubMed

Saif, Mari; Widom, Julia R; Xu, Senmiao; Abbey, Eric R; Liu, Shih-Yuan; Marcus, Andrew H

2015-06-25

Fluorescent analogues of the indole side chain of tryptophan can be useful spectroscopic probes of protein-protein and protein-DNA interactions. Here we present linear dichroism and solvent-dependent spectroscopic studies of two fluorescent analogues of indole, in which the organic C═C unit is substituted with the isosteric inorganic B-N unit. We studied the so-called "external" BN indole, which has C2v symmetry, and the "fused" BN indole with Cs symmetry. We performed a combination of absorption and fluorescence spectroscopy, ultraviolet linear dichroism (UV-LD) in stretched poly(ethylene) (PE) films, and quantum chemical calculations on both BN indole compounds. Our measurements allowed us to characterize the degree of alignment for both molecules in stretched PE films. We thus determined the orientations and magnitudes of the two lowest energy electric dipole transition moments (EDTMs) for external BN indole, and the two lowest energy EDTMs for fused BN indole within the 30 000-45 000 cm(-1) spectral range. We compared our experimental results to those of quantum chemical calculations using standard density functional theory (DFT). Our theoretical predictions for the low-energy EDTMs are in good agreement with our experimental data. The absorption and fluorescence spectra of the external and the fused BN indoles are sensitive to solvent polarity. Our results indicate that the fused BN indole experiences much greater solvation interactions with polar solvents than does the external BN indole.

Effect of temperature on the structural, linear, and nonlinear optical properties of MgO-doped graphene oxide nanocomposites

NASA Astrophysics Data System (ADS)

Kimiagar, Salimeh; Abrinaei, Fahimeh

2018-01-01

Magnesium oxide (MgO)-graphene oxide (GO) nanocomposites were prepared by the hydrothermal method at different temperatures. The effect of growth temperature on the structural, linear, and nonlinear optical (NLO) parameters was investigated. The decoration of MgO on GO sheets was confirmed by X-ray diffraction, scanning electron microscopy, Fourier transform infrared, and UV-visible (UV-vis) spectroscopy analyses. The energy band-gaps of MgO-GO nanocomposites were calculated from UV-vis spectrum using Tauc plot. The NLO parameters of MgO-GO nanocomposites were calculated for the first time by the simple Z-scan technique with nanosecond Nd:YAG laser at 532 nm. The nonlinear absorption coefficient β and nonlinear refractive index n2 for MgO-GO nanocomposites at the laser intensity of 1.1×108 W/cm2 were measured to be in the order of 10-7 cm/W and 10-12 cm2/W, respectively. The third-order NLO susceptibility of MgO-GO nanocomposites was measured in the order of 10-9 esu. The results showed that MgO-GO structures have negative nonlinearity as well as good nonlinear two-photon absorption at 532 nm. Furthermore, the NLO parameters increased by the enhancement of the growth temperature. As the investigation of new materials plays an important role in the advancement of optoelectronics, MgO-GO nanocomposites possess potential applications in NLO devices.

System and method for 100% moisture and basis weight measurement of moving paper

DOEpatents

Hernandez, Jose E.; Koo, Jackson C.

2002-01-01

A system for characterizing a set of properties for a moving substance are disclosed. The system includes: a first near-infrared linear array; a second near-infrared linear array; a first filter transparent to a first absorption wavelength emitted by the moving substance and juxtaposed between the substance and the first array; a second filter blocking the first absorption wavelength emitted by the moving substance and juxtaposed between the substance and the second array; and a computational device for characterizing data from the arrays into information on a property of the substance. The method includes the steps of: filtering out a first absorption wavelength emitted by a substance; monitoring the first absorption wavelength with a first near-infrared linear array; blocking the first wavelength from reaching a second near-infrared linear array; and characterizing data from the arrays into information on a property of the substance.

Collapse Mechanism Analysis in the Design of Superstructure Vehicle

NASA Astrophysics Data System (ADS)

Mohd Nor, M. K.

2016-11-01

The EU directive 2001/85/EC is an official European text which describes the specifications for “single deck class II and III vehicles” required to be approved by the regulation UN/ECE no.66 (R66). To prevent the catastrophic consequences by occupant during an accident, the Malaysian government has reinforced the same regulation upon superstructure construction. This paper discusses collapse mechanism analysis of a superstructure vehicle using a Crash D nonlinear analysis computer program based on this regulation. The analysis starts by hand calculation to define the required energy absorption by the chosen structure. Simple calculations were then performed to define the weakest collapse mechanism after undesirable collapse modes are eliminated. There are few factors highlighted in this work to pass the regulation. Using the selected cross section, Crash D simulation showed a good result. Generally, the deformation is linearly correlates to the energy absorption for the structure with low stiffness. Failure of critical members such as vertical lower side wall must be avoided to sustain safety of the passenger compartment and prevent from severe and fatal injuries to the trapped occupant.

High-Resolution Mapping of Thermal History in Polymer Nanocomposites: Gold Nanorods as Microscale Temperature Sensors.

PubMed

Kennedy, W Joshua; Slinker, Keith A; Volk, Brent L; Koerner, Hilmar; Godar, Trenton J; Ehlert, Gregory J; Baur, Jeffery W

2015-12-23

A technique is reported for measuring and mapping the maximum internal temperature of a structural epoxy resin with high spatial resolution via the optically detected shape transformation of embedded gold nanorods (AuNRs). Spatially resolved absorption spectra of the nanocomposites are used to determine the frequencies of surface plasmon resonances. From these frequencies the AuNR aspect ratio is calculated using a new analytical approximation for the Mie-Gans scattering theory, which takes into account coincident changes in the local dielectric. Despite changes in the chemical environment, the calculated aspect ratio of the embedded nanorods is found to decrease over time to a steady-state value that depends linearly on the temperature over the range of 100-200 °C. Thus, the optical absorption can be used to determine the maximum temperature experienced at a particular location when exposure times exceed the temperature-dependent relaxation time. The usefulness of this approach is demonstrated by mapping the temperature of an internally heated structural epoxy resin with 10 μm lateral spatial resolution.

Nonlinear analysis of collapse mechanism in superstructure vehicle

NASA Astrophysics Data System (ADS)

Nor, M. K. Mohd; Ho, C. S.; Ma'at, N.

2017-04-01

The EU directive 2001/85/EC is an official European text which describes the specifications for "single deck class II and III vehicles" required to be approved by the regulation UN/ECE no.66 (R66). To prevent the catastrophic consequences by occupant during an accident, the Malaysian government has reinforced the same regulation upon superstructure construction. This paper discusses collapse mechanism analysis of a superstructure vehicle using a Crash D nonlinear analysis computer program based on this regulation. The analysis starts by hand calculation to define the required energy absorption by the chosen structure. Simple calculations were then performed to define the weakest collapse mechanism after undesirable collapse modes are eliminated. There are few factors highlighted in this work to pass the regulation. Using the selected cross section, Crash D simulation showed a good result. Generally, the deformation is linearly correlates to the energy absorption for the structure with low stiffness. Failure of critical members such as vertical lower side wall must be avoided to sustain safety of the passenger compartment and prevent from severe and fatal injuries to the trapped occupant.

Improved determination of particulate absorption from combined filter pad and PSICAM measurements.

PubMed

Lefering, Ina; Röttgers, Rüdiger; Weeks, Rebecca; Connor, Derek; Utschig, Christian; Heymann, Kerstin; McKee, David

2016-10-31

Filter pad light absorption measurements are subject to two major sources of experimental uncertainty: the so-called pathlength amplification factor, β, and scattering offsets, o, for which previous null-correction approaches are limited by recent observations of non-zero absorption in the near infrared (NIR). A new filter pad absorption correction method is presented here which uses linear regression against point-source integrating cavity absorption meter (PSICAM) absorption data to simultaneously resolve both β and the scattering offset. The PSICAM has previously been shown to provide accurate absorption data, even in highly scattering waters. Comparisons of PSICAM and filter pad particulate absorption data reveal linear relationships that vary on a sample by sample basis. This regression approach provides significantly improved agreement with PSICAM data (3.2% RMS%E) than previously published filter pad absorption corrections. Results show that direct transmittance (T-method) filter pad absorption measurements perform effectively at the same level as more complex geometrical configurations based on integrating cavity measurements (IS-method and QFT-ICAM) because the linear regression correction compensates for the sensitivity to scattering errors in the T-method. This approach produces accurate filter pad particulate absorption data for wavelengths in the blue/UV and in the NIR where sensitivity issues with PSICAM measurements limit performance. The combination of the filter pad absorption and PSICAM is therefore recommended for generating full spectral, best quality particulate absorption data as it enables correction of multiple errors sources across both measurements.

Symmetry and structure of carbon-nitrogen complexes in gallium arsenide from infrared spectroscopy and first-principles calculations

NASA Astrophysics Data System (ADS)

Künneth, Christopher; Kölbl, Simon; Wagner, Hans Edwin; Häublein, Volker; Kersch, Alfred; Alt, Hans Christian

2018-04-01

Molecular-like carbon-nitrogen complexes in GaAs are investigated both experimentally and theoretically. Two characteristic high-frequency stretching modes at 1973 and 2060 cm-1, detected by Fourier transform infrared absorption (FTIR) spectroscopy, appear in carbon- and nitrogen-implanted and annealed layers. From isotopic substitution, it is deduced that the chemical composition of the underlying complexes is CN2 and C2N, respectively. Piezospectroscopic FTIR measurements reveal that both centers have tetragonal symmetry. For density functional theory (DFT) calculations, linear entities are substituted for the As anion, with the axis oriented along the 〈1 0 0 〉 direction, in accordance with the experimentally ascertained symmetry. The DFT calculations support the stability of linear N-C-N and C-C-N complexes in the GaAs host crystal in the charge states ranging from + 3 to -3. The valence bonds of the complexes are analyzed using molecular-like orbitals from DFT. It turns out that internal bonds and bonds to the lattice are essentially independent of the charge state. The calculated vibrational mode frequencies are close to the experimental values and reproduce precisely the isotopic mass splitting from FTIR experiments. Finally, the formation energies show that under thermodynamic equilibrium CN2 is more stable than C2N.

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics.

PubMed

Aidas, Kęstutis; Olsen, Jógvan Magnus H; Kongsted, Jacob; Ågren, Hans

2013-02-21

Attempting to unravel mechanisms in optical probing of proteins, we have performed pilot calculations of two cationic chromophores-acridine yellow and proflavin-located at different binding sites within human serum albumin, including the two primary drug binding sites as well as a heme binding site. The computational scheme adopted involves classical molecular dynamics simulations of the ligands bound to the protein and subsequent linear response polarizable embedding density functional theory calculations of the excitation energies. A polarizable embedding potential consisting of point charges fitted to reproduce the electrostatic potential and isotropic atomic polarizabilities computed individually for every residue of the protein was used in the linear response calculations. Comparing the calculated aqueous solution-to-protein shifts of maximum absorption energies to available experimental data, we concluded that the cationic proflavin chromophore is likely not to bind albumin at its drug binding site 1 nor at its heme binding site. Although agreement with experimental data could only be obtained in qualitative terms, our results clearly indicate that the difference in optical response of the two probes is due to deprotonation, and not, as earlier suggested, to different binding sites. The ramifications of this finding for design of molecular probes targeting albumin or other proteins is briefly discussed.

Electronic states of emodin and its conjugate base. Synchrotron linear dichroism spectroscopy and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Nguyen, Son Chi; Vilster Hansen, Bjarke Knud; Hoffmann, Søren Vrønning; Spanget-Larsen, Jens

2008-09-01

The electronic transitions of emodin (1,3,8-trihydroxy-6-methyl-9,10-anthraquinone, E) and its conjugate base (3-oxido-6-methyl-1,8-dihydroxy-9,10-anthraquinone, Ecb) were investigated by UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched poly(vinylalcohol). The experiments in the UV region were performed with synchrotron radiation, thereby obtaining significantly improved signal to noise ratio compared with traditional technology. The LD spectra provided information on the polarization directions of the observed transitions, thereby leading to resolution of otherwise overlapping, differently polarized transitions. The investigation was supported by PCM-TD-DFT calculations; a mixed discrete/continuum solvation model was applied in the case of the strongly solvated Ecb anion. The calculations led to excellent agreement with the observed transitions, resulting in the assignment of at least seven excited electronic states in the region 15,000-50,000 cm -1 for each species. A recent assignment of the absorption spectrum of E to a superposition of contributions from 9,10- and 1,10-anthraquinoid tautomeric forms was not supported by the results of the present investigation.

Evidence for excited state intramolecular charge transfer in benzazole-based pseudo-stilbenes.

PubMed

Santos, Fabiano da Silveira; Descalzo, Rodrigo Roceti; Gonçalves, Paulo Fernando Bruno; Benvenutti, Edilson Valmir; Rodembusch, Fabiano Severo

2012-08-21

Two azo compounds were obtained through the diazotization reaction of aminobenzazole derivatives and N,N-dimethylaniline using clay montmorillonite KSF as catalyst. The synthesized dyes were characterized using elemental analysis, Fourier transform infrared spectroscopy, and (13)C and (1)H NMR spectroscopy in solution. Their photophysical behavior was studied using UV-vis and steady-state fluorescence in solution. These dyes present intense absorption in the blue region. The spectral features of the azo compounds can be related to the pseudo-stilbene type as well as the E isomer of the dyes. Excitation at the absorption maxima does not produce emissive species in the excited state. However, excitation around 350 nm allowed dual emission of fluorescence, from both a locally excited (LE, short wavelength) and an intramolecular charge transfer (ICT, long wavelength) state, which was corroborated by a linear relation of the fluorescence maximum (ν(max)) versus the solvent polarity function (Δf) from the Lippert-Mataga correlation. Evidence of TICT in these dyes was discussed from the viscosity dependence of the fluorescence intensity in the ICT emission band. Theoretical calculations were also performed in order to study the geometry and charge distribution of the dyes in their ground and excited electronic states. Using DFT methods at the theoretical levels BLYP/Aug-cc-pVDZ, for geometry optimizations and frequency calculations, and B3LYP/6-311+G(2d), for single-point energy evaluations, the calculations revealed that the least energetic and most intense photon absorption leads to a very polar excited state that relaxes non-radioactively, which can be associated with photochemical isomerization.

Conformational analysis and global warming potentials of 1,1,1,3,3,3-hexafluoro-2-propanol from absorption spectroscopy

NASA Astrophysics Data System (ADS)

Godin, Paul J.; Le Bris, Karine; Strong, Kimberly

2017-12-01

Absorption cross-sections of 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) were derived from Fourier transform infrared spectra recorded from 530 to 3400 cm-1 with a resolution of 0.1 cm-1 over a temperature range of 300-362 K. These results were compared to previously published experimental measurements made at room temperature and to a theoretical spectrum from density functional theory (DFT) calculations. Good agreement is found between the experimentally derived results, DFT calculations, and previously published data. The only temperature dependence observed was in the amplitude of some of the absorption peaks due to the changing ratio of the stable conformations of HFIP. This temperature dependence does not result in a significant trend in integrated band strength as a function of temperature. The average value for integrated band strength is found to be (2.649 ± 0.065)x10-16 cm molecule-1 for HFIP over the spectral range of 595 to 3010 cm-1. Radiative efficiency (RE) and the global warming potential (GWP) for HFIP were also derived. A RE of 0.293 ± 0.059 Wm-2ppbv-1 is derived, which leads to a GWP100 of 188 in the range of 530 to 3000 cm-1. The DFT calculation is linearly adjusted to match the experimental spectrum. Using this adjusted DFT spectrum to expand the range below 530 to 0 cm-1 , increases the RE to 0.317 ± 0.063 Wm-2ppbv-1 and the GWP100 to 203.

FT-IR spectroscopy combined with DFT calculation to explore solvent effects of vinyl acetate

NASA Astrophysics Data System (ADS)

Chen, Yi; Zhang, Hui; Liu, Qing

The infrared vibration frequencies of vinyl acetate (VAc) in 18 different solvents were theoretically computed at Density Function Theory (DFT) B3LYP/6-311G* level based on Polarizable Continuum Model (PCM) and experimentally recorded by FT-IR spectroscopy. The solvent-induced long-range bulk electrostatic solvation free energies of VAc (ΔGelec) were calculated by the SMD model. The Cdbnd O stretching vibration frequencies of VAc were utilized as a measure of the chemical reactivities of the Cdbnd C group in VAc. The calculated and experimental Cdbnd O stretching vibration frequencies of VAc (νcal(Cdbnd O) and νexp(Cdbnd O)) were correlated with empirical solvent parameters including the KBM equation, the Swain equation and the linear solvation energy relationships (LSER). Through ab initio calculation, assignments of the two Cdbnd O absorption bands of VAc in alcohol solvents were achieved. The PCM, SMD and ab initio calculation offered supporting evidence to explain the FT-IR experimental observations from differing aspects.

Modeling of the Dynamics of Radio Wave Reflection and Absorption in a Smoothly Ionomogeneous Plasma with Electromagnetically Driven Strong Langmuir Turbulence

NASA Astrophysics Data System (ADS)

Kochetov, A. V.

2018-05-01

This work was initiated by experiments on studying the self-action of radio waves incident on the ionosphere from a ground-based transmitter at the stage of electromagnetic excitation of Langmuir turbulence (Langmuir effect). The emphasis is on the impact of "self-consistent" collisionless absorption of radio waves by the Langmuir turbulence, which develops when the incident-wave field swells in the resonant region of a smoothly inhomogeneous plasma, on the dynamics of the radio wave reflection. Electrodynamic characteristics of the nonlinear-plasma layer, which has a linear unperturbed profile of the plasma density, with different features of the absorption development are obtained for a high intensity of the incident radiation. Calculations of "soft" and "hard" regimes of the absorption occurrence, as well as hysteresis modes in which the damping switch-on and off thresholds differ several times, are carried out. The algorithms we devised and the results of the study can serve as the basis for a more adequate and more detailed numerical simulation for interpretation of the experimental data obtained at the stage of the Langmuir effect in the ionosphere.

Polarization dependent two-photon absorption spectroscopy on a naturally occurring biomarker (curcumin) in solution: A theoretical-experimental study

NASA Astrophysics Data System (ADS)

Tiburcio-Moreno, Jose A.; Alvarado-Gil, J. J.; Diaz, Carlos; Echevarria, Lorenzo; Hernández, Florencio E.

2013-09-01

We report on the theoretical-experimental analysis of the two-photon absorption (TPA) and two-photon circular-linear dichroism (TPCLD) spectra of (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione (curcumin) in Tetrahydrofuran (THF) solution. The measurement of the full TPA spectrum of this molecule reveals a maximum TPA cross-section at 740 nm, i.e. more than 10 times larger than the maximum reported in the literature at 800 nm for the application of curcumin in bioimaging. The TPCLD spectrum exposes the symmetry of the main excited-states involved in the two-photon excitation process. TD-DFT calculations support the experimental results. These outcomes are expected to expand the application of natural-occurring dyes in bioimaging.

Modeling thermoelastic distortion of optics using elastodynamic reciprocity

NASA Astrophysics Data System (ADS)

King, Eleanor; Levin, Yuri; Ottaway, David; Veitch, Peter

2015-07-01

Thermoelastic distortion resulting from optical absorption by transmissive and reflective optics can cause unacceptable changes in optical systems that employ high-power beams. In advanced-generation laser-interferometric gravitational wave detectors, for example, optical absorption is expected to result in wavefront distortions that would compromise the sensitivity of the detector, thus necessitating the use of adaptive thermal compensation. Unfortunately, these systems have long thermal time constants, and so predictive feed-forward control systems could be required, but the finite-element analysis is computationally expensive. We describe here the use of the Betti-Maxwell elastodynamic reciprocity theorem to calculate the response of linear elastic bodies (optics) to heating that has arbitrary spatial distribution. We demonstrate, using a simple example, that it can yield accurate results in computational times that are significantly less than those required for finite-element analyses.

Spectroradiometric monitoring for open outdoor culturing of algae and cyanobacteria.

PubMed

Reichardt, Thomas A; Collins, Aaron M; McBride, Robert C; Behnke, Craig A; Timlin, Jerilyn A

2014-08-20

We assess the measurement of hyperspectral reflectance for outdoor monitoring of green algae and cyanobacteria cultures with a multichannel, fiber-coupled spectroradiometer. Reflectance data acquired over a 4-week period are interpreted via numerical inversion of a reflectance model, in which the above-water reflectance is expressed as a quadratic function of the single backscattering albedo, which is dependent on the absorption and backscatter coefficients. The absorption coefficient is treated as the sum of component spectra consisting of the cultured species (green algae or cyanobacteria), dissolved organic matter, and water (including the temperature dependence of the water absorption spectrum). The backscatter coefficient is approximated as the scaled Hilbert transform of the culture absorption spectrum with a wavelength-independent vertical offset. Additional terms in the reflectance model account for the pigment fluorescence features and the water-surface reflection of sunlight and skylight. For the green algae and cyanobacteria, the wavelength-independent vertical offset of the backscatter coefficient is found to scale linearly with daily dry weight measurements, providing the capability for a nonsampling measurement of biomass in outdoor ponds. Other fitting parameters in the reflectance model are compared with auxiliary measurements and physics-based calculations. The model-derived magnitudes of sunlight and skylight water-surface reflections compare favorably with Fresnel reflectance calculations, while the model-derived quantum efficiency of Chl-a fluorescence is found to be in agreement with literature values. Finally, the water temperatures derived from the reflectance model exhibit excellent agreement with thermocouple measurements during the morning hours but correspond to significantly elevated temperatures in the afternoon hours.

Microscopic Theory and Simulation of Quantum-Well Intersubband Absorption

NASA Technical Reports Server (NTRS)

Li, Jianzhong; Ning, C. Z.

2004-01-01

We study the linear intersubband absorption spectra of a 15 nm InAs quantum well using the intersubband semiconductor Bloch equations with a three-subband model and a constant dephasing rate. We demonstrate the evolution of intersubband absorption spectral line shape as a function of temperature and electron density. Through a detailed examination of various contributions, such as the phase space filling effects, the Coulomb many-body effects and the non-parabolicity effect, we illuminate the underlying physics that shapes the spectra. Keywords: Intersubband transition, linear absorption, semiconductor heterostructure, InAs quantum well

Discovery of the linear region of Near Infrared Diffuse Reflectance spectra using the Kubelka-Munk theory

NASA Astrophysics Data System (ADS)

Dai, Shengyun; Pan, Xiaoning; Ma, Lijuan; Huang, Xingguo; Du, Chenzhao; Qiao, Yanjiang; Wu, Zhisheng

2018-05-01

Particle size is of great importance for the quantitative model of the NIR diffuse reflectance. In this paper, the effect of sample particle size on the measurement of harpagoside in Radix Scrophulariae powder by near infrared diffuse (NIR) reflectance spectroscopy was explored. High-performance liquid chromatography (HPLC) was employed as a reference method to construct the quantitative particle size model. Several spectral preprocessing methods were compared, and particle size models obtained by different preprocessing methods for establishing the partial least-squares (PLS) models of harpagoside. Data showed that the particle size distribution of 125-150 μm for Radix Scrophulariae exhibited the best prediction ability with R2pre=0.9513, RMSEP=0.1029 mg·g-1, and RPD = 4.78. For the hybrid granularity calibration model, the particle size distribution of 90-180 μm exhibited the best prediction ability with R2pre=0.8919, RMSEP=0.1632 mg·g-1, and RPD = 3.09. Furthermore, the Kubelka-Munk theory was used to relate the absorption coefficient k (concentration-dependent) and scatter coefficient s (particle size-dependent). The scatter coefficient s was calculated based on the Kubelka-Munk theory to study the changes of s after being mathematically preprocessed. A linear relationship was observed between k/s and absorption A within a certain range and the value for k/s was greater than 4. According to this relationship, the model was more accurately constructed with the particle size distribution of 90-180 μm when s was kept constant or in a small linear region. This region provided a good reference for the linear modeling of diffuse reflectance spectroscopy. To establish a diffuse reflectance NIR model, further accurate assessment should be obtained in advance for a precise linear model.

DFT/TD-DFT study of solvent effect as well the substituents influence on the different features of TPP derivatives for PDT application

NASA Astrophysics Data System (ADS)

Dulski, Mateusz; Kempa, Marta; Kozub, Patrycja; Wójcik, Justyna; Rojkiewicz, Marcin; Kuś, Piotr; Szurko, Agnieszka; Ratuszna, Alicja; Wrzalik, Roman

2013-03-01

Spectral characteristics study of meso-tetraphenylporphyrin derivatives (TPP1 and TPP2) used as photosensitizers for utilization in photodynamic therapy (PDT) has been performed by density functional theory (DFT) and time dependent DFT (TD-DFT) calculations at B3LYP/6-31G(d) level of theory using PCM solvation model. The geometrical parameters of porphyrins have been studied for ground and excited-state geometry to deduce the influence of various substituents as well as solvent effect on the deformation of porphyrin ring. Two theoretical approaches - linear response (LR) and external iteration (EI) - have been performed to replicate absorption and fluorescence emission spectra. Experimental and theoretical investigations have shown that EI method reproduces the absorption energies very well for both singlet-singlet and triplet-triplet transitions, whereas the LR approach is more coherent with experimental fluorescence emission spectra. Spectral features and HOMO-LUMO band gap analysis have shown that TPP1 can be more useful in PDT. Calculations have revealed that two the highest occupied and two the lowest unoccupied molecular orbitals are responsible for the Q-band absorption and are located mainly on the porphyrin ring. In order to verify the substituent effect on the activity of tested compounds in their ground and excited states, the molecular electrostatic potential surfaces have been analyzed.

The optical spectrum of ternary alloy BBi1-xAsx

NASA Astrophysics Data System (ADS)

Yalcin, Battal G.; Aslan, M.; Ozcan, M. H.; Rahnamaye Aliabad, H. A.

2016-06-01

Among the III-V semiconductors, boron BBi and BAs as well as their alloys have attracted both scientific and technological interest in recent years. We present a calculation of the structural, electronic and optical properties of ternary alloy BBi1-xAsx by means of the WIEN2k software package. The exchange-correlation potential is treated by the generalized gradient approximation (GGA) within the schema of Wu and Cohen. Also, we have used the modified Becke-Johnson (mBJ) formalism to improve the band gap results. All the calculations have been performed after geometry optimization. In this study, we have investigated structural properties such as the lattice constant (a0), bulk modulus (B0) and its pressure derivative (B‧), and calculated the electronic band structures of the studied materials. Accurate calculation of linear optical properties, such as real (ɛ 1) and imaginary (ɛ 2) dielectric functions, reflectivity (R), electron energy loss spectrum, absorption coefficient (α), refractive index (n) and sum rule (Neff) are investigated. Our obtained results for studied binary compounds, BBi and BAs, fairly coincide with other theoretical calculations and experimental measurements. According to the best of our knowledge, no experimental or theoretical data are presently available for the studied ternary alloy BBi1-xAsx (0 < x < 1). The role of electronic band structure calculation with regards to the linear optical properties of BBi1-xAsx is discussed. The effect of the spin-orbit interaction (SOI) is also investigated and found to be quite small.

Ab-initio investigations for opto-electronic response of (Cd, Zn)Ga2Te4: Promising solar PV materials

NASA Astrophysics Data System (ADS)

Sahariya, Jagrati; Soni, Amit; Kumar, Pancham

2018-04-01

In this paper, the first principle calculations are performed to analyze the structural, electronic and optical behavior of promising solar materials (Cd,Zn)Ga2Te4. To perform these calculations we have used one of the most accurate Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The ground state properties of these compounds are confirmed over here after proper examination of energy and charge convergence using Perdew-Burke-Ernzerhof (PBE-sol) exchange correlation potential. The investigations performed such as energy band structure, Density of States (DOS), optical parameters like complex dielectric function and absorption co-efficient are discussed over here to understand the overall response of the chosen system.

First principles study on mixed orthorhombic perovskite CH3NH3 Pb(I1-xBrx) 3

NASA Astrophysics Data System (ADS)

Fang, Zhou; Yi, Zhijun

2017-11-01

Chemically tuned inorganic-organic hybrid halide perovskites based on iodine and bromine halide anions have been studied using first-principles calculations. Firstly, our results show that the volume of CH3NH3 Pb(I1-xBrx) 3 decreases linearly with the concentration of Br ions, and the band gap can be tuned from 1.9 eV to 2.3 eV by substituting I with Br, resulting in the shift of absorption onset from 650 nm (1.9 eV) to 540 nm (2.3 eV). Secondly, our calculations show that the color of crystal can be tuned from wine to yellow by substituting I with Br.

The role of advection and diffusion in waste disposal by sea urchin embryos

NASA Astrophysics Data System (ADS)

Clark, Aaron; Licata, Nicholas

2014-03-01

We determine the first passage probability for the absorption of waste molecules released from the microvilli of sea urchin embryos. We calculate a perturbative solution of the advection-diffusion equation for a linear shear profile similar to the fluid environment which the embryos inhabit. Rapid rotation of the embryo results in a concentration boundary layer of comparable thickness to the length of the microvilli. A comparison of the results to the regime of diffusion limited transport indicates that fluid flow is advantageous for efficient waste disposal.

Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory.

PubMed

Myhre, Rolf H; Coriani, Sonia; Koch, Henrik

2016-06-14

Core excited states are challenging to calculate, mainly because they are embedded in a manifold of high-energy valence-excited states. However, their locality makes their determination ideal for local correlation methods. In this paper, we demonstrate the performance of multilevel coupled cluster theory in computing core spectra both within the core-valence separated and the asymmetric Lanczos implementations of coupled cluster linear response theory. We also propose a visualization tool to analyze the excitations using the difference between the ground-state and excited-state electron densities.

Improvements of the Radiation Code "MstrnX" in AORI/NIES/JAMSTEC Models

NASA Astrophysics Data System (ADS)

Sekiguchi, M.; Suzuki, K.; Takemura, T.; Watanabe, M.; Ogura, T.

2015-12-01

There is a large demand for an accurate yet rapid radiation transfer scheme accurate for general climate models. The broadband radiative transfer code "mstrnX", ,which was developed by Atmosphere and Ocean Research Institute (AORI) and was implemented in several global and regional climate models cooperatively developed in the Japanese research community, for example, MIROC (the Model for Interdisciplinary Research on Climate) [Watanabe et al., 2010], NICAM (Non-hydrostatic Icosahedral Atmospheric Model) [Satoh et al, 2008], and CReSS (Cloud Resolving Storm Simulator) [Tsuboki and Sakakibara, 2002]. In this study, we improve the gas absorption process and the scattering process of ice particles. For update of gas absorption process, the absorption line database is replaced by the latest versions of the Harvard-Smithsonian Center, HITRAN2012. An optimization method is adopted in mstrnX to decrease the number of integration points for the wavenumber integration using the correlated k-distribution method and to increase the computational efficiency in each band. The integration points and weights of the correlated k-distribution are optimized for accurate calculation of the heating rate up to altitude of 70 km. For this purpose we adopted a new non-linear optimization method of the correlated k-distribution and studied an optimal initial condition and the cost function for the non-linear optimization. It is known that mstrnX has a considerable bias in case of quadrapled carbon dioxide concentrations [Pincus et al., 2015], however, the bias is decreased by this improvement. For update of scattering process of ice particles, we adopt a solid column as an ice crystal habit [Yang et al., 2013]. The single scattering properties are calculated and tabulated in advance. The size parameter of this table is ranged from 0.1 to 1000 in mstrnX, we expand the maximum to 50000 in order to correspond to large particles, like fog and rain drop. Those update will be introduced to MIROC and adopted for CMIP6 experiment.

Non-Markovian Quantum State Diffusion for temperature-dependent linear spectra of light harvesting aggregates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ritschel, Gerhard; Möbius, Sebastian; Eisfeld, Alexander, E-mail: eisfeld@mpipks-dresden.mpg.de

2015-01-21

Non-Markovian Quantum State Diffusion (NMQSD) has turned out to be an efficient method to calculate excitonic properties of aggregates composed of organic chromophores, taking into account the coupling of electronic transitions to vibrational modes of the chromophores. NMQSD is an open quantum system approach that incorporates environmental degrees of freedom (the vibrations in our case) in a stochastic way. We show in this paper that for linear optical spectra (absorption, circular dichroism), no stochastics is needed, even for finite temperatures. Thus, the spectra can be obtained by propagating a single trajectory. To this end, we map a finite temperature environmentmore » to the zero temperature case using the so-called thermofield method. The resulting equations can then be solved efficiently by standard integrators.« less

Theoretical investigations of molecular wires: Electronic spectra and electron transport

NASA Astrophysics Data System (ADS)

Palma, Julio Leopoldo

The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected to aluminum electrodes. The electronic absorption spectra of the Nanostar (a phenylene-ethynylene dendrimer attached to an ethynylperylene chromophore) were calculated using a sequential Molecular Dynamics/Quantum Mechanics (MD/QM) method to perform an analysis of the temperature dependence of the electronic absorption process. We modeled the Nanostar as a series of connected units, and performed MD simulations for each chromophore at 10 K and 300 K to study how the temperature affected the structures and, consequently, the spectra. The absorption spectra of the Nanostar were computed using an ensemble of 8000 structures for each chromophore. Quantum Mechanical (QM) ZINDO/S calculations were performed for each conformation in the ensemble, including 16 excited states, for a total of 128,000 excitation energies. The spectral intensity was then scaled linearly with the number of conjugated units. Our calculations for both the individual chromophores and the Nanostar, are in good agreement with experiments. We explain in detail the effects of temperature and the consequences for the absorption process. The second part of this thesis presents a study of the effects of chemical substituents on the electron transport properties of the azobenzene molecule, which has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations (cis and trans) in its electronic ground state, with considerable differences in their conductance. The electron transport properties were calculated using first-principles methods combining non-equilibrium Green's function (NEGF) techniques with density functional theory (DFT). For the azobenzene studies, we included electron-donating groups and electron-withdrawing groups in meta- and ortho-positions with respect to the azo group. The results showed that the molecular structure is crucial in optimizing the electron transport properties of chemical structures, and that the transport properties in electronic devices at the molecular level can be manipulated, enhanced or suppressed by a careful consideration of the effects of chemical modification.

Excitonic terahertz photoconductivity in intrinsic semiconductor nanowires.

PubMed

Yan, Jie-Yun

2018-06-13

Excitonic terahertz photoconductivity in intrinsic semiconductor nanowires is studied. Based on the excitonic theory, the numerical method to calculate the photoconductivity spectrum in the nanowires is developed, which can simulate optical pump terahertz-probe spectroscopy measurements on real nanowires and thereby calculate the typical photoconductivity spectrum. With the help of the energetic structure deduced from the calculated linear absorption spectrum, the numerically observed shift of the resonant peak in the photoconductivity spectrum is found to result from the dominant exciton transition between excited or continuum states to the ground state, and the quantitative analysis is in good agreement with the quantum plasmon model. Besides, the dependence of the photoconductivity on the polarization of the terahertz field is also discussed. The numerical method and supporting theoretical analysis provide a new tool for experimentalists to understand the terahertz photoconductivity in intrinsic semiconductor nanowires at low temperatures or for nanowires subjected to below bandgap photoexcitation, where excitonic effects dominate.

Exact stochastic unraveling of an optical coherence dynamics by cumulant expansion

NASA Astrophysics Data System (ADS)

Olšina, Jan; Kramer, Tobias; Kreisbeck, Christoph; Mančal, Tomáš

2014-10-01

A numerically exact Monte Carlo scheme for calculation of open quantum system dynamics is proposed and implemented. The method consists of a Monte Carlo summation of a perturbation expansion in terms of trajectories in Liouville phase-space with respect to the coupling between the excited states of the molecule. The trajectories are weighted by a complex decoherence factor based on the second-order cumulant expansion of the environmental evolution. The method can be used with an arbitrary environment characterized by a general correlation function and arbitrary coupling strength. It is formally exact for harmonic environments, and it can be used with arbitrary temperature. Time evolution of an optically excited Frenkel exciton dimer representing a molecular exciton interacting with a charge transfer state is calculated by the proposed method. We calculate the evolution of the optical coherence elements of the density matrix and linear absorption spectrum, and compare them with the predictions of standard simulation methods.

Excitonic terahertz photoconductivity in intrinsic semiconductor nanowires

NASA Astrophysics Data System (ADS)

Yan, Jie-Yun

2018-06-01

Excitonic terahertz photoconductivity in intrinsic semiconductor nanowires is studied. Based on the excitonic theory, the numerical method to calculate the photoconductivity spectrum in the nanowires is developed, which can simulate optical pump terahertz-probe spectroscopy measurements on real nanowires and thereby calculate the typical photoconductivity spectrum. With the help of the energetic structure deduced from the calculated linear absorption spectrum, the numerically observed shift of the resonant peak in the photoconductivity spectrum is found to result from the dominant exciton transition between excited or continuum states to the ground state, and the quantitative analysis is in good agreement with the quantum plasmon model. Besides, the dependence of the photoconductivity on the polarization of the terahertz field is also discussed. The numerical method and supporting theoretical analysis provide a new tool for experimentalists to understand the terahertz photoconductivity in intrinsic semiconductor nanowires at low temperatures or for nanowires subjected to below bandgap photoexcitation, where excitonic effects dominate.

Theoretical Calculations of Refractive Properties for Hg3Te2Cl2 Crystals

NASA Astrophysics Data System (ADS)

Bokotey, O. V.

2016-05-01

This paper reviews the optical properties, such as refractive index, optical dielectric constant, and reflection coefficient of the Hg3Te2Cl2 crystals. The applications of the Hg3X2Y2 crystals as electronic, optical, and optoelectronic devices are very much determined by the nature and magnitude of these fundamental material properties. The origin of chemical bonding in the crystals is very important for definition of the physical and chemical properties. The main structural feature of the Hg3X2Y2 crystals is the presence of covalent pyramids [XHg3] and linear X-Hg-X groups. Optical properties are calculated according to the model proposed by Harrison. The refractive index in the spectral region far from the absorption edge is determined within the generalized single-oscillator model. The calculated results are found to be in good agreement with experimental data.

DFT computational analysis of piracetam

NASA Astrophysics Data System (ADS)

Rajesh, P.; Gunasekaran, S.; Seshadri, S.; Gnanasambandan, T.

2014-11-01

Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals.

On the nature of solvatochromic effect: The riboflavin absorption spectrum as a case study

NASA Astrophysics Data System (ADS)

Daidone, Isabella; Amadei, Andrea; Aschi, Massimiliano; Zanetti-Polzi, Laura

2018-03-01

We present here the calculation of the absorption spectrum of riboflavin in acetonitrile and dimethyl sulfoxide using a hybrid quantum/classical approach, namely the perturbed matrix method, based on quantum mechanical calculations and molecular dynamics simulations. The calculated spectra are compared to the absorption spectrum of riboflavin previously calculated in water and to the experimental spectra obtained in all three solvents. The experimentally observed variations in the absorption spectra upon change of the solvent environment are well reproduced by the calculated spectra. In addition, the nature of the excited states of riboflavin interacting with different solvents is investigated, showing that environment effects determine a recombination of the gas-phase electronic states and that such a recombination is strongly affected by the polarity of the solvent inducing significant changes in the absorption spectra.

[Study on the effect of solar spectra on the retrieval of atmospheric CO2 concentration using high resolution absorption spectra].

PubMed

Hu, Zhen-Hua; Huang, Teng; Wang, Ying-Ping; Ding, Lei; Zheng, Hai-Yang; Fang, Li

2011-06-01

Taking solar source as radiation in the near-infrared high-resolution absorption spectrum is widely used in remote sensing of atmospheric parameters. The present paper will take retrieval of the concentration of CO2 for example, and study the effect of solar spectra resolution. Retrieving concentrations of CO2 by using high resolution absorption spectra, a method which uses the program provided by AER to calculate the solar spectra at the top of atmosphere as radiation and combine with the HRATS (high resolution atmospheric transmission simulation) to simulate retrieving concentration of CO2. Numerical simulation shows that the accuracy of solar spectrum is important to retrieval, especially in the hyper-resolution spectral retrieavl, and the error of retrieval concentration has poor linear relation with the resolution of observation, but there is a tendency that the decrease in the resolution requires low resolution of solar spectrum. In order to retrieve the concentration of CO2 of atmosphere, the authors' should take full advantage of high-resolution solar spectrum at the top of atmosphere.

Chemical Research--Radiochemistry Report for Month Ending April 17, 1943

DOE R&D Accomplishments Database

Franck, J. Division Director

1952-01-01

1. A continuation of the detailed analysis of beta and soft and hard gamma activity associated with all fission product elements in a nitrate bombardment is presented. The ?cooling? time has been extended to 170 days. The data for the individual elements are presented in tables as counts/min and in figures as percentage of total beta, soft gamma, and hard gamma radiations. 2. Calculations and graphs have been made on the heat generated by the longer-lived fission products. The method of analysis is presented. 3. Two new short-lived Rh fission product activities have been found. They are probably the daughters of the two long-lived Ru activities (30d, 200d). Re-evaluation of data on 43 leads to the conclusion that the longest lived 43 activity in measureable yields is the 6.1h (formerly 6.6h). New parent-daughter relationships in the rare-earth activities are given. 4. Theoretical beta absorption curves have been made using the Fermi distribution function and linear absorption curves for small energy intervals. A Feather analysis of the absorption curve leads to the theoretical maximum energy.

Photon interaction study of organic nonlinear optical materials in the energy range 122-1330 keV

NASA Astrophysics Data System (ADS)

Awasarmol, Vishal V.; Gaikwad, Dhammajyot K.; Raut, Siddheshwar D.; Pawar, Pravina P.

2017-01-01

In the present study, the mass attenuation coefficient (μm) of six organic nonlinear optical materials has been calculated in the energy range 122-1330 keV and compared with the obtained values from the WinXCOM program. It is found that there is a good agreement between theoretical and experimental values (<3%). The linear attenuation coefficients (μ) total atomic cross section (σt, a), and total electronic cross section (σt, el) have also been calculated from the obtained μm values and their variations with photon energy have been plotted. From the present work, it is observed that the variation of obtained values of μm, μ, σt, a, and σt, el strongly depends on the photon energy and decreases or increases due to chemical composition and density of the sample. All the samples have been studied extensively using transmission method with a view to utilize the material for radiation dosimetry. Investigated samples are good material for radiation dosimetry due their low effective atomic number. The mass attenuation coefficient (μm), linear attenuation coefficients (μ), total atomic cross section (σt, a), total electronic cross section (σt, el), effective atomic numbers (Zeff), molar extinction coefficient (ε), mass energy absorption coefficient (μen/ρ) and effective atomic energy absorption cross section (σa, en) of all sample materials have been carried out and transmission curves have been plotted. The transmission curve shows that the variation of all sample materials decreases with increasing photon energy.

Linear and nonlinear spectroscopy from quantum master equations.

PubMed

Fetherolf, Jonathan H; Berkelbach, Timothy C

2017-12-28

We investigate the accuracy of the second-order time-convolutionless (TCL2) quantum master equation for the calculation of linear and nonlinear spectroscopies of multichromophore systems. We show that even for systems with non-adiabatic coupling, the TCL2 master equation predicts linear absorption spectra that are accurate over an extremely broad range of parameters and well beyond what would be expected based on the perturbative nature of the approach; non-equilibrium population dynamics calculated with TCL2 for identical parameters are significantly less accurate. For third-order (two-dimensional) spectroscopy, the importance of population dynamics and the violation of the so-called quantum regression theorem degrade the accuracy of TCL2 dynamics. To correct these failures, we combine the TCL2 approach with a classical ensemble sampling of slow microscopic bath degrees of freedom, leading to an efficient hybrid quantum-classical scheme that displays excellent accuracy over a wide range of parameters. In the spectroscopic setting, the success of such a hybrid scheme can be understood through its separate treatment of homogeneous and inhomogeneous broadening. Importantly, the presented approach has the computational scaling of TCL2, with the modest addition of an embarrassingly parallel prefactor associated with ensemble sampling. The presented approach can be understood as a generalized inhomogeneous cumulant expansion technique, capable of treating multilevel systems with non-adiabatic dynamics.

Linear and nonlinear spectroscopy from quantum master equations

NASA Astrophysics Data System (ADS)

Fetherolf, Jonathan H.; Berkelbach, Timothy C.

2017-12-01

We investigate the accuracy of the second-order time-convolutionless (TCL2) quantum master equation for the calculation of linear and nonlinear spectroscopies of multichromophore systems. We show that even for systems with non-adiabatic coupling, the TCL2 master equation predicts linear absorption spectra that are accurate over an extremely broad range of parameters and well beyond what would be expected based on the perturbative nature of the approach; non-equilibrium population dynamics calculated with TCL2 for identical parameters are significantly less accurate. For third-order (two-dimensional) spectroscopy, the importance of population dynamics and the violation of the so-called quantum regression theorem degrade the accuracy of TCL2 dynamics. To correct these failures, we combine the TCL2 approach with a classical ensemble sampling of slow microscopic bath degrees of freedom, leading to an efficient hybrid quantum-classical scheme that displays excellent accuracy over a wide range of parameters. In the spectroscopic setting, the success of such a hybrid scheme can be understood through its separate treatment of homogeneous and inhomogeneous broadening. Importantly, the presented approach has the computational scaling of TCL2, with the modest addition of an embarrassingly parallel prefactor associated with ensemble sampling. The presented approach can be understood as a generalized inhomogeneous cumulant expansion technique, capable of treating multilevel systems with non-adiabatic dynamics.

Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

DTIC Science & Technology

2016-06-03

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited-State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited-state

Crystal growth, perfection, linear and nonlinear optical, photoconductivity, dielectric, thermal and laser damage threshold properties of 4-methylimidazolium picrate: an interesting organic crystal for photonic and optoelectronic devices

NASA Astrophysics Data System (ADS)

Rajesh, K.; Arun, A.; Mani, A.; Praveen Kumar, P.

2016-10-01

The 4-methylimidazolium picrate has been synthesized and characterized successfully. Single and powder x-ray diffraction studies were conducted which confirmed the crystal structure, and the value of the strain was calculated. The crystal perfection was determined by a HRXR diffractometer. The transmission spectrum exhibited a better transmittance of the crystal in the entire visible region with a lower cut-off wavelength of 209 nm. The linear absorption value was calculated by the optical limiting method. A birefringence study was also carried out. Second and third order nonlinear optical properties of the crystal were found by second harmonic generation and the z-scan technique. The crystals were also characterized by dielectric measurement and a photoconductivity analyzer to determine the dielectric property and the optical conductivity of the crystal. The laser damage threshold activity of the grown crystal was studied by a Q-switched Nd:YAG laser beam. Thermal studies established that the compound did not undergo a phase transition and was stable up to 240 °C.

Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base

NASA Astrophysics Data System (ADS)

Brkić, Dominik R.; Božić, Aleksandra R.; Marinković, Aleksandar D.; Milčić, Miloš K.; Prlainović, Nevena Ž.; Assaleh, Fathi H.; Cvijetić, Ilija N.; Nikolić, Jasmina B.; Drmanić, Saša Ž.

2018-05-01

The ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent-solute interactions on the UV-Vis absorption maxima shifts (νmax) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LFER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pKa, NMR chemical shifts and νmax values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (DCT) and amount of transferred charge (QCT). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity.

Photo-physics study of an hydroxy-quinoline derivative as inhibitor of Pim-1 kinase: ultraviolet-visible linear dichroism spectroscopy and quantum chemical calculations.

PubMed

Lamhasni, T; Ait Lyazidi, S; Hnach, M; Haddad, M; Desmaële, D; Spanget-Larsen, J; Nguyen, D D; Ducasse, L

2013-09-01

The photophysical properties of the antiviral 7-nicotinoyl-styrylquinoline (MB96) were investigated by means of UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched polyvinylalcohol (PVA), supported by time dependent density functional theory (TD-DFT) calculations. Experimentally, the directions of the transitions moments with respect to the long axis of the molecule were deduced from the orientation K factors, determined by means of "trial-and-error" procedure. The absorption spectrum presents two parts. The main transition in the lowest energy part, observed around 365 nm and showing the highest K value 0.8, is longitudinally in-plane polarized. The highest energy part which is extended between 230 and 320 nm, large, diffuse, and of weak intensity, shows estimated K values between 0.2 and 0.5. This complex structure is transversally polarized with some contamination by the longitudinal character of the first strong band. The TD-DFT results agree fairly well with the LD measurements. Copyright © 2013 Elsevier B.V. All rights reserved.

Frequency and Thermal Behavior of Acoustic Absorption in ɛ-GaSe Crystals

NASA Astrophysics Data System (ADS)

Dzhafarova, S. Z.

2018-04-01

The paper presents results of measuring acoustic absorption in ɛ-GaSe crystals. The absorption of a longitudinal wave which propagates normal to the crystal layers, quadratically depends on frequency. However, it does not depend on temperature, i.e. it displays an Akhiezer behavior although its absolute value considerably exceeds the expected. The analysis of the frequency and thermal behavior of absorption of piezoelectric waves propagating along the layers, includes the deduction of contribution made by the interaction between waves and charge carriers. This analysis shows the linear dependence between the lattice absorption of these waves and the frequency. The linear frequency and weak temperature dependences of the acoustic absorption characterize the additional ultra-Akhiezer absorption in glasses. In our case, it can be caused by various polytypes forming in GaSe crystals which differ merely in a mutual arrangement of layers.

Determination of absorption changes from moments of distributions of times of flight of photons: optimization of measurement conditions for a two-layered tissue model.

PubMed

Liebert, Adam; Wabnitz, Heidrun; Elster, Clemens

2012-05-01

Time-resolved near-infrared spectroscopy allows for depth-selective determination of absorption changes in the adult human head that facilitates separation between cerebral and extra-cerebral responses to brain activation. The aim of the present work is to analyze which combinations of moments of measured distributions of times of flight (DTOF) of photons and source-detector separations are optimal for the reconstruction of absorption changes in a two-layered tissue model corresponding to extra- and intra-cerebral compartments. To this end we calculated the standard deviations of the derived absorption changes in both layers by considering photon noise and a linear relation between the absorption changes and the DTOF moments. The results show that the standard deviation of the absorption change in the deeper (superficial) layer increases (decreases) with the thickness of the superficial layer. It is confirmed that for the deeper layer the use of higher moments, in particular the variance of the DTOF, leads to an improvement. For example, when measurements at four different source-detector separations between 8 and 35 mm are available and a realistic thickness of the upper layer of 12 mm is assumed, the inclusion of the change in mean time of flight, in addition to the change in attenuation, leads to a reduction of the standard deviation of the absorption change in the deeper tissue layer by a factor of 2.5. A reduction by another 4% can be achieved by additionally including the change in variance.

Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brabec, Jiri; Lin, Lin; Shao, Meiyue

We present two iterative algorithms for approximating the absorption spectrum of molecules within linear response of time-dependent density functional theory (TDDFT) framework. These methods do not attempt to compute eigenvalues or eigenvectors of the linear response matrix. They are designed to approximate the absorption spectrum as a function directly. They take advantage of the special structure of the linear response matrix. Neither method requires the linear response matrix to be constructed explicitly. They only require a procedure that performs the multiplication of the linear response matrix with a vector. These methods can also be easily modified to efficiently estimate themore » density of states (DOS) of the linear response matrix without computing the eigenvalues of this matrix. We show by computational experiments that the methods proposed in this paper can be much more efficient than methods that are based on the exact diagonalization of the linear response matrix. We show that they can also be more efficient than real-time TDDFT simulations. We compare the pros and cons of these methods in terms of their accuracy as well as their computational and storage cost.« less

Spectral Kernel Approach to Study Radiative Response of Climate Variables and Interannual Variability of Reflected Solar Spectrum

NASA Technical Reports Server (NTRS)

Jin, Zhonghai; Wielicki, Bruce A.; Loukachine, Constantin; Charlock, Thomas P.; Young, David; Noeel, Stefan

2011-01-01

The radiative kernel approach provides a simple way to separate the radiative response to different climate parameters and to decompose the feedback into radiative and climate response components. Using CERES/MODIS/Geostationary data, we calculated and analyzed the solar spectral reflectance kernels for various climate parameters on zonal, regional, and global spatial scales. The kernel linearity is tested. Errors in the kernel due to nonlinearity can vary strongly depending on climate parameter, wavelength, surface, and solar elevation; they are large in some absorption bands for some parameters but are negligible in most conditions. The spectral kernels are used to calculate the radiative responses to different climate parameter changes in different latitudes. The results show that the radiative response in high latitudes is sensitive to the coverage of snow and sea ice. The radiative response in low latitudes is contributed mainly by cloud property changes, especially cloud fraction and optical depth. The large cloud height effect is confined to absorption bands, while the cloud particle size effect is found mainly in the near infrared. The kernel approach, which is based on calculations using CERES retrievals, is then tested by direct comparison with spectral measurements from Scanning Imaging Absorption Spectrometer for Atmospheric Cartography (SCIAMACHY) (a different instrument on a different spacecraft). The monthly mean interannual variability of spectral reflectance based on the kernel technique is consistent with satellite observations over the ocean, but not over land, where both model and data have large uncertainty. RMS errors in kernel ]derived monthly global mean reflectance over the ocean compared to observations are about 0.001, and the sampling error is likely a major component.

Investigation of a pressure-dependent refractive index of germanium film with an optical fiber film sensor.

PubMed

Yuan, Dongxu; Gao, Hongyun; Chen, Hao; Li, Min

2018-02-01

The refractive index of Ge is found in decline with applied pressure at a specific wavelength in the absorption region below 1900 nm, where the absorption coefficient rises dramatically with decreased wavelength. In this paper, we use a Ge-coated fiber optic probe to demonstrate quantitatively that the downward trend in the refractive index to increasing pressure matches the theoretically simulated optical properties of Ge with a measurement error of 1.03×10 -3 in the refractive index, which is further calculated within the framework of density functional theory with local density approximation. For the first time, to the best of our knowledge, both theoretical and experimental results prove that the refractive index reduces linearly with a gradient of -3.30×10 -4 /MPa as the pressure increases from 0 to 20 MPa.

Studies of the Magnetic Properties and Specific Absorption of Mn0.3Zn0.7Fe2O4 Nanoparticles

NASA Astrophysics Data System (ADS)

Phong, Pham Thanh; Nam, P. H.; Manh, Do Hung; Tung, D. K.; Lee, In-Ja; Phuc, N. X.

2015-01-01

Nanosized mixed ferrite Mn0.3Zn0.7Fe2O4 was prepared by a hydrothermal method at pH 11 and 180°C. XRD analysis showed that the material had the characteristic spinel structure with average particle size 14 nm. The real part of the AC susceptibility clearly proved the ferrite had spin glass like behavior. Magnetic inductive heating studies were performed at 236 kHz with magnetic field amplitude 50-80 Oe. The specific absorption (SA) was investigated by use of linear response theory. The experimental results were in good agreement with theoretical predictions. Moreover, the intrinsic loss power (ILP) was calculated from SA values. It is believed that Mn0.3Zn0.7Fe2O4 nanoparticles with a high ILP will be useful for in situ hyperthermia treatment of cancer.

Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine

NASA Astrophysics Data System (ADS)

Kose, Etem; Atac, Ahmet; Karabacak, Mehmet; Karaca, Caglar; Eskici, Mustafa; Karanfil, Abdullah

2012-11-01

The synthesis and characterization of a novel compound (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine (abbreviated as BPPPYA) was presented in this study. The spectroscopic properties of the compound were investigated by FT-IR, NMR and UV spectroscopy experimentally and theoretically. The molecular geometry and vibrational frequencies of the BPPPYA in the ground state were calculated by using density functional theory (DFT) B3LYP method invoking 6-311++G(d,p) basis set. The geometry of the BPPPYA was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. The results of the energy and oscillator strength calculated by time-dependent density functional theory (TD-DFT) and CIS approach complement with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis were presented. The theoretical NMR chemical shifts (1H and 13C) complement with experimentally measured ones. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. The calculated vibrational wavenumbers, absorption wavelengths and chemical shifts showed the best agreement with the experimental results.

Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density Functional Theory

DTIC Science & Technology

2013-08-20

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--13-9479 Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using ...ABSTRACT c. THIS PAGE 18. NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density...structure associated with Fe, Mn, and Mg water complexes using time-dependent density functional theory (TD-DFT). Calculation of excited state resonance

Vibrational spectra and structures of neutral Si(m)C(n) clusters (m + n = 6): sequential doping of silicon clusters with carbon atoms.

PubMed

Savoca, Marco; Lagutschenkov, Anita; Langer, Judith; Harding, Dan J; Fielicke, André; Dopfer, Otto

2013-02-14

Vibrational spectra of mixed silicon carbide clusters Si(m)C(n) with m + n = 6 in the gas phase are obtained by resonant infrared-vacuum-ultraviolet two-color ionization (IR-UV2CI for n ≤ 2) and density functional theory (DFT) calculations. Si(m)C(n) clusters are produced in a laser vaporization source, in which the silicon plasma reacts with methane. Subsequently, they are irradiated with tunable IR light from an IR free electron laser before they are ionized with UV photons from an F(2) laser. Resonant absorption of one or more IR photons leads to an enhanced ionization efficiency for Si(m)C(n) and provides the size-specific IR spectra. IR spectra measured for Si(6), Si(5)C, and Si(4)C(2) are assigned to their most stable isomers by comparison with calculated linear absorption spectra. The preferred Si(m)C(n) structures with m + n = 6 illustrate the systematic transition from chain-like geometries for bare C(6) to three-dimensional structures for bare Si(6). In contrast to bulk SiC, carbon atom segregation is observed already for the smallest n (n = 2).

Nonlinear optical response in a zincblende GaN cylindrical quantum dot with donor impurity center

NASA Astrophysics Data System (ADS)

Hoyos, Jaime H.; Correa, J. D.; Mora-Ramos, M. E.; Duque, C. A.

2016-03-01

We calculate the nonlinear optical absorption coefficient of a cylindrical zincblende GaN-based quantum dot. For this purpose, we consider Coulomb interactions between electrons and an impurity ionized donor atom. The electron-donor-impurity spectrum and the associated quantum states are calculated using the effective mass approximation with a parabolic potential energy model describing both the radial and axial electron confinement. We also include the effects of the hydrostatic pressure and external electrostatic fields. The energy spectrum is obtained through an expansion of the eigenstates as a linear combination of Gaussian-type functions which reduces the computational effort since all the matrix elements are obtained analytically. Therefore, the numerical problem is reduced to the direct diagonalization of the Hamiltonian. The obtained energies are used in the evaluation of the dielectric susceptibility and the nonlinear optical absorption coefficient within a modified two-level approach in a rotating wave approximation. This quantity is investigated as a function of the quantum dot dimensions, the impurity position, the external electric field intensity and the hydrostatic pressure. The results of this research could be important in the design and fabrication of zincblende GaN-quantum-dot-based electro-optical devices.

Analysis of Pulsed Lidar Measurements of Atmospheric CO2 Column Absorption During the ASCENDS 2009-2011 Airborne Campaigns

NASA Technical Reports Server (NTRS)

Abshire, J. B.; Weaver, C. J.; Riris, H.; Mao, J.; Sun, X; Allan, G. R.; Hasselbrack, W. E.; Browell, E. V.

2012-01-01

We have developed a pulsed lidar technique for measuring the tropospheric CO2 concentrations as a candidate for NASA's ASCENDS mission and have demonstrated the CO2 and O2 measurements from aircraft. Our technique uses two pulsed lasers allowing simultaneous measurement of a single CO2 absorption line near 1572 nm, O2 extinction in the Oxygen A-band, surface height and backscatter profile. The lasers are stepped in wavelength across the CO2 line and an O2 line doublet during the measurement. The column densities for the CO2 and O2 are estimated from the differential optical depths (DOD) of the scanned absorption lines via the IPDA technique. For the 2009 ASCENDS campaign we flew the CO2 lidar on a Lear-25 aircraft, and measured the absorption line shapes of the CO2 line using 20 wavelength samples per scan. Measurements were made at stepped altitudes from 3 to 12.6 km over the Lamont OK, central Illinois, North Carolina, and over the Virginia Eastern Shore. Although the received signal energies were weaker than expected for ASCENDS, clear CO2 line shapes were observed at all altitudes. Most flights had 5-6 altitude steps with 200-300 seconds of recorded measurements per step. We averaged every 10 seconds of measurements and used a cross-correlation approach to estimate the range to the scattering surface and the echo pulse energy at each wavelength. We then solved for the best-fit CO2 absorption line shape, and calculated the DOD of the fitted CO2 line, and computed its statistics at the various altitude steps. We compared them to CO2 optical depths calculated from spectroscopy based on HITRAN 2008 and the column number densities calculated from the airborne in-situ readings. The 2009 measurements have been analyzed and they were similar on all flights. The results show clear CO2 line shape and absorption signals, which follow the expected changes with aircraft altitude from 3 to 13 km. They showed the expected nearly the linear dependence of DOD vs altitude. The measurements showed 1 ppm random errors for 8-10 km altitudes and 30 sec averaging times. For the 2010 ASCENDS campaigns we flew the CO2lidar on the NASA DC-8 and added an 02lidar channel. During July 2010 we made measurements of CO2 and O2 column absorption during longer flights over Railroad Valley NV, the Pacific Ocean and over Lamont OK. CO2 measurements were made with 30 steps/scan, 300 scans/sec and improved line resolution and receiver sensitivity. Analysis of the 2010 CO2 measurements shows the expected linear change of DOD with altitude. For measurements at altitudes> 6 km the random errors were 0.3 ppm for 80 sec averaging times. For the summer 2011 ASCENDS campaigns we made further improvements to the lidar's CO2 line scan and receiver sensitivity. We demonstrated measurements over the California Central Valley, to stratus cloud tops over the Pacific Ocean, over mountain regions with snow, and over several areas with broken clouds. Details of the lidar measurements and their analysis will be described in the presentation.

Pulsed Lidar Measurements of Atmospheric CO2 Column Absorption and Range During the ASCENDS 2009-2011 Airborne Campaigns

NASA Technical Reports Server (NTRS)

Abshire, J. B.; Weaver, C. J.; Riris, H.; Mao, J.; Sun, X.; Allan, G. R.; Hasselbrack, W. E.; Browell, E. V.

2012-01-01

We have developed a pulsed lidar technique for measuring the tropospheric CO2 concentrations as a candidate for NASA's ASCENDS mission and have demonstrated the CO2 and O2 measurements from aircraft. Our technique uses two pulsed lasers allowing simultaneous measurement of a single CO2 absorption line near 1572 nm, O2 extinction in the Oxygen A-band, surface height and backscatter profile. The lasers are stepped in wavelength across the CO2 line and an O2 line doublet during the measurement. The column densities for the CO2 and O2 are estimated from the differential optical depths (DOD) of the scanned absorption lines via the IPDA technique. For the 2009 ASCENDS campaign we flew the CO2 lidar only on a Lear-25 aircraft, and measured the absorption line shapes of the CO2 line using 20 wavelength samples per scan. Measurements were made at stepped altitudes from 3 to 12.6 km over the Lamont OK, central Illinois, North Carolina, and over the Virginia Eastern Shore. Although the received signal energies were weaker than expected for ASCENDS, clear C02 line shapes were observed at all altitudes. Most flights had 5-6 altitude steps with 200-300 seconds of recorded measurements per step. We averaged every 10 seconds of measurements and used a cross-correlation approach to estimate the range to the scattering surface and the echo pulse energy at each wavelength. We then solved for the best-fit CO2 absorption line shape, and calculated the DOD of the fitted CO2 line, and computed its statistics at the various altitude steps. We compared them to CO2 optical depths calculated from spectroscopy based on HITRAN 2008 and the column number densities calculated from the airborne in-situ readings. The 2009 measurements have been analyzed in detail and they were similar on all flights. The results show clear CO2 line shape and absorption signals, which follow the expected changes with aircraft altitude from 3 to 13 km. They showed the expected nearly the linear dependence of DOD vs altitude. The measurements showed -1 ppm random errors for 8-10 km altitudes and -30 sec averaging times. For the 2010 ASCENDS campaigns we flew the CO2 lidar on the NASA DC-8 and added an O2 lidar channel. During July 2010 we made measurements of CO2 and O2 column absorption during longer flights over Railroad Valley NV, the Pacific Ocean and over Lamont OK. CO2 measurements were made with 30 steps/scan, 300 scans/sec and improved line resolution and receiver sensitivity. Analysis of the 2010 CO2 measurements shows the expected -linear change of DOD with altitude. For measurements at altitudes> 6 km the random errors were 0.3 ppm for 80 sec averaging times. For the summer 2011 ASCENDS campaigns we made further improvements to the lidar's CO2 line scan and receiver sensitivity. The seven flights in the 2011 Ascends campaign were flown over a wide variety of surface and cloud conditions in the US, which produced a wide variety of lidar signal conditions. Details of the lidar measurements and their analysis will be described in the presentation.

Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes

PubMed Central

2015-01-01

We study one-, two-, three-, four-, and five-photon absorption of three centrosymmetric molecules using density functional theory. These calculations are the first ab initio calculations of five-photon absorption. Even- and odd-order absorption processes show different trends in the absorption cross sections. The behavior of all even- and odd-photon absorption properties shows a semiquantitative similarity, which can be explained using few-state models. This analysis shows that odd-photon absorption processes are largely determined by the one-photon absorption strength, whereas all even-photon absorption strengths are largely dominated by the two-photon absorption strength, in both cases modulated by powers of the polarizability of the final excited state. We demonstrate how to selectively enhance a specific multiphoton absorption process. PMID:26120588

Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes.

PubMed

Friese, Daniel H; Bast, Radovan; Ruud, Kenneth

2015-05-20

We study one-, two-, three-, four-, and five-photon absorption of three centrosymmetric molecules using density functional theory. These calculations are the first ab initio calculations of five-photon absorption. Even- and odd-order absorption processes show different trends in the absorption cross sections. The behavior of all even- and odd-photon absorption properties shows a semiquantitative similarity, which can be explained using few-state models. This analysis shows that odd-photon absorption processes are largely determined by the one-photon absorption strength, whereas all even-photon absorption strengths are largely dominated by the two-photon absorption strength, in both cases modulated by powers of the polarizability of the final excited state. We demonstrate how to selectively enhance a specific multiphoton absorption process.

Spectroradiometric monitoring for open outdoor culturing of algae and cyanobacteria

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reichardt, Thomas A.; Collins, Aaron M.; McBride, Robert C.

We assess the measurement of hyperspectral reflectance for the outdoor monitoring of green algae and cyanobacteria cultures with a multi-channel, fiber-coupled spectroradiometer. Reflectance data acquired over a four-week period are interpreted via numerical inversion of a reflectance model, in which the above-water reflectance is expressed as a quadratic function of the single backscattering albedo, dependent on the absorption and backscatter coefficients. The absorption coefficient is treated as the sum of component spectra consisting of the cultured species (green algae or cyanobacteria), dissolved organic matter, and water (including the temperature dependence of the water absorption spectrum). The backscatter coefficient is approximatedmore » as the scaled Hilbert transform of the culture absorption spectrum with a wavelength-independent vertical offset. Additional terms in the reflectance model account for the pigment fluorescence features and the water surface reflection of sunlight and skylight. For both the green algae and cyanobacteria, the wavelength-independent vertical offset of the backscatter coefficient is found to scale linearly with daily dry weight measurements, providing the capability for a non-sampling measurement of biomass in outdoor ponds. Other fitting parameters in the reflectance model are compared to auxiliary measurements and physics-based calculations. The magnitudes of the sunlight and skylight water-surface contributions derived from the reflectance model compare favorably with Fresnel reflectance calculations, while the reflectance-derived quantum efficiency of Chl-a fluorescence is found to be in agreement with literature values. To conlclude, the water temperature derived from the reflectance model exhibits excellent agreement with thermocouple measurements during the morning hours and highlights significantly elevated temperatures in the afternoon hours.« less

Spectroradiometric monitoring for open outdoor culturing of algae and cyanobacteria

DOE PAGES

Reichardt, Thomas A.; Collins, Aaron M.; McBride, Robert C.; ...

2014-08-20

We assess the measurement of hyperspectral reflectance for the outdoor monitoring of green algae and cyanobacteria cultures with a multi-channel, fiber-coupled spectroradiometer. Reflectance data acquired over a four-week period are interpreted via numerical inversion of a reflectance model, in which the above-water reflectance is expressed as a quadratic function of the single backscattering albedo, dependent on the absorption and backscatter coefficients. The absorption coefficient is treated as the sum of component spectra consisting of the cultured species (green algae or cyanobacteria), dissolved organic matter, and water (including the temperature dependence of the water absorption spectrum). The backscatter coefficient is approximatedmore » as the scaled Hilbert transform of the culture absorption spectrum with a wavelength-independent vertical offset. Additional terms in the reflectance model account for the pigment fluorescence features and the water surface reflection of sunlight and skylight. For both the green algae and cyanobacteria, the wavelength-independent vertical offset of the backscatter coefficient is found to scale linearly with daily dry weight measurements, providing the capability for a non-sampling measurement of biomass in outdoor ponds. Other fitting parameters in the reflectance model are compared to auxiliary measurements and physics-based calculations. The magnitudes of the sunlight and skylight water-surface contributions derived from the reflectance model compare favorably with Fresnel reflectance calculations, while the reflectance-derived quantum efficiency of Chl-a fluorescence is found to be in agreement with literature values. To conlclude, the water temperature derived from the reflectance model exhibits excellent agreement with thermocouple measurements during the morning hours and highlights significantly elevated temperatures in the afternoon hours.« less

[Extracting THz absorption coefficient spectrum based on accurate determination of sample thickness].

PubMed

Li, Zhi; Zhang, Zhao-hui; Zhao, Xiao-yan; Su, Hai-xia; Yan, Fang

2012-04-01

Extracting absorption spectrum in THz band is one of the important aspects in THz applications. Sample's absorption coefficient has a complex nonlinear relationship with its thickness. However, as it is not convenient to measure the thickness directly, absorption spectrum is usually determined incorrectly. Based on the method proposed by Duvillaret which was used to precisely determine the thickness of LiNbO3, the approach to measuring the absorption coefficient spectra of glutamine and histidine in frequency range from 0.3 to 2.6 THz(1 THz = 10(12) Hz) was improved in this paper. In order to validate the correctness of this absorption spectrum, we designed a series of experiments to compare the linearity of absorption coefficient belonging to one kind amino acid in different concentrations. The results indicate that as agreed by Lambert-Beer's Law, absorption coefficient spectrum of amino acid from the improved algorithm performs better linearity with its concentration than that from the common algorithm, which can be the basis of quantitative analysis in further researches.

Quantitative probe of the transition metal redox in battery electrodes through soft x-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Li, Qinghao; Qiao, Ruimin; Wray, L. Andrew; Chen, Jun; Zhuo, Zengqing; Chen, Yanxue; Yan, Shishen; Pan, Feng; Hussain, Zahid; Yang, Wanli

2016-10-01

Most battery positive electrodes operate with a 3d transition-metal (TM) reaction centre. A direct and quantitative probe of the TM states upon electrochemical cycling is valuable for understanding the detailed cycling mechanism and charge diffusion in the electrodes, which is related with many practical parameters of a battery. This review includes a comprehensive summary of our recent demonstrations of five different types of quantitative analysis of the TM states in battery electrodes based on soft x-ray absorption spectroscopy and multiplet calculations. In LiFePO4, a system of a well-known two-phase transformation type, the TM redox could be strictly determined through a simple linear combination of the two end-members. In Mn-based compounds, the Mn states could also be quantitatively evaluated, but a set of reference spectra with all the three possible Mn valences needs to be deliberately selected and considered in the fitting. Although the fluorescence signals suffer the self-absorption distortion, the multiplet calculations could consider the distortion effect, which allows a quantitative determination of the overall Ni oxidation state in the bulk. With the aid of multiplet calculations, one could also achieve a quasi-quantitative analysis of the Co redox evolution in LiCoO2 based on the energy position of the spectroscopic peak. The benefit of multiplet calculations is more important for studying electrode materials with TMs of mixed spin states, as exemplified by the quantitative analysis of the mixed spin Na2-x Fe2(CN)6 system. At the end, we showcase that such quantitative analysis could provide valuable information for optimizing the electrochemical performance of Na0.44MnO2 electrodes for Na-ion batteries. The methodology summarized in this review could be extended to other energy application systems with TM redox centre for detailed analysis, for example, fuel cell and catalytic materials.

Investigation on chlorosomal antenna geometries: tube, lamella and spiral-type self-aggregates.

PubMed

Linnanto, Juha M; Korppi-Tommola, Jouko E I

2008-06-01

Molecular mechanics calculations and exciton theory have been used to study pigment organization in chlorosomes of green bacteria. Single and double rod, multiple concentric rod, lamella, and Archimedean spiral macrostructures of bacteriochlorophyll c molecules were created and their spectral properties evaluated. The effects of length, width, diameter, and curvature of the macrostructures as well as orientations of monomeric transition dipole moment vectors on the spectral properties of the aggregates were studied. Calculated absorption, linear dichroism, and polarization dependent fluorescence-excitation spectra of the studied long macrostructures were practically identical, but circular dichroism spectra turned out to be very sensitive to geometry and monomeric transition dipole moment orientations of the aggregates. The simulations for long multiple rod and spiral-type macrostructures, observed in recent high-resolution electron microscopy images (Oostergetel et al., FEBS Lett 581:5435-5439, 2007) gave shapes of circular dichroism spectra observed experimentally for chlorosomes. It was shown that the ratio of total circular dichroism intensity to integrated absorption of the Q(y) transition is a good measure of degree of tubular structures in the chlorosomes. Calculations suggest that the broad Q(y) line width of chlorosomes of sulfur bacteria could be due to (1) different orientations of the transition moment vectors in multi-walled rod structures or (2) a variety of Bchl-aggregate structures in the chlorosomes.

Anab InitioStudy of the NH2+Absorption Spectrum

NASA Astrophysics Data System (ADS)

Osmann, Gerald; Bunker, P. R.; Jensen, Per; Kraemer, W. P.

1997-12-01

In a previous publication (1997. P. Jensen,J. Mol. Spectrosc.181,207-214), rotation-vibration energy levels for the electronic ground stateX˜3B1of the amidogen ion, NH2+, were predicted using the MORBID Hamiltonian and computer program with anab initiopotential energy surface. In the present paper we calculate a newab initiopotential energy surface for theX˜3B1state, and we calculateab initiothe potential energy surfaces of theã1A1andb˜1B1excited singlet electronic states (which become degenerate as a1Δ state at linearity). We use the multireference configuration interaction (MR-CI) level of theory with molecular orbital bases that are optimized separately for each state by complete-active-space SCF (CASSCF) calculations. For theX˜state we use the MORBID Hamiltonian and computer program to obtain the rotation-vibration energies. For theãandb˜excited singlet electronic states we calculate the rovibronic energy levels using the RENNER Hamiltonian and computer program. We also calculateab initiothe dipole moment surfaces for theX˜,ã, andb˜electronic states, and the out-of-plane transition moment surface for theb˜←ãelectronic transition. We use this information to simulate absorption spectra withinX˜3B1andã1A1state and of theb˜1B1← ã1A1transition in order to aid in the search for them.

Optical and structural characterization of InAs/GaAs quantum wells

NASA Technical Reports Server (NTRS)

Ksendzov, A.; George, T.; Grunthaner, F. J.; Liu, J. K.; Rich, D. H.; Terhune, R. W.; Wilson, B. A.; Pollak, F. H.; Huang, Y.-S.

1991-01-01

Three InAs/GaAs single quantum wells of two-, three-, and four-monolayer thickness were characterized using optical and structural techniques. The results of high-resolution transmission electron (HRTEM) microscopy and optical studies which combine absorption, photoluminescence (PL), photoreflectance, and cathodoluminescence are presented. Using the polarization modulated absorptance technique, we observed two absorption features in our samples at 77 K. On the basis of their polarization properties and comparison with an envelope function calculation, these structures are assigned to transitions between the confined heavy-hole and confined and unconfined electron levels. Photoreflectance spectra of the three-monolayer sample in 77-300 K range show only the fundamental quantum well transition. The temperature dependence of this transition is approximately linear with a slope of 2.2 x 10 exp -4 eV/K, which is significantly lower than in both constituent materials. Comparison to the absorption data reveals that the PL spectra are affected by the carrier diffusion and therefore do not provide direct measure of the exciton density of states. The HRTEM images indicate that, while the interfaces of the two-monolayer sample are smooth and the well thickness is uniform, the four-monolayer sample has uneven interfaces and contains domains of two, three, and four monolayers.

Role of annealing temperatures on structure polymorphism, linear and nonlinear optical properties of nanostructure lead dioxide thin films

NASA Astrophysics Data System (ADS)

Zeyada, H. M.; Makhlouf, M. M.

2016-04-01

The powder of as synthesized lead dioxide (PbO2) has polycrystalline structure β-PbO2 phase of tetragonal crystal system. It becomes nanocrystallites α-PbO2 phase with orthorhombic crystal system upon thermal deposition to form thin films. Annealing temperatures increase nanocrystallites size from 28 to 46 nm. The optical properties of α-PbO2 phase were calculated from absolute values of transmittance and reflectance at nearly normal incidence of light by spectrophotometer measurements. The refractive and extinction indices were determined and showed a response to annealing temperatures. The absorption coefficient of α-PbO2 films is >106 cm-1 in UV region of spectra. Analysis of the absorption coefficient spectra near optical edge showed indirect allowed transition. Annealing temperature decreases the value of indirect energy gap for α-PbO2 films. The dispersion parameters such as single oscillator energy, dispersion energy, dielectric constant at high frequency and lattice dielectric constant were calculated and its variations with annealing temperatures are reported. The nonlinear refractive index (n2), third-order nonlinear susceptibility (χ(3)) and nonlinear absorption coefficient (βc) were determined. It was found that χ(3), n2 and β increase with increasing photon energy and decrease with increasing annealing temperature. The pristine film of α-PbO2 has higher values of nonlinear optical constants than for annealed films; therefore it is suitable for applications in manufacturing nonlinear optical devices.

Fast radiative transfer models for retrieval of cloud properties in the back-scattering region: application to DSCOVR-EPIC sensor

NASA Astrophysics Data System (ADS)

Molina Garcia, Victor; Sasi, Sruthy; Efremenko, Dmitry; Doicu, Adrian; Loyola, Diego

2017-04-01

In this work, the requirements for the retrieval of cloud properties in the back-scattering region are described, and their application to the measurements taken by the Earth Polychromatic Imaging Camera (EPIC) on board the Deep Space Climate Observatory (DSCOVR) is shown. Various radiative transfer models and their linearizations are implemented, and their advantages and issues are analyzed. As radiative transfer calculations in the back-scattering region are computationally time-consuming, several acceleration techniques are also studied. The radiative transfer models analyzed include the exact Discrete Ordinate method with Matrix Exponential (DOME), the Matrix Operator method with Matrix Exponential (MOME), and the approximate asymptotic and equivalent Lambertian cloud models. To reduce the computational cost of the line-by-line (LBL) calculations, the k-distribution method, the Principal Component Analysis (PCA) and a combination of the k-distribution method plus PCA are used. The linearized radiative transfer models for retrieval of cloud properties include the Linearized Discrete Ordinate method with Matrix Exponential (LDOME), the Linearized Matrix Operator method with Matrix Exponential (LMOME) and the Forward-Adjoint Discrete Ordinate method with Matrix Exponential (FADOME). These models were applied to the EPIC oxygen-A band absorption channel at 764 nm. It is shown that the approximate asymptotic and equivalent Lambertian cloud models give inaccurate results, so an offline processor for the retrieval of cloud properties in the back-scattering region requires the use of exact models such as DOME and MOME, which behave similarly. The combination of the k-distribution method plus PCA presents similar accuracy to the LBL calculations, but it is up to 360 times faster, and the relative errors for the computed radiances are less than 1.5% compared to the results when the exact phase function is used. Finally, the linearized models studied show similar behavior, with relative errors less than 1% for the radiance derivatives, but FADOME is 2 times faster than LDOME and 2.5 times faster than LMOME.

Two-photon absorption in arsenic sulfide glasses

NASA Astrophysics Data System (ADS)

Chunaev, D. S.; Snopatin, G. E.; Plotnichenko, V. G.; Karasik, A. Ya.

2016-10-01

The two-photon absorption coefficient of 1047-{\\text{nm}} light in {\\text{As}}35{\\text{S}}65 chalcogenide glass has been measured. CW probe radiation has been used to observe the linear absorption in glass induced by two-photon excitation. The induced absorption lifetime was found to be ∼ 2 {\\text{ms}}.

Thermophysics Characterization of Multiply Ionized Air Plasma Absorption of Laser Radiation

NASA Technical Reports Server (NTRS)

Wang, Ten-See; Rhodes, Robert; Turner, Jim (Technical Monitor)

2002-01-01

The impact of multiple ionization of air plasma on the inverse Bremsstrahlung absorption of laser radiation is investigated for air breathing laser propulsion. Thermochemical properties of multiply ionized air plasma species are computed for temperatures up to 200,000 deg K, using hydrogenic approximation of the electronic partition function; And those for neutral air molecules are also updated for temperatures up to 50,000 deg K, using available literature data. Three formulas for absorption are calculated and a general formula is recommended for multiple ionization absorption calculation. The plasma composition required for absorption calculation is obtained by increasing the degree of ionization sequentially, up to quadruple ionization, with a series of thermal equilibrium computations. The calculated second ionization absorption coefficient agrees reasonably well with that of available data. The importance of multiple ionization modeling is demonstrated with the finding that area under the quadruple ionization curve of absorption is found to be twice that of single ionization. The effort of this work is beneficial to the computational plasma aerodynamics modeling of laser lightcraft performance.

Power and polarization dependences of ultra-narrow electromagnetically induced absorption (EIA) spectra of 85 Rb atoms in degenerate two-level system

NASA Astrophysics Data System (ADS)

Qureshi, Muhammad Mohsin; Rehman, Hafeez Ur; Noh, Heung-Ryoul; Kim, Jin-Tae

2016-05-01

We have investigated ultra-narrow EIA spectral features with respect to variations of polarizations and powers of pump laser beam in a degenerate two-level system of the transition of 85 Rb D2 transition line. Polarizations of the probe laser beam in two separate experiments were fixed at right circular and horizontal linear polarizations, respectively while the polarizations of the pump lasers were varied from initial polarizations same as the probe laser beams to orthogonal to probe polarizations. One homemade laser combined with AOMs was used to the pump and probe laser beams instead of two different lasers to overcome broad linewidths of the homemade lasers. Theoretically, probe absorption coefficients have been calculated from optical Bloch equations of the degenerate two level system prepared by a pump laser beam. In the case of the circular polarization, EIA signal was obtained as expected theoretically although both pump and probe beams have same polarization. The EIA signal become smaller as power increases and polarizations of the pump and probe beams were same. When the polarization of the pump beam was linear polarization, maximum EIA signal was obtained theoretically and experimentally. Experimental EIA spectral shapes with respect to variations of the pump beam polarization shows similar trends as the theoretical results.

Inhibition of linear absorption in opaque materials using phase-locked harmonic generation.

PubMed

Centini, Marco; Roppo, Vito; Fazio, Eugenio; Pettazzi, Federico; Sibilia, Concita; Haus, Joseph W; Foreman, John V; Akozbek, Neset; Bloemer, Mark J; Scalora, Michael

2008-09-12

We theoretically predict and experimentally demonstrate inhibition of linear absorption for phase and group velocity mismatched second- and third-harmonic generation in strongly absorbing materials, GaAs, in particular, at frequencies above the absorption edge. A 100-fs pump pulse tuned to 1300 nm generates 650 and 435 nm second- and third-harmonic pulses that propagate across a 450-microm-thick GaAs substrate without being absorbed. We attribute this to a phase-locking mechanism that causes the pump to trap the harmonics and to impress on them its dispersive properties.

Spectroscopic determination of leaf biochemistry using band-depth analysis of absorption features and stepwise multiple linear regression

USGS Publications Warehouse

Kokaly, R.F.; Clark, R.N.

1999-01-01

We develop a new method for estimating the biochemistry of plant material using spectroscopy. Normalized band depths calculated from the continuum-removed reflectance spectra of dried and ground leaves were used to estimate their concentrations of nitrogen, lignin, and cellulose. Stepwise multiple linear regression was used to select wavelengths in the broad absorption features centered at 1.73 ??m, 2.10 ??m, and 2.30 ??m that were highly correlated with the chemistry of samples from eastern U.S. forests. Band depths of absorption features at these wavelengths were found to also be highly correlated with the chemistry of four other sites. A subset of data from the eastern U.S. forest sites was used to derive linear equations that were applied to the remaining data to successfully estimate their nitrogen, lignin, and cellulose concentrations. Correlations were highest for nitrogen (R2 from 0.75 to 0.94). The consistent results indicate the possibility of establishing a single equation capable of estimating the chemical concentrations in a wide variety of species from the reflectance spectra of dried leaves. The extension of this method to remote sensing was investigated. The effects of leaf water content, sensor signal-to-noise and bandpass, atmospheric effects, and background soil exposure were examined. Leaf water was found to be the greatest challenge to extending this empirical method to the analysis of fresh whole leaves and complete vegetation canopies. The influence of leaf water on reflectance spectra must be removed to within 10%. Other effects were reduced by continuum removal and normalization of band depths. If the effects of leaf water can be compensated for, it might be possible to extend this method to remote sensing data acquired by imaging spectrometers to give estimates of nitrogen, lignin, and cellulose concentrations over large areas for use in ecosystem studies.We develop a new method for estimating the biochemistry of plant material using spectroscopy. Normalized band depths calculated from the continuum-removed reflectance spectra of dried and ground leaves were used to estimate their concentrations of nitrogen, lignin, and cellulose. Stepwise multiple linear regression was used to select wavelengths in the broad absorption features centered at 1.73 ??m, 2.10 ??m, and 2.301 ??m that were highly correlated with the chemistry of samples from eastern U.S. forests. Band depths of absorption features at these wavelengths were found to also be highly correlated with the chemistry of four other sites. A subset of data from the eastern U.S. forest sites was used to derive linear equations that were applied to the remaining data to successfully estimate their nitrogen, lignin, and cellulose concentrations. Correlations were highest for nitrogen (R2 from 0.75 to 0.94). The consistent results indicate the possibility of establishing a single equation capable of estimating the chemical concentrations in a wide variety of species from the reflectance spectra of dried leaves. The extension of this method to remote sensing was investigated. The effects of leaf water content, sensor signal-to-noise and bandpass, atmospheric effects, and background soil exposure were examined. Leaf water was found to be the greatest challenge to extending this empirical method to the analysis of fresh whole leaves and complete vegetation canopies. The influence of leaf water on reflectance spectra must be removed to within 10%. Other effects were reduced by continuum removal and normalization of band depths. If the effects of leaf water can be compensated for, it might be possible to extend this method to remote sensing data acquired by imaging spectrometers to give estimates of nitrogen, lignin, and cellulose concentrations over large areas for use in ecosystem studies.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reppert, Mike; Kell, Adam; Pruitt, Thomas

The vibrational spectral density is an important physical parameter needed to describe both linear and non-linear spectra of multi-chromophore systems such as photosynthetic complexes. Low-temperature techniques such as hole burning (HB) and fluorescence line narrowing are commonly used to extract the spectral density for a given electronic transition from experimental data. We report here that the lineshape function formula reported by Hayes et al. [J. Phys. Chem. 98, 7337 (1994)] in the mean-phonon approximation and frequently applied to analyzing HB data contains inconsistencies in notation, leading to essentially incorrect expressions in cases of moderate and strong electron-phonon (el-ph) coupling strengths.more » A corrected lineshape function L(ω) is given that retains the computational and intuitive advantages of the expression of Hayes et al. [J. Phys. Chem. 98, 7337 (1994)]. Although the corrected lineshape function could be used in modeling studies of various optical spectra, we suggest that it is better to calculate the lineshape function numerically, without introducing the mean-phonon approximation. New theoretical fits of the P870 and P960 absorption bands and frequency-dependent resonant HB spectra of Rb. sphaeroides and Rps. viridis reaction centers are provided as examples to demonstrate the importance of correct lineshape expressions. Comparison with the previously determined el-ph coupling parameters [Johnson et al., J. Phys. Chem. 94, 5849 (1990); Lyle et al., ibid. 97, 6924 (1993); Reddy et al., ibid. 97, 6934 (1993)] is also provided. The new fits lead to modified el-ph coupling strengths and different frequencies of the special pair marker mode, ω{sub sp}, for Rb. sphaeroides that could be used in the future for more advanced calculations of absorption and HB spectra obtained for various bacterial reaction centers.« less

Compact characterization of liquid absorption and emission spectra using linear variable filters integrated with a CMOS imaging camera.

PubMed

Wan, Yuhang; Carlson, John A; Kesler, Benjamin A; Peng, Wang; Su, Patrick; Al-Mulla, Saoud A; Lim, Sung Jun; Smith, Andrew M; Dallesasse, John M; Cunningham, Brian T

2016-07-08

A compact analysis platform for detecting liquid absorption and emission spectra using a set of optical linear variable filters atop a CMOS image sensor is presented. The working spectral range of the analysis platform can be extended without a reduction in spectral resolution by utilizing multiple linear variable filters with different wavelength ranges on the same CMOS sensor. With optical setup reconfiguration, its capability to measure both absorption and fluorescence emission is demonstrated. Quantitative detection of fluorescence emission down to 0.28 nM for quantum dot dispersions and 32 ng/mL for near-infrared dyes has been demonstrated on a single platform over a wide spectral range, as well as an absorption-based water quality test, showing the versatility of the system across liquid solutions for different emission and absorption bands. Comparison with a commercially available portable spectrometer and an optical spectrum analyzer shows our system has an improved signal-to-noise ratio and acceptable spectral resolution for discrimination of emission spectra, and characterization of colored liquid's absorption characteristics generated by common biomolecular assays. This simple, compact, and versatile analysis platform demonstrates a path towards an integrated optical device that can be utilized for a wide variety of applications in point-of-use testing and point-of-care diagnostics.

Residual stress dependant anisotropic band gap of various (hkl) oriented BaI{sub 2} films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumar, Pradeep; Gulia, Vikash; Vedeshwar, Agnikumar G., E-mail: agni@physics.du.ac.in, E-mail: agvedeshwar@gmail.com

2013-11-21

The thermally evaporated layer structured BaI{sub 2} grows in various completely preferred (hkl) film orientations with different growth parameters like film thickness, deposition rate, substrate temperature, etc. which were characterized by structural, morphological, and optical absorption measurements. Structural analysis reveals the strain in the films and the optical absorption shows a direct type band gap. The varying band gaps of these films were found to scale linearly with their strain. The elastic moduli and other constants were also calculated using Density Functional Theory (DFT) formalism implemented in WIEN2K code for converting the strain into residual stress. Films of different sixmore » (hkl) orientations show stress free anisotropic band gaps (2.48–3.43 eV) and both positive and negative pressure coefficients. The negative and positive pressure coefficients of band gap are attributed to the strain in I-I (or Ba-Ba or both) and Ba-I distances along [hkl], respectively. The calculated band gaps are also compared with those experimentally determined. The average pressure coefficient of band gap of all six orientations (−0.071 eV/GPa) found to be significantly higher than that calculated (−0.047 eV/GPa) by volumetric pressure dependence. Various these issues have been discussed with consistent arguments. The electron effective mass m{sub e}{sup *}=0.66m{sub 0} and the hole effective mass m{sub h}{sup *}=0.53m{sub 0} have been determined from the calculated band structure.« less

Experimental and theoretical study of p-nitroacetanilide

NASA Astrophysics Data System (ADS)

Gnanasambandan, T.; Gunasekaran, S.; Seshadri, S.

2014-01-01

The spectroscopic properties of the p-nitroacetanilide (PNA) were examined by FT-IR, FT-Raman and UV-Vis techniques. FT-IR and FT-Raman spectra in solid state were observed in the region 4000-400 cm-1 and 3500-100 cm-1, respectively. The UV-Vis absorption spectrum of the compound that dissolved in ethanol was recorded in the range of 200-400 nm. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP methods with the 6-31G(d,p) and 6-311+G(d,p) basis sets. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear optical (NLO) properties such as electric dipole moment and first hyperpolarizability have been computed using B3LYP quantum chemical calculation.

DFT computational analysis of piracetam.

PubMed

Rajesh, P; Gunasekaran, S; Seshadri, S; Gnanasambandan, T

2014-11-11

Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals. Copyright © 2014 Elsevier B.V. All rights reserved.

Linear attenuation coefficients of tissues from 1 keV to 150 keV

NASA Astrophysics Data System (ADS)

Böke, Aysun

2014-09-01

The linear attenuation coefficients and three interaction processes have been computed for liver, kidney, muscle, fat and for a range of x-ray energies from 1 keV to 150 keV. Molecular photoelectric absorption cross sections were calculated from atomic cross section data. Total coherent (Rayleigh) and incoherent (Compton) scattering cross sections were obtained by numerical integration over combinations of F2m(x) with the Thomson formula and Sm(x) with the Klein-Nishina formula, respectively. For the coherent (Rayleigh) scattering cross section calculations, molecular form factors were obtained from recent experimental data in the literature for values of x<1 Å-1 and from the relativistic modified atomic form factors for values of x≥1 Å-1. With the inclusion of molecular interference effects in the coherent (Rayleigh) scattering, more accurate knowledge of the scatter from these tissues will be provided. The number of elements involved in tissue composition is 5 for liver, 47 for kidney, 44 for muscle and 3 for fat. The results are compared with previously published experimental and theoretical linear attenuation coefficients. In general, good agreement is obtained. The molecular form factors and scattering functions and cross sections are incorporated into a Monte Carlo program. The energy distributions of x-ray photons scattered from tissues have been simulated and the results are presented.

The p+ 6He interaction from Ec.m.=0.5 to 25 MeV

NASA Astrophysics Data System (ADS)

Mackintosh, R. S.

2004-09-01

The p- 6He potential has been determined by inverting the S-matrix, calculated from single-channel RGM without absorption, over the energy range Ec.m.=0.5,1.0,…,25 MeV. Energy-dependent IP inversion was used, but with energy-independent spin-orbit terms. A potential with odd- and even-parity components reproduces Slj( E) from l=0 to l=4 over the whole energy range. The central components of the potential have a smooth, predominantly linear, energy dependence that is consistent with global phenomenology. We compare the similar neutron- 6Li (IAS) interaction. Various features in the potentials deserve explanation. The procedure employed here could extract dynamic polarization potentials for the p- 6He interaction from Slj( E) from multichannel RGM calculations, should these become available.

Acousto-exciton interaction in a gas of 2D indirect dipolar excitons in the presence of disorder

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kovalev, V. M.; Chaplik, A. V., E-mail: chaplik@isp.nsc.ru

2016-03-15

A theory for the linear and quadratic responses of a 2D gas of indirect dipolar excitons to an external surface acoustic wave perturbation in the presence of a static random potential is considered. The theory is constructed both for high temperatures, definitely greater than the exciton gas condensation temperature, and at zero temperature by taking into account the Bose–Einstein condensation effects. The particle Green functions, the density–density correlation function, and the quadratic response function are calculated by the “cross” diagram technique. The results obtained are used to calculate the absorption of Rayleigh surface waves and the acoustic exciton gas dragmore » by a Rayleigh wave. The damping of Bogoliubov excitations in an exciton condensate due to theirs scattering by a random potential has also been determined.« less

Spectrophotometric determination of protein concentration.

PubMed

Grimsley, Gerald R; Pace, C Nick

2004-11-01

The concentration of a purified protein in solution is most conveniently and accurately measured using absorbance spectroscopy. The absorbance, A, is a linear function of the molar concentration, C, according to the Beer-Lambert law: A = epsilon x l x c, where e is the molar absorption coefficient and l is the cell path length. This unit provides protocols for calculation of epsilon for a folded or unfolded protein, making use of the average epsilon values for the three contributing chromophores in proteins (the side chains of Trp, Tyr, and Cys). A basic protocol describes how to measure the concentration of a protein using the calculated epsilon and the Beer-Lambert law. A sensitive method is provided for measuring the concentration of proteins that contain few if any tryptophan or tyrosine residues, and a simple method is provided for estimating total protein concentration in crude extracts.

Coupled-cluster and density functional theory studies of the electronic 0-0 transitions of the DNA bases.

PubMed

Ovchinnikov, Vasily A; Sundholm, Dage

2014-04-21

The 0-0 transitions of the electronic excitation spectra of the lowest tautomers of the four nucleotide (DNA) bases have been studied using linear-response approximate coupled-cluster singles and doubles (CC2) calculations. Excitation energies have also been calculated at the linear-response time-dependent density functional theory (TDDFT) level using the B3LYP functional. Large basis sets have been employed for ensuring that the obtained excitation energies are close to the basis-set limit. Zero-point vibrational energy corrections have been calculated at the B3LYP and CC2 levels for the ground and excited states rendering direct comparisons with high-precision spectroscopy measurements feasible. The obtained excitation energies for the 0-0 transitions of the first excited states of guanine tautomers are in good agreement with experimental values confirming the experimental assignment of the energetic order of the tautomers of the DNA bases. For the experimentally detected guanine tautomers, the first excited state corresponds to a π→π* transition, whereas for the tautomers of adenine, thymine, and the lowest tautomer of cytosine the transition to the first excited state has n →π* character. The calculations suggest that the 0-0 transitions of adenine, thymine, and cytosine are not observed in the absorption spectrum due to the weak oscillator strength of the formally symmetry-forbidden transitions, while 0-0 transitions of thymine have been detected in fluorescence excitation spectra.

Polarizability calculations on water, hydrogen, oxygen, and carbon dioxide

NASA Technical Reports Server (NTRS)

Nir, S.; Adams, S.; Rein, R.

1973-01-01

A semiclassical model of damped oscillators is used as a basis for the calculation of the dispersion of the refractive index, polarizability, and dielectric permeability in water, hydrogen, and oxygen in liquid and gaseous states, and in gaseous carbon dioxide. The absorption coefficient and the imaginary part of the refractive index are also calculated at corresponding wavelengths. A good agreement is obtained between the observed and calculated values of refractive indices, and between those of absorption coefficients in the region of absorption bands. The calculated values of oscillator strengths and damping factors are also discussed. The value of the polarizability of liquid water was about 2.8 times that of previous calculations.

Optimizing the ionization and energy absorption of laser-irradiated clusters

NASA Astrophysics Data System (ADS)

Kundu, M.; Bauer, D.

2008-03-01

It is known that rare-gas or metal clusters absorb incident laser energy very efficiently. However, due to the intricate dependencies on all the laser and cluster parameters, it is difficult to predict under which circumstances ionization and energy absorption are optimal. With the help of three-dimensional particle-in-cell simulations of xenon clusters (up to 17256 atoms), it is shown that for a given laser pulse energy and cluster, an optimum wavelength exists that corresponds to the approximate wavelength of the transient, linear Mie-resonance of the ionizing cluster at an early stage of negligible expansion. In a single ultrashort laser pulse, the linear resonance at this optimum wavelength yields much higher absorption efficiency than in the conventional, dual-pulse pump-probe setup of linear resonance during cluster expansion.

Ab-initio study of thermodynamic stability, thermoelectric and optical properties of perovskites ATiO3 (A=Pb, Sn)

NASA Astrophysics Data System (ADS)

Noor, N. A.; Mahmood, Q.; Rashid, Muhammad; Ul Haq, Bakhtiar; Laref, A.; Ahmad, S. A.

2018-07-01

The physical behavior of perovskites ATiO3 (A=Pb, Sn) has been explored by using density functional theory based full-potential linearized-augmented-plane-wave plus local-orbital (FP-LAPW+lo) method. The lattice parameters calculated from the optimized structures by using Murnaghan equation of state and Chapin's method have been found in good agreement with the available literature that ensures the reliability of the adopted methodology. Moreover, the optoelectronic and thermoelectric properties have been elaborated by using modified Becke-Johnson exchange potential. The optical behavior has been explored in terms the dielectric constants, refractive indices, absorption spectra and optical loss factors. The absorption spectra of these materials reveal a large absorption in the visible and low ultraviolet part of incident light. The thermoelectric properties of ATiO3 are explained in terms of electrical conductivities, thermal conductivities, power factors, and the specific heat capacities. The ATiO3family of pervoskites has been found to exhibit the bandgaps falling in the visible region of solar spectrum and show high values of thermal efficiency that make them potential multifunctional candidates for optoelectronic and energy harvesting applications.

Structural characterization of astaxanthin aggregates as revealed by analysis and simulation of optical spectra

NASA Astrophysics Data System (ADS)

Lu, Liping; Hu, Taoping; Xu, Zhigang

2017-10-01

Carotenoids can self-assemble in hydrated polar solvents to form J- or H-type aggregates, inducing dramatic changes in photophysical properties. Here, we measured absorption and emission spectra of astaxanthin in ethanol-water solution using ultraviolet-visible and fluorescence spectrometers. Two types of aggregates were distinguished in mixed solution at different water contents by absorption spectra. After addition of water, all probed samples immediately formed H-aggregates with maximum blue shift of 31 nm. In addition, J-aggregate was formed in 1:3 ethanol-water solution measured after an hour. Based on Frenkel exciton model, we calculated linear absorption and emission spectra of these aggregates to describe aggregate structures in solution. For astaxanthin, experimental results agreed well with the fitted spectra of H-aggregate models, which consisted of tightly packed stacks of individual molecules, including hexamers, trimers, and dimers. Transition moment of single astaxanthin in ethanol was obtained by Gaussian 09 program package to estimate the distance between molecules in aggregates. Intermolecular distance of astaxanthin aggregates ranges from 0.45 nm to 0.9 nm. Fluorescence analysis showed that between subbands, strong exciton coupling induced rapid relaxation of H-aggregates. This coupling generated larger Stokes shift than monomers and J-aggregates.

Intensity dependence narrowing of electromagnetically induced absorption in a Doppler-broadened medium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dimitrijevic, J.; Arsenovic, D.; Jelenkovic, B. M.

In this paper, we present a theoretical model for studying the interaction between linearly polarized laser light and near-degenerated Zeeman sublevels for a multiple V-type atomic system of {sup 2}S{sub 1/2}F{sub g}=2{yields}{sup 2}P{sub 3/2}F{sub e}=3 transition in {sup 87}Rb. We have calculated the laser absorption in a Hanle configuration, as well as the amplitudes and the widths of electromagnetically induced absorption (EIA) in the range of laser intensities from 0.01 to 40 mW/cm{sup 2}. Our results, showing nonvanishing EIA amplitude, a nonmonotonic increase of the EIA width for the increase of laser intensity, and pronounced shape differences of the Hanlemore » EIA curves at different laser intensities, are in good agreement with recent experimental results. We have found that the EIA behaves differently than the electromagnetically induced transparency (EIT) as a function of the laser intensity. Both the amplitude and width of the EIA have narrow maximums at 1 to 2 mW/cm{sup 2}. We have shown the strong influence of Doppler broadening of atomic transition on Hanle resonances and have suggested the explanation of it.« less

Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study

DOE PAGES

Sifain, Andrew E.; Tadesse, Loza F.; Bjorgaard, Josiah August; ...

2017-03-21

Conjugated energetic molecules (CEMs) are a class of explosives with high nitrogen content that posses both enhanced safety and energetic performance properties and are ideal for direct optical initiation. As isolated molecules, they absorb within the range of conventional lasers. Crystalline CEMs are used in practice, however, and their properties can differ due to intermolecular interaction. Herein, time-dependent density functional theory was used to investigate one-photon absorption (OPA) and two-photon absorption (TPA) of monomers and dimers obtained from experimentally determined crystal structures of CEMs. OPA scales linearly with the number of chromophore units, while TPA scales nonlinearly, where a moremore » than 3-fold enhancement in peak intensity, per chromophore unit, is calculated. Cooperative enhancement depends on electronic delocalization spanning both chromophore units. An increase in sensitivity to nonlinear laser initiation makes these materials suitable for practical use. This is the first study predicting a cooperative enhancement of the nonlinear optical response in energetic materials composed of relatively small molecules. Finally, the proposed model quantum chemistry is validated by comparison to crystal structure geometries and the optical absorption of these materials dissolved in solution.« less

Influence of the aggregate state on band structure and optical properties of C60 computed with different methods

NASA Astrophysics Data System (ADS)

Pal, Amrita; Arabnejad, Saeid; Yamashita, Koichi; Manzhos, Sergei

2018-05-01

C60 and C60 based molecules are efficient acceptors and electron transport layers for planar perovskite solar cells. While properties of these molecules are well studied by ab initio methods, those of solid C60, specifically its optical absorption properties, are not. We present a combined density functional theory-Density Functional Tight Binding (DFTB) study of the effect of solid state packing on the band structure and optical absorption of C60. The valence and conduction band edge energies of solid C60 differ on the order of 0.1 eV from single molecule frontier orbital energies. We show that calculations of optical properties using linear response time dependent-DFT(B) or the imaginary part of the dielectric constant (dipole approximation) can result in unrealistically large redshifts in the presence of intermolecular interactions compared to available experimental data. We show that optical spectra computed from the frequency-dependent real polarizability can better reproduce the effect of C60 aggregation on optical absorption, specifically with a generalized gradient approximation functional, and may be more suited to study effects of molecular aggregation.

Collisional Line Mixing in Parallel and Perpendicular Bands of Linear Molecules by a Non-Markovian Approach

NASA Astrophysics Data System (ADS)

Buldyreva, Jeanna

2013-06-01

Reliable modeling of radiative transfer in planetary atmospheres requires accounting for the collisional line mixing effects in the regions of closely spaced vibrotational lines as well as in the spectral wings. Because of too high CPU cost of calculations from ab initio potential energy surfaces (if available), the relaxation matrix describing the influence of collisions is usually built by dynamical scaling laws, such as Energy-Corrected Sudden law. Theoretical approaches currently used for calculation of absorption near the band center are based on the impact approximation (Markovian collisions without memory effects) and wings are modeled via introducing some empirical parameters [1,2]. Operating with the traditional non-symmetric metric in the Liouville space, these approaches need corrections of the ECS-modeled relaxation matrix elements ("relaxation times" and "renormalization procedure") in order to ensure the fundamental relations of detailed balance and sum rules.We present an extension to the infrared absorption case of the previously developed [3] for rototranslational Raman scattering spectra of linear molecules non-Markovian approach of ECS-type. Owing to the specific choice of symmetrized metric in the Liouville space, the relaxation matrix is corrected for initial bath-molecule correlations and satisfies non-Markovian sum rules and detailed balance. A few standard ECS parameters determined by fitting to experimental linewidths of the isotropic Q-branch enable i) retrieval of these isolated-line parameters for other spectroscopies (IR absorption and anisotropic Raman scattering); ii) reproducing of experimental intensities of these spectra. Besides including vibrational angular momenta in the IR bending shapes, Coriolis effects are also accounted for. The efficiency of the method is demonstrated on OCS-He and CO_2-CO_2 spectra up to 300 and 60 atm, respectively. F. Niro, C. Boulet, and J.-M. Hartmann, J. Quant. Spectrosc. Radiat. Transf. 88, 483 (2004). H. Tran, C. Boulet, S. Stefani, M. Snels, and G. Piccioni, J. Quant. Spectrosc. Radiat. Transf. 112, 925 (2011). J. Buldyreva and L. Bonamy, Phys. Rev. A 60, 370-376 (1999).

Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals

NASA Astrophysics Data System (ADS)

Vercamer, Vincent; Hunault, Myrtille O. J. Y.; Lelong, Gérald; Haverkort, Maurits W.; Calas, Georges; Arai, Yusuke; Hijiya, Hiroyuki; Paulatto, Lorenzo; Brouder, Christian; Arrio, Marie-Anne; Juhin, Amélie

2016-12-01

Advanced semiempirical calculations have been performed to compute simultaneously optical absorption and K pre-edge x-ray absorption spectra of Fe2 + in four distinct site symmetries found in minerals. The four symmetries, i.e., a distorted octahedron, a distorted tetrahedron, a square planar site, and a trigonal bipyramidal site, are representative of the Fe2 + sites found in crystals and glasses. A particular attention has been paid to the definition of the p -d hybridization Hamiltonian which occurs for noncentrosymmetric symmetries in order to account for electric dipole transitions. For the different sites under study, an excellent agreement between calculations and experiments was found for both optical and x-ray absorption spectra, in particular in terms of relative intensities and energy positions of electronic transitions. To our knowledge, these are the first calculations of optical absorption spectra on Fe2 + placed in such diverse site symmetries, including centrosymmetric sites. The proposed theoretical model should help to interpret the features of both the optical absorption and the K pre-edge absorption spectra of 3 d transition metal ions and to go beyond the usual fingerprint interpretation.

Theoretical calculations on the electron absorption spectra of selected Polycyclic Aromatic Hydrocarbons (PAH) and derivatives

NASA Technical Reports Server (NTRS)

Du, Ping

1993-01-01

As a theoretical component of the joint effort with the laboratory of Dr. Lou Allamandola to search for potential candidates for interstellar organic carbon compound that are responsible for the visible diffuse interstellar absorption bands (DIB's), quantum mechanical calculations were performed on the electron absorption spectra of selected polycyclic aromatic hydrocarbons (PAH) and derivatives. In the completed project, 15 different species of naphthalene, its hydrogen abstraction and addition derivatives, and corresponding cations and anions were studied. Using semiempirical quantum mechanical method INDO/S, the ground electronic state of each species was evaluated with restricted Hartree-Fock scheme and limited configuration interaction. The lowest energy spin state for each species was used for electron absorption calculations. Results indicate that these calculations are accurate enough to reproduce the spectra of naphthalene cation and anion observed in neon matrix. The spectral pattern of the hydrogen abstraction and addition derivatives predicted based on these results indicate that the electron configuration of the pi orbitals of these species is the dominant determinant. A combined list of 19 absorptions calculated from 4500 A to 10,400 A were compiled and suggested as potential candidates that are relevant for the DIB's absorptions. Continued studies on pyrene and derivatives revealed the ground state symmetries and multiplicities of its neutral, anionic, and cationic species. Spectral calculations show that the cation (B(sub 3g)-2) and the anion (A(sub u)-2) are more likely to have low energy absorptions in the regions between 10 kK and 20 kK, similar to naphthalene. These absorptions, together with those to be determined from the hydrogen abstraction and addition derivatives of pyrene, can be used to provide additional candidates and suggest experimental work in the search for interstellar compounds that are responsible for DIB's.

Dual Mechanism Nonlinear Response of Selected Metal Organic Chromophores

DTIC Science & Technology

2007-10-01

emission was observed due to the high quantum efficiency of the free ligand despite having a relatively low two photon cross section at this wavelength...nonlinear absorbing chromophores. .............................30 2-1 Beer’s Law relationships of linear absorption...optical processes; (4) structure-property relationships of nonlinear absorption as it relates to two photon absorption and reverse saturable absorption

Detection of Ozone and Nitric Oxide in Decomposition Products of Air-Insulated Switchgear Using Ultraviolet Differential Optical Absorption Spectroscopy (UV-DOAS).

PubMed

Li, Yalong; Zhang, Xiaoxing; Li, Xin; Cui, Zhaolun; Xiao, Hai

2018-01-01

Air-insulated switchgear cabinets play a role in the protection and control of the modern power grid, and partial discharge (PD) switchgear is a long-term process in the non-normal operation of one of the situations; thus, condition monitoring of the switchgear is important. The air-insulated switchgear during PD enables the decomposition of air components, namely, O 3 and NO. A set of experimental platforms was designed on the basis of the principle of ultraviolet differential optical absorption spectroscopy (UV-DOAS) to detect O 3 and NO concentrations in air-insulated switchgear. Differential absorption algorithm and wavelet transform were used to extract effective absorption spectra; a linear relationship between O 3 and NO concentrations and absorption spectrum data were established. O 3 detection linearity was up to 0.9992 and the detection limit was at 3.76 ppm. NO detection linearity was up to 0.9990 and the detection limit was at 0.64 ppm. Results indicate that detection platform is suitable for detecting trace O 3 and NO gases produced by PD of the air-insulated switchgear.

Single speckle SRS threshold as determined by electron trapping, collisions and speckle duration

NASA Astrophysics Data System (ADS)

Rose, Harvey; Daughton, William; Yin, Lin; Langdon, Bruce

2008-11-01

Speckle SRS intensity threshold has been shown to increase with spatial dimension, D, because both diffraction and trapped electron escape rate increase with D, though the net effect is to substantially decrease the threshold compared to 1D linear gain calculations. On the other hand, the apparent threshold appears to decrease with integration time in PIC simulations. We present an optimum nonlinearly resonant calculation of the SRS threshold, taking into account large fluctuations of the SRS seed reflectivity, R0. Such fluctuations, absent in 1D, are caused by a gap in the linear reflectivity gain spectrum which leads to an exponential probability distribution for R0. While the SRS threshold intensity is of course finite, these fluctuations lead to a decrease of apparent threshold with increasing speckle lifetime. L. Yin et al., Physics of Plasmas 15, 013109 (2008). D. S. Montgomery et al., 9, 2311(2002). Bruce Langdon et al., 38^th Anomalous Absorption Conference (2008). Harvey A. Rose, Physics of Plasmas 10, 1468 (2003). Harvey A. Rose and L. Yin, Physics of Plasmas 15, 042311 (2008)., Harvey A. Rose and David A. Russell, Phys. Plasma 8, 4784 (2001).

Triphenylamine-based fluorescent NLO phores with ICT characteristics: Solvatochromic and theoretical study

NASA Astrophysics Data System (ADS)

Katariya, Santosh B.; Patil, Dinesh; Rhyman, Lydia; Alswaidan, Ibrahim A.; Ramasami, Ponnadurai; Sekar, Nagaiyan

2017-12-01

The static first and second hyperpolarizability and their related properties were calculated for triphenylamine-based "push-pull" dyes using the B3LYP, CAM-B3LYP and BHHLYP functionals in conjunction with the 6-311+G(d,p) basis set. The electronic coupling for the electron transfer reaction of the dyes were calculated with the generalized Mulliken-Hush method. The results obtained were correlated with the polarizability parameter αCT , first hyperpolarizability parameter βCT, and the solvatochromic descriptor of 〈 γ〉 SD obtained by the solvatochromic method. The dyes studied show a high total first order hyperpolarizability (70-238 times) and second order hyperpolarizability (412-778 times) compared to urea. Among the three functionals, the CAM-B3LYP and BHHLYP functionals show hyperpolarizability values closer to experimental values. Experimental absorption and emission wavelengths measured for all the synthesized dyes are in good agreement with those predicted using the time-dependent density functional theory. The theoretical examination on non-linear optical properties was performed on the key parameters of polarizability and hyperpolarizability. A remarkable increase in non-linear optical response is observed on insertion of benzothiazole unit compared to benzimidazole unit.

Effects of Hydrostatic Pressure and Electric Field on the Electron-Related Optical Properties in GaAs Multiple Quantum Well.

PubMed

Ospina, D A; Mora-Ramos, M E; Duque, C A

2017-02-01

The properties of the electronic structure of a finite-barrier semiconductor multiple quantum well are investigated taking into account the effects of the application of a static electric field and hydrostatic pressure. With the information of the allowed quasi-stationary energy states, the coefficients of linear and nonlinear optical absorption and of the relative refractive index change associated to transitions between allowed subbands are calculated with the use of a two-level scheme for the density matrix equation of motion and the rotating wave approximation. It is noticed that the hydrostatic pressure enhances the amplitude of the nonlinear contribution to the optical response of the multiple quantum well, whilst the linear one becomes reduced. Besides, the calculated coefficients are blueshifted due to the increasing of the applied electric field, and shows systematically dependence upon the hydrostatic pressure. The comparison of these results with those related with the consideration of a stationary spectrum of states in the heterostructure-obtained by placing infinite confining barriers at a conveniently far distance-shows essential differences in the pressure-induced effects in the sense of resonant frequency shifting as well as in the variation of the amplitudes of the optical responses.

Full-wave and ray-based modeling of cross-beam energy transfer between laser beams with distributed phase plates and polarization smoothing

DOE PAGES

Follett, R. K.; Edgell, D. H.; Froula, D. H.; ...

2017-10-20

Radiation-hydrodynamic simulations of inertial confinement fusion (ICF) experiments rely on ray-based cross-beam energy transfer (CBET) models to calculate laser energy deposition. The ray-based models assume locally plane-wave laser beams and polarization averaged incoherence between laser speckles for beams with polarization smoothing. The impact of beam speckle and polarization smoothing on crossbeam energy transfer (CBET) are studied using the 3-D wave-based laser-plasma-interaction code LPSE. The results indicate that ray-based models under predict CBET when the assumption of spatially averaged longitudinal incoherence across the CBET interaction region is violated. A model for CBET between linearly-polarized speckled beams is presented that uses raymore » tracing to solve for the real speckle pattern of the unperturbed laser beams within the eikonal approximation and gives excellent agreement with the wavebased calculations. Lastly, OMEGA-scale 2-D LPSE calculations using ICF relevant plasma conditions suggest that the impact of beam speckle on laser absorption calculations in ICF implosions is small (< 1%).« less

Full-wave and ray-based modeling of cross-beam energy transfer between laser beams with distributed phase plates and polarization smoothing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Follett, R. K.; Edgell, D. H.; Froula, D. H.

Radiation-hydrodynamic simulations of inertial confinement fusion (ICF) experiments rely on ray-based cross-beam energy transfer (CBET) models to calculate laser energy deposition. The ray-based models assume locally plane-wave laser beams and polarization averaged incoherence between laser speckles for beams with polarization smoothing. The impact of beam speckle and polarization smoothing on crossbeam energy transfer (CBET) are studied using the 3-D wave-based laser-plasma-interaction code LPSE. The results indicate that ray-based models under predict CBET when the assumption of spatially averaged longitudinal incoherence across the CBET interaction region is violated. A model for CBET between linearly-polarized speckled beams is presented that uses raymore » tracing to solve for the real speckle pattern of the unperturbed laser beams within the eikonal approximation and gives excellent agreement with the wavebased calculations. Lastly, OMEGA-scale 2-D LPSE calculations using ICF relevant plasma conditions suggest that the impact of beam speckle on laser absorption calculations in ICF implosions is small (< 1%).« less

Absorption coefficients of silicon: A theoretical treatment

NASA Astrophysics Data System (ADS)

Tsai, Chin-Yi

2018-05-01

A theoretical model with explicit formulas for calculating the optical absorption and gain coefficients of silicon is presented. It incorporates direct and indirect interband transitions and considers the effects of occupied/unoccupied carrier states. The indirect interband transition is calculated from the second-order time-independent perturbation theory of quantum mechanics by incorporating all eight possible routes of absorption or emission of photons and phonons. Absorption coefficients of silicon are calculated from these formulas. The agreements and discrepancies among the calculated results, the Rajkanan-Singh-Shewchun (RSS) formula, and Green's data are investigated and discussed. For example, the RSS formula tends to overestimate the contributions of indirect transitions for cases with high photon energy. The results show that the state occupied/unoccupied effect is almost negligible for silicon absorption coefficients up to the onset of the optical gain condition where the energy separation of Quasi-Femi levels between electrons and holes is larger than the band-gap energy. The usefulness of using the physics-based formulas, rather than semi-empirical fitting ones, for absorption coefficients in theoretical studies of photovoltaic devices is also discussed.

Spectroscopic and structural investigation of 2,5-dicarboxy-1-methylpyridinium inner salt

NASA Astrophysics Data System (ADS)

Barczyński, P.; Komasa, A.; Katrusiak, A.; Dega-Szafran, Z.; Nowaczyk, Ł.; Ratajczak-Sitarz, M.; Szafran, M.

2014-03-01

The structure of 2,5-dicarboxy-1-methylpyridinium inner salt (1), has been studied by X-ray diffraction, B3LYP/6-311G(d,p) calculations, FTIR, Raman and NMR spectroscopy. The molecules are linked by short intermolecular and asymmetric Osbnd H⋯O hydrogen bonds of 2.486(2) Å between carboxyl and carboxylate groups of neighboring molecules into infinite chains. The hydrogen bonds in the molecules optimized by the B3LYP/6-311G(d,p) approach in trimer (2) and dimer (3) are slightly longer than in the crystal. The FTIR spectrum of the investigated inner salt is dominated by a broad and intense absorption in the 1500-800 cm-1 region attributed to the νas(OHO) and γ(OHO) vibrations of the strong hydrogen bond. In the Raman spectrum the broad absorption is absent. Linear correlations, δexp = a + b σcalc between the experimental 1H and 13C NMR chemical shifts (δexp) of the investigated inner salt in D2O and the calculated magnetic isotropic shielding constants (σcalc) for the optimized monomer (4a) solvated in water are reported. The pKa value for 1 of 2.31 ± 0.02 was determined by the potentiometric titration.

Electronically excited states of vitamin B12 and methylcobalamin: theoretical analysis of absorption, CD, and MCD data.

PubMed

Solheim, Harald; Kornobis, Karina; Ruud, Kenneth; Kozlowski, Pawel M

2011-02-03

Linear and quadratic response time-dependent density functional theory (TD-DFT) has been applied to investigate absorption (Abs), circular dichroism (CD), and magnetic CD (MCD) spectra of cyanocobalamin (CNCbl) and methylcobalamin (MeCbl). Although electronically excited states of both cobalamins have been probed by applying different experimental techniques, their exact nature remains poorly understood from an electronic structure point of view. Recent theoretical studies have revealed a lot of relevant information about their properties but also left some unresolved issues related to the nature of individual transitions. In this contribution, not only Abs but also CD and MCD spectra of both cobalamins were computed for direct comparison with experiment. The results were evaluated with respect to the choice of exchange-correlation functional, basis set, and the environment (gas phase or solvent) used in the calculation. Taking into account the complexity of the CNCbl and MeCbl systems, reliable agreement between theory and experiment was achieved based on calculations employing the BP86 functional, particularly for the low-energy α/β bands. This spectral range has been traditionally interpreted as a vibrational progression associated with a single electronic excitation, but according to the present analysis for both cobalamins, these bands are best interpreted as consisting of multiple electronic transitions.

Observation of high-spin mixed oxidation state of cobalt in ceramic Co3TeO6

NASA Astrophysics Data System (ADS)

Singh, Harishchandra; Ghosh, Haranath; Chandrasekhar Rao, T. V.; Sinha, A. K.; Rajput, Parasmani

2014-12-01

We report coexistence of high spin Co3+ and Co2+ in ceramic Co3TeO6 using X-ray Absorption Near Edge Structure (XANES), DC magnetization, and first principles ab-initio calculations. The main absorption line of cobalt Co K-edge XANES spectra, along with a linear combination fit, led us to estimate relative concentration of Co2+ and Co3+as 60:40. The pre edge feature of XANES spectrum shows crystal field splitting of ˜1.26 eV between eg and t2g states, suggesting a mixture of high spin states of both Co2+ and Co3+. Temperature dependent high field DC magnetization measurements reveal dominant antiferromagnetic order with two Neel temperatures (TN1 ˜ 29 K and TN2 ˜ 18 K), consistent with single crystal study. A larger effective magnetic moment is observed in comparison to that reported for single crystal (which contains only Co2+), supports our inference that Co3+ exists in high spin state. Furthermore, we show that both Co2+ and Co3+ being in high spin states constitute a favorable ground state through first principles ab-initio calculations, where Rietveld refined synchrotron X-ray diffraction data are used as input.

Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides

NASA Astrophysics Data System (ADS)

Banjac, Nebojša R.; Božić, Bojan Đ.; Mirković, Jelena M.; Vitnik, Vesna D.; Vitnik, Željko J.; Valentić, Nataša V.; Ušćumlić, Gordana S.

2017-02-01

A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.

Non linear optical investigations of silver nanoparticles synthesised by curcumin reduction

NASA Astrophysics Data System (ADS)

Dhanya, N. P.

2017-11-01

Metal nanoparticles have considerable applications in assorted fields like medicine, biology, photonics, metallurgy etc. Optical applications of Silver nanoparticles are of significant interest among researchers nowadays. In this paper, we report a single step chemical reduction of silver nanoparticles with Curcumin both as a reducing and stabilising agent at room temperature. Structural, plasmonic and non linear optical properties of the prepared nanoparticles are explored using Scanning Electron Microscope, Transmission Electron Microscope, UV absorption spectrometry, Spectroflurometry and Z scan. UV-Vis absorption studies affirm the Surface Plasmon Resonance (SPR) absorption and spectroflurometric studies announce the emission spectrum of the prepared silvernanoparticles at 520 nm. SEM and TEM images uphold the existence of uniform sized, spherical silvernanoparticles. Nonlinear optical studies are accomplished with the open aperture z scan technique in the nanosecond regime. The nonlinearity is in virtue of saturable absorption, two-photon absorption and excited state absorption. The marked nonlinearity and optical limiting of the Curcumin reduced silvernanoparticles enhances its photonic applications.

Thermodynamic derivatives of infrared absorptance

NASA Technical Reports Server (NTRS)

Broersma, S.; Walls, W. L.

1974-01-01

Calculation of the concentration, pressure, and temperature dependence of the spectral absorptance of a vibrational absorption band. A smooth thermodynamic dependence was found for wavelength intervals where the average absorptance is less than 0.65. Individual rotational lines, whose parameters are often well known, were used as bases in the calculation of medium resolution spectra. Two modes of calculation were combined: well-separated rotational lines plus interaction terms, or strongly overlapping lines that were represented by a compound line of similar shape plus corrections. The 1.9- and 6.3-micron bands of H2O and the 4.3-micron band of CO2 were examined in detail and compared with experiment.

First principles study on structural, electronic and optical properties of Ga1-xBxP ternary alloys (x = 0, 0.25, 0.5, 0.75 and 1)

NASA Astrophysics Data System (ADS)

Hoat, D. M.; Rivas Silva, J. F.; Méndez Blas, A.

2018-07-01

The structural, electronic and optical properties of GaP, BP binary compounds and their ternary alloys Ga1-xBxP (x = 0.25, 0.5 and 0.75) have been studied by full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT) as implemented in WIEN2k package. Local density approximation (LDA) and generalized gradient approximation (GGA) as proposed by Perdew-Burke-Ernzerhof (PBE), Wu-Cohen (WC) and PBE for solid (PBESol) were used for treatment of exchange-correlation effect in calculations. Additionally, the Tran-Blaha modified Becke-Johnson (mBJ) potential was also employed for electronic and optical calculations due to that it gives very accurate band gap of solids. As B concentration increases, the lattice constant reduces and the energy band gap firstly decreases for small composition x and then it shows increasing trend until pure BP. Our results show that the indirect-direct band gap transition can be reached from x = 0.33. The linear optical properties, such as reflectivity, absorption coefficient, refractive index and optical conductivity of binary compounds and ternary alloys were derived from their calculated complex dielectric function in wide energy range up to 30 eV, and the alloying effect on these properties was also analyzed in detail.

Calculations of a wideband metamaterial absorber using equivalent medium theory

NASA Astrophysics Data System (ADS)

Huang, Xiaojun; Yang, Helin; Wang, Danqi; Yu, Shengqing; Lou, Yanchao; Guo, Ling

2016-08-01

Metamaterial absorbers (MMAs) have drawn increasing attention in many areas due to the fact that they can achieve electromagnetic (EM) waves with unity absorptivity. We demonstrate the design, simulation, experiment and calculation of a wideband MMA based on a loaded double-square-loop (DSL) array of chip resisters. For a normal incidence EM wave, the simulated results show that the absorption of the full width at half maximum is about 9.1 GHz, and the relative bandwidth is 87.1%. Experimental results are in agreement with the simulations. More importantly, equivalent medium theory (EMT) is utilized to calculate the absorptions of the DSL MMA, and the calculated absorptions based on EMT agree with the simulated and measured results. The method based on EMT provides a new way to analysis the mechanism of MMAs.

Sound absorption of metallic sound absorbers fabricated via the selective laser melting process

NASA Astrophysics Data System (ADS)

Cheng, Li-Wei; Cheng, Chung-Wei; Chung, Kuo-Chun; Kam, Tai-Yan

2017-01-01

The sound absorption capability of metallic sound absorbers fabricated using the additive manufacturing (selective laser melting) method is investigated via both the experimental and theoretical approaches. The metallic sound absorption structures composed of periodic cubic cells were made of laser-melted Ti6Al4 V powder. The acoustic impedance equations with different frequency-independent and frequency-dependent end corrections factors are employed to calculate the theoretical sound absorption coefficients of the metallic sound absorption structures. The calculated sound absorption coefficients are in close agreement with the experimental results for the frequencies ranging from 2 to 13 kHz.

Photoactive high explosives: linear and nonlinear photochemistry of petrin tetrazine chloride.

PubMed

Greenfield, Margo T; McGrane, Shawn D; Bolme, Cindy A; Bjorgaard, Josiah A; Nelson, Tammie R; Tretiak, Sergei; Scharff, R Jason

2015-05-21

Pentaerythritol tetranitrate (PETN), a high explosive, initiates with traditional shock and thermal mechanisms. In this study, the tetrazine-substituted derivative of PETN, pentaerythritol trinitrate chlorotetrazine (PetrinTzCl), is being investigated for a photochemical initiation mechanism that could allow control over the chemistry contributing to decomposition leading to initiation. PetrinTzCl exhibits a photochemical quantum yield (QYPC) at 532 nm not evident with PETN. Using static spectroscopic methods, we observe energy absorption on the tetrazine (Tz) ring that results in photodissociation yielding N2, Cl-CN, and Petrin-CN as the major photoproducts. The QYPC was enhanced with increasing irradiation intensity. Experiment and theoretical calculations imply this excitation mechanism follows sequential photon absorption. Dynamic simulations demonstrate that the relaxation mechanism leading to the observed photochemistry in PetrinTzCl is due to vibrational excitation during internal conversion. PetrinTzCl's single photon stability and intensity dependence suggest this material could be stable in ambient lighting, yet possible to initiate with short-pulsed lasers.

X-ray absorption spectroscopy of LiBF 4 in propylene carbonate. A model lithium ion battery electrolyte

DOE PAGES

Smith, Jacob W.; Lam, Royce K.; Sheardy, Alex T.; ...

2014-08-20

Since their introduction into the commercial marketplace in 1991, lithium ion batteries have become increasingly ubiquitous in portable technology. Nevertheless, improvements to existing battery technology are necessary to expand their utility for larger-scale applications, such as electric vehicles. Advances may be realized from improvements to the liquid electrolyte; however, current understanding of the liquid structure and properties remains incomplete. X-ray absorption spectroscopy of solutions of LiBF 4 in propylene carbonate (PC), interpreted using first-principles electronic structure calculations within the eXcited electron and Core Hole (XCH) approximation, yields new insight into the solvation structure of the Li + ion in thismore » model electrolyte. By generating linear combinations of the computed spectra of Li +-associating and free PC molecules and comparing to the experimental spectrum, we find a Li +–solvent interaction number of 4.5. This result suggests that computational models of lithium ion battery electrolytes should move beyond tetrahedral coordination structures.« less

Radiative amplification of sound waves in the winds of O and B stars

NASA Technical Reports Server (NTRS)

Macgregor, K. B.; Hartmann, L.; Raymond, J. C.

1979-01-01

The velocity perturbation associated with an outwardly propagating sound wave in a radiation-driven stellar wind gives rise to a periodic Doppler shifting of absorption lines formed in the flow. A linearized theory applicable to optically thin waves is used to show that the resulting fluctuation in the absorption-line force can cause the wave amplitude to grow. Detailed calculations of the acceleration due to a large number of lines indicate that significant amplification can occur throughout the high-velocity portion of winds in which the dominant force-producing lines have appreciable optical depths. In the particular case of the wind of Zeta Pup (O4f), it is found that the e-folding distance for wave growth is considerably shorter than the scale lengths over which the physical properties of the flow vary. A qualitative estimate of the rate at which mechanical energy due to nonlinear waves can be dissipated suggests that this mechanism may be important in heating the supersonic portion of winds of early-type stars.

Internal transmission coefficient in charges carrier generation layer of graphene/Si based solar cell device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rosikhin, Ahmad, E-mail: a.rosikhin86@yahoo.co.id; Winata, Toto, E-mail: toto@fi.itb.ac.id

2016-04-19

Internal transmission profile in charges carrier generation layer of graphene/Si based solar cell has been explored theoretically. Photovoltaic device was constructed from graphene/Si heterojunction forming a multilayer stuck with Si as generation layer. The graphene/Si sheet was layered on ITO/glass wafer then coated by Al forming Ohmic contact with Si. Photon incident propagate from glass substrate to metal electrode and assumed that there is no transmission in Al layer. The wavelength range spectra used in this calculation was 200 – 1000 nm. It found that transmission intensity in the generation layer show non-linear behavior and partitioned by few areas which relatedmore » with excitation process. According to this information, it may to optimize the photons absorption to create more excitation process by inserting appropriate material to enhance optical properties in certain wavelength spectra because of the exciton generation is strongly influenced by photon absorption.« less

Compact characterization of liquid absorption and emission spectra using linear variable filters integrated with a CMOS imaging camera

PubMed Central

Wan, Yuhang; Carlson, John A.; Kesler, Benjamin A.; Peng, Wang; Su, Patrick; Al-Mulla, Saoud A.; Lim, Sung Jun; Smith, Andrew M.; Dallesasse, John M.; Cunningham, Brian T.

2016-01-01

A compact analysis platform for detecting liquid absorption and emission spectra using a set of optical linear variable filters atop a CMOS image sensor is presented. The working spectral range of the analysis platform can be extended without a reduction in spectral resolution by utilizing multiple linear variable filters with different wavelength ranges on the same CMOS sensor. With optical setup reconfiguration, its capability to measure both absorption and fluorescence emission is demonstrated. Quantitative detection of fluorescence emission down to 0.28 nM for quantum dot dispersions and 32 ng/mL for near-infrared dyes has been demonstrated on a single platform over a wide spectral range, as well as an absorption-based water quality test, showing the versatility of the system across liquid solutions for different emission and absorption bands. Comparison with a commercially available portable spectrometer and an optical spectrum analyzer shows our system has an improved signal-to-noise ratio and acceptable spectral resolution for discrimination of emission spectra, and characterization of colored liquid’s absorption characteristics generated by common biomolecular assays. This simple, compact, and versatile analysis platform demonstrates a path towards an integrated optical device that can be utilized for a wide variety of applications in point-of-use testing and point-of-care diagnostics. PMID:27389070

Compact characterization of liquid absorption and emission spectra using linear variable filters integrated with a CMOS imaging camera

NASA Astrophysics Data System (ADS)

Wan, Yuhang; Carlson, John A.; Kesler, Benjamin A.; Peng, Wang; Su, Patrick; Al-Mulla, Saoud A.; Lim, Sung Jun; Smith, Andrew M.; Dallesasse, John M.; Cunningham, Brian T.

2016-07-01

A compact analysis platform for detecting liquid absorption and emission spectra using a set of optical linear variable filters atop a CMOS image sensor is presented. The working spectral range of the analysis platform can be extended without a reduction in spectral resolution by utilizing multiple linear variable filters with different wavelength ranges on the same CMOS sensor. With optical setup reconfiguration, its capability to measure both absorption and fluorescence emission is demonstrated. Quantitative detection of fluorescence emission down to 0.28 nM for quantum dot dispersions and 32 ng/mL for near-infrared dyes has been demonstrated on a single platform over a wide spectral range, as well as an absorption-based water quality test, showing the versatility of the system across liquid solutions for different emission and absorption bands. Comparison with a commercially available portable spectrometer and an optical spectrum analyzer shows our system has an improved signal-to-noise ratio and acceptable spectral resolution for discrimination of emission spectra, and characterization of colored liquid’s absorption characteristics generated by common biomolecular assays. This simple, compact, and versatile analysis platform demonstrates a path towards an integrated optical device that can be utilized for a wide variety of applications in point-of-use testing and point-of-care diagnostics.

Evolution of diffraction and self-diffraction phenomena in thin films of Gelite Bloom/Hibiscus Sabdariffa

NASA Astrophysics Data System (ADS)

Cano-Lara, Miroslava; Severiano-Carrillo, Israel; Trejo-Durán, Mónica; Alvarado-Méndez, Edgar

2017-09-01

In this work, we present a study of non-linear optical response in thin films elaborated with Gelite Bloom and extract of Hibiscus Sabdariffa. Non-linear refraction and absorption effects were studied experimentally (Z-scan technique) and numerically, by considering the transmittance as non-linear absorption and refraction contribution. We observe large phase shifts to far field, and diffraction due to self-phase modulation of the sample. Diffraction and self-diffraction effects were observed as time function. The aim of studying non-linear optical properties in thin films is to eliminate thermal vortex effects that occur in liquids. This is desirable in applications such as non-linear phase contrast, optical limiting, optics switches, etc. Finally, we find good agreement between experimental and theoretical results.

Doping and tilting on optics in noncentrosymmetric multi-Weyl semimetals

NASA Astrophysics Data System (ADS)

Mukherjee, S. P.; Carbotte, J. P.

2018-01-01

We calculate the absorptive part of the ac optical conductivity of a multi-Weyl semimetal with winding number J in both the direction of the tilt σz z(Ω ) and perpendicular to it σx x(Ω ) as a function of photon energy Ω , tilt C, and chemical potential μ (doping). For zero tilt there is a discontinuous rise in the conductivity at twice the value of the chemical potential Ω =2 μ . Below 2 μ , both σx x(Ω ) and σz z(Ω ) are zero and above 2 μ they merge with their value at charge neutrality and display a linear in Ω dependence for J =1 while for J =2 , σx x(Ω ) remains linear but σz z(Ω ) is instead constant. For finite tilt the sharp jump at Ω =2 μ is lost and the onset of absorption starts instead from zero at a lower photon energy Ω =2 μ /(1 +C ) after which it acquires a quasilinear rise to merge with the undoped untilted interband background at Ω =2 μ /(1 -C ) for type I Weyl while for type II the undoped untilted background is never recovered. For noncentrosymmetric materials the energies of a pair of opposite chirality Weyl nodes become shifted by ±Q0 and this leads to two separate absorption edges corresponding to the effective chemical potential of each of the two nodes at 2 (μ +χ Q0) depending on chirality χ =± . We provide analytic expressions for the conductivity in this case which depend only on the ratio Q0/μ and tilt when plotted against Ω /μ . The signature of finite energy shift Q0 is more pronounced for σz z and J =2 than for the other cases.

Optical Kerr effect and two-photon absorption in monolayer black phosphorus

NASA Astrophysics Data System (ADS)

Margulis, Vl A.; Muryumin, E. E.; Gaiduk, E. A.

2018-05-01

A theoretical treatment of nonlinear refraction and two-photon absorption is presented for a novel two-dimensional material, monolayer black phosphorus (or phosphorene), irradiated by a normally incident and linearly polarized coherent laser beam of frequency ω. It is found that both the nonlinear refractive index n 2(ω) and the two-photon absorption coefficient α 2(ω) of phosphorene depend upon the polarization of the radiation field relative to phosphorene’s crystallographic axes. For the two principal polarization directions considered—viz, the armchair ({ \\mathcal A }{ \\mathcal C }) and zigzag ({ \\mathcal Z }{ \\mathcal Z }), the calculated values of n 2 and α 2 are distinguished by the order of their magnitude, with the n 2 and α 2 values being greater for the { \\mathcal A }{ \\mathcal C } direction. Furthermore, for almost all the incident photon energies below the fundamental absorption edge, except its neighborhood, the signs of n 2 as well as α 2 for the { \\mathcal A }{ \\mathcal C } and { \\mathcal Z }{ \\mathcal Z } polarization directions are opposed to each other. Also, for both the directions, the change of sign of n 2 is predicted to occur in the way between the two-photon absorption edge and the fundamental absorption edge, as well as in the near vicinity of the latter, where the Kerr nonlinearity has a pronounced resonant character and the magnitude of n 2 for the { \\mathcal A }{ \\mathcal C } and { \\mathcal Z }{ \\mathcal Z } polarization directions reaches its largest positive values of the order of 10‑9 and 10‑10 cm2 W‑1, respectively. The implications of the findings for practical all-optical switching applications are discussed.

Effects of axial magnetic field on the electronic and optical properties of boron nitride nanotube

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh

2011-07-01

The splitting of band structure and absorption spectrum, for boron nitride nanotubes (BNNTs) under axial magnetic field, is studied using the tight binding approximation. It is found that the band splitting ( ΔE) at the Γ point is linearly proportional to the magnetic field ( Φ/Φ0). Our results indicate that the splitting rate νii, of the two first bands nearest to the Fermi level, is a linear function of n -2 for all (n,0) zigzag BNNTs. By investigation of the dependence of band structure and absorption spectrum to the magnetic field, we found that absorption splitting is equal to band splitting and the splitting rate of band structure can be used to determine the splitting rate of the absorption spectrum.

Relationship between time-resolved and non-time-resolved Beer-Lambert law in turbid media.

PubMed

Nomura, Y; Hazeki, O; Tamura, M

1997-06-01

The time-resolved Beer-Lambert law proposed for oxygen monitoring using pulsed light was extended to the non-time-resolved case in a scattered medium such as living tissues with continuous illumination. The time-resolved Beer-Lambert law was valid for the phantom model and living tissues in the visible and near-infrared regions. The absolute concentration and oxygen saturation of haemoglobin in rat brain and thigh muscle could be determined. The temporal profile of rat brain was reproduced by Monte Carlo simulation. When the temporal profiles of rat brain under different oxygenation states were integrated with time, the absorbance difference was linearly related to changes in the absorption coefficient. When the simulated profiles were integrated, there was a linear relationship within the absorption coefficient which was predicted for fractional inspiratory oxygen concentration from 10 to 100% and, in the case beyond the range of the absorption coefficient, the deviation from linearity was slight. We concluded that an optical pathlength which is independent of changes in the absorption coefficient is a good approximation for near-infrared oxygen monitoring.

Highly polarization sensitive photodetectors based on quasi-1D titanium trisulfide (TiS3)

NASA Astrophysics Data System (ADS)

Liu, Sijie; Xiao, Wenbo; Zhong, Mianzeng; Pan, Longfei; Wang, Xiaoting; Deng, Hui-Xiong; Liu, Jian; Li, Jingbo; Wei, Zhongming

2018-05-01

Photodetectors with high polarization sensitivity are in great demand in advanced optical communication. Here, we demonstrate that photodetectors based on titanium trisulfide (TiS3) are extremely sensitive to polarized light (from visible to the infrared), due to its reduced in-plane structural symmetry. By density functional theory calculation, TiS3 has a direct bandgap of 1.13 eV. The highest photoresponsivity reaches 2500 A W-1. What is more, in-plane optical selection caused by strong anisotropy leads to the photoresponsivity ratio for different directions of polarization that can reach 4:1. The angle-dependent photocurrents of TiS3 clearly display strong linear dichroism. Moreover, the Raman peak at 370 cm-1 is also very sensitive to the polarization direction. The theoretical optical absorption of TiS3 is calculated by using the HSE06 hybrid functional method, in qualitative agreement with the observed experimental photoresponsivity.

Numerical Studies of Scattering Properties of Leaves and Leaf Moisture Influences on the Scattering at Microwave Wavelengths

NASA Technical Reports Server (NTRS)

Lin, Bing; Hu, Yongxiang; Sun, Wenbo; Min, Qilong

2008-01-01

This study uses 3-dimensional finite difference time domain method to accurately calculate single-scattering properties of randomly orientated leaves and evaluate the influences of vegetation water content (VWC) on these properties at 19 and 37 GHz frequencies. The studied leaves are assumed to be thin elliptic disks with two different sizes and have various VWC values. Although the leaf moisture produces considerable absorption during scattering processes, the effective efficiencies of extinction and scattering of leaves still near-linearly increase with VWC. Calculated asymmetry factors and phase functions indicate that there are significant amounts of scattering at large scattering angles in microwave wavelengths, which provides good opportunities for off-nadir microwave remote sensing of forests. This study lays a basic foundation in future quantifications of the relations between satellite measurements and physical properties of vegetation canopies.

Radiative transfer modelling inside thermal protection system using hybrid homogenization method for a backward Monte Carlo method coupled with Mie theory

NASA Astrophysics Data System (ADS)

Le Foll, S.; André, F.; Delmas, A.; Bouilly, J. M.; Aspa, Y.

2012-06-01

A backward Monte Carlo method for modelling the spectral directional emittance of fibrous media has been developed. It uses Mie theory to calculate the radiative properties of single fibres, modelled as infinite cylinders, and the complex refractive index is computed by a Drude-Lorenz model for the dielectric function. The absorption and scattering coefficient are homogenised over several fibres, but the scattering phase function of a single one is used to determine the scattering direction of energy inside the medium. Sensitivity analysis based on several Monte Carlo results has been performed to estimate coefficients for a Multi-Linear Model (MLM) specifically developed for inverse analysis of experimental data. This model concurs with the Monte Carlo method and is highly computationally efficient. In contrast, the surface emissivity model, which assumes an opaque medium, shows poor agreement with the reference Monte Carlo calculations.

Highly polarization sensitive photodetectors based on quasi-1D titanium trisulfide (TiS3).

PubMed

Liu, Sijie; Xiao, Wenbo; Zhong, Mianzeng; Pan, Longfei; Wang, Xiaoting; Deng, Hui-Xiong; Liu, Jian; Li, Jingbo; Wei, Zhongming

2018-05-04

Photodetectors with high polarization sensitivity are in great demand in advanced optical communication. Here, we demonstrate that photodetectors based on titanium trisulfide (TiS 3 ) are extremely sensitive to polarized light (from visible to the infrared), due to its reduced in-plane structural symmetry. By density functional theory calculation, TiS 3 has a direct bandgap of 1.13 eV. The highest photoresponsivity reaches 2500 A W -1 . What is more, in-plane optical selection caused by strong anisotropy leads to the photoresponsivity ratio for different directions of polarization that can reach 4:1. The angle-dependent photocurrents of TiS 3 clearly display strong linear dichroism. Moreover, the Raman peak at 370 cm -1 is also very sensitive to the polarization direction. The theoretical optical absorption of TiS 3 is calculated by using the HSE06 hybrid functional method, in qualitative agreement with the observed experimental photoresponsivity.

Measurements of photorefractive and absorptive gratings in GaAs:EL2 and their use in extracting material parameters

NASA Astrophysics Data System (ADS)

Rychnovsky, Steve; Gilbreath, G. C.; Zavriyev, A.

1996-10-01

Simultaneous measurements of the photorefractive and the absorptive grating gain components in GaAs:EL2 are made and are shown to display qualitative behavior consistent with linearized solutions of a two-carrier rate equation model. These two components, together with the linear absorption coefficient, permit determination of four independent material parameters, e.g., the ionized and the nonionized EL2 densities, the hole photoionization cross section ( sigma h), and the electro-optic coefficient (r41). Data obtained at optical wavelengths of 0.96 and 1.06 mu m indicate that sigma h and r41 are larger than published values. .

Effects of polarization and absorption on laser induced optical breakdown threshold for skin rejuvenation

NASA Astrophysics Data System (ADS)

Varghese, Babu; Bonito, Valentina; Turco, Simona; Verhagen, Rieko

2016-03-01

Laser induced optical breakdown (LIOB) is a non-linear absorption process leading to plasma formation at locations where the threshold irradiance for breakdown is surpassed. In this paper we experimentally demonstrate the influence of polarization and absorption on laser induced breakdown threshold in transparent, absorbing and scattering phantoms made from water suspensions of polystyrene microspheres. We demonstrate that radially polarized light yields a lower irradiance threshold for creating optical breakdown compared to linearly polarized light. We also demonstrate that the thermal initiation pathway used for generating seed electrons results in a lower irradiance threshold compared to multiphoton initiation pathway used for optical breakdown.

Hybrid simulations of solenoidal radio-frequency inductively coupled hydrogen discharges at low pressures

NASA Astrophysics Data System (ADS)

Yang, Wei; Li, Hong; Gao, Fei; Wang, You-Nian

2016-12-01

In this article, we have described a radio-frequency (RF) inductively coupled H2 plasma using a hybrid computational model, incorporating the Maxwell equations and the linear part of the electron Boltzmann equation into global model equations. This report focuses on the effects of RF frequency, gas pressure, and coil current on the spatial profiles of the induced electric field and plasma absorption power density. The plasma parameters, i.e., plasma density, electron temperature, density of negative ion, electronegativity, densities of neutral species, and dissociation degree of H2, as a function of absorption power, are evaluated at different gas pressures. The simulation results show that the utilization efficiency of the RF source characterized by the coupling efficiency of the RF electric field and power to the plasma can be significantly improved at the low RF frequency, gas pressure, and coil current, due to a low plasma density in these cases. The densities of vibrational states of H2 first rapidly increase with increasing absorption power and then tend to saturate. This is because the rapidly increased dissociation degree of H2 with increasing absorption power somewhat suppresses the increase of the vibrational states of H2, thus inhibiting the increase of the H-. The effects of absorption power on the utilization efficiency of the RF source and the production of the vibrational states of H2 should be considered when setting a value of the coil current. To validate the model simulations, the calculated electron density and temperature are compared with experimental measurements, and a reasonable agreement is achieved.

Variation in sensitivity, absorption and density of the central rod distribution with eccentricity.

PubMed

Tornow, R P; Stilling, R

1998-01-01

To assess the human rod photopigment distribution and sensitivity with high spatial resolution within the central +/-15 degrees and to compare the results of pigment absorption, sensitivity and rod density distribution (number of rods per square degree). Rod photopigment density distribution was measured with imaging densitometry using a modified Rodenstock scanning laser ophthalmoscope. Dark-adapted sensitivity profiles were measured with green stimuli (17' arc diameter, 1 degrees spacing) using a T ubingen manual perimeter. Sensitivity profiles were plotted on a linear scale and rod photopigment optical density distribution profiles were converted to absorption profiles of the rod photopigment layer. Both the absorption profile of the rod photopigment and the linear sensitivity profile for green stimuli show a minimum at the foveal center and increase steeply with eccentricity. The variation with eccentricity corresponds to the rod density distribution. Rod photopigment absorption profiles, retinal sensitivity profiles, and the rod density distribution are linearly related within the central +/-15 degrees. This is in agreement with theoretical considerations. Both methods, imaging retinal densitometry using a scanning laser ophthalmoscope and dark-adapted perimetry with small green stimuli, are useful for assessing the central rod distribution and sensitivity. However, at present, both methods have limitations. Suggestions for improving the reliability of both methods are given.

FT-IR, UV-vis, 1H and 13C NMR spectra and the equilibrium structure of organic dye molecule disperse red 1 acrylate: a combined experimental and theoretical analysis.

PubMed

Cinar, Mehmet; Coruh, Ali; Karabacak, Mehmet

2011-12-01

This study reports the characterization of disperse red 1 acrylate compound by spectral techniques and quantum chemical calculations. The spectroscopic properties were analyzed by FT-IR, UV-vis, (1)H NMR and (13)C NMR techniques. FT-IR spectrum in solid state was recorded in the region 4000-400 cm(-1). The UV-vis absorption spectrum of the compound that dissolved in methanol was recorded in the range of 200-800 nm. The (1)H and (13)C NMR spectra were recorded in CDCl(3) solution. The structural and spectroscopic data of the molecule in the ground state were calculated using density functional theory (DFT) employing B3LYP exchange correlation and the 6-311++G(d,p) basis set. The vibrational wavenumbers were calculated and scaled values were compared with experimental FT-IR spectrum. A satisfactory consistency between the experimental and theoretical spectra was obtained and it shows that the hybrid DFT method is very useful in predicting accurate vibrational structure, especially for high-frequency region. The complete assignments were performed on the basis of the experimental results and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. A study on the electronic properties were performed by timedependent DFT (TD-DFT) and CIS(D) approach. To investigate non linear optical properties, the electric dipole moment μ, polarizability α, anisotropy of polarizability Δα and molecular first hyperpolarizability β were computed. The linear polarizabilities and first hyperpolarizabilities of the studied molecule indicate that the compound can be a good candidate of nonlinear optical materials. Copyright © 2011 Elsevier B.V. All rights reserved.

Structural, molecular orbital and optical characterizations of solvatochromic mixed ligand copper(II) complex of 5,5-Dimethyl cyclohexanate 1,3-dione and N,N,N',N'N″-pentamethyldiethylenetriamine.

PubMed

Taha, A; Farag, A A M; Ammar, A H; Ahmed, H M

2014-03-25

In this work, a new solvatochromic mononuclear mixed ligand complex with the formula, Cu(DMCHD)(Me5dien)NO3 (where, DMCHD=5,5-Dimethyl cyclohexanate 1,3-dione and (Me5dien)=N,N,N',N'N″-pentamethyldiethylenetriamine was synthesized and characterized by analytical, spectral, magnetic, molar conductance, thermal gravimetric analysis (TGA), X-ray diffraction (XRD) and transmission electron microscope (TEM) measurements. The formation constant-value for copper (II)-DMCHD was found to be much lower than the expected for similar β-diketones, revealing monobasic unidentate nature of this ligand. The d-d absorption bands of the prepared complex exhibit a color changes in various solvent (solvatochromic). Specific and non-specific interactions of solvent molecules with the complex were investigated using Multi Parametric Linear Regression Analysis (MLRA). Structural parameters of the free ligands and their Cu (II) - complex were calculated on the basis of semi-empirical PM3 level and compared with the experimental data. The crystallite size and morphology of Cu(DMCHD)(Me5dien)NO3 were examined using XRD analysis and TEM, revealing that the complex is well crystalline and correspond to the monoclinic crystal structure. The lattice strain and mean crystallite size were estimated by Williamson-Hall (W-H) plot using X-ray diffraction data. The main important absorption parameters such as extinction molar coefficient, oscillator strength and electric dipole strength of the principal optical transitions in the UV-Vis region were calculated. The analysis of absorption coefficient near the fundamental absorption edge reveals that the optical band gaps are direct allowed transitions with values of 2.78 eV and 3.59 eV. The present copper (II) complex was screened for its antimicrobial activity against Staphylococcus Aureus and Bacillus Subtilis as Gram-positive bacteria, Escherichia Coli and Salmonella Typhimurium as Gram-negative bacteria and Candida Albicans as fungus strain. Copyright © 2013 Elsevier B.V. All rights reserved.

Insight into the structural, electronic, elastic and optical properties of the alkali hydride compounds, XH (X = Rb and Cs)

NASA Astrophysics Data System (ADS)

Jaradat, Raed; Abu-Jafar, Mohammed; Abdelraziq, Issam; Mousa, Ahmad; Ouahrani, Tarik; Khenata, Rabah

2018-04-01

The equilibrium structural parameters, electronic and optical properties of the alkali hydrides RbH and CsH compounds in rock-salt (RS) and cesium chloride (CsCl) structures have been studied using the full-potential linearized augmented plane-wave (FP-LAPW) method. Wu and Cohen generalized gradient approximation (WC-GGA) was used for the exchange-correlation potential to compute the equilibrium structural parameters, such as the lattice constant (a0), the bulk modulus (B) and bulk modulus first order pressure derivative (B'). In addition to the WC-GGA, the modified Becke Johnson (mBJ) scheme has been also used to overcome the underestimation of the band gap energies. RbH and CsH compounds are found to be semiconductors (wide energy-band gap) using the WC-GGA method, while they are insulators using the mBJ-GGA method. Elastic constants, mechanical and thermodynamic properties were obtained by using the IRelast package. RbH and CsH compounds at ambient pressure are mechanically stable in RS and CsCl structures; they satisfy the Born mechanical stability criteria. Elastic constants (Cij), bulk modulus (B), shear modulus (S) and Debye temperatures (θD) of RbH and CsH compounds decrease as the alkali radius increases. The RS structure of these compounds at ambient conditions is mechanically stronger than CsCl structure. RbH and CsH in RS and CsCl structures are suitable as dielectric compounds. The wide direct energy band gap for these compounds make them promising compounds for optoelectronic UV device applications. Both RbH and CsH have a wide absorption region, on the other hand RbH absorption is very huge compared to the CsH absorption, RbH is an excellent absorbent material, maximum absorption regions are located in the middle ultraviolet (MUV) region and far ultraviolet (FUV) region. The absorption coefficient α (w), imaginary part of the dielectric constant ɛ2(w) and the extinction coefficient k(w) vary in the same way. The present calculated results are in good agreement with the experimental data, indicating the high accuracy of the performed calculations and reliability of the obtained results.

Elastic properties and optical absorption studies of mixed alkali borogermanate glasses

NASA Astrophysics Data System (ADS)

Taqiullah, S. M.; Ahmmad, Shaik Kareem; Samee, M. A.; Rahman, Syed

2018-05-01

First time the mixed alkali effect (MAE) has been investigated in the glass system xNa2O-(30-x)Li2O-40B2O3- 30GeO2 (0≤x≤30 mol%) through density and optical absorption studies. The present glasses were prepared by melt quench technique. The density of the present glasses varies non-linearly exhibiting mixed alkali effect. Using the density data, the elastic moduli namely Young's modulus, bulk and shear modulus show strong linear dependence as a function of compositional parameter. From the absorption edge studies, the values of optical band gap energies for all transitions have been evaluated. It was established that the type of electronic transition in the present glass system is indirect allowed. The indirect optical band gap exhibit non-linear behavior with compositional parameter showing the mixed alkali effect.

Glucose absorption in acute peritoneal dialysis.

PubMed

Podel, J; Hodelin-Wetzel, R; Saha, D C; Burns, G

2000-04-01

During acute peritoneal dialysis (APD), it is known that glucose found in the dialysate solution contributes to the provision of significant calories. It has been well documented in continuous ambulatory peritoneal dialysis (CAPD) that glucose absorption occurs. In APD, however, it remains unclear how much glucose absorption actually does occur. Therefore, the purpose of this study was to determine whether it is appropriate to use the formula used to calculate glucose absorption in CAPD (Grodstein et al) among patients undergoing APD. Actual measurements of glucose absorption (Method I) were calculated in 9 patients undergoing APD treatment for >24 hours who were admitted to the intensive care unit. Glucose absorption using the Grodstein et al formula (Method II) was also determined and compared with the results of actual measurements. The data was then further analyzed based on the factors that influence glucose absorption, specifically dwell time and concentration. The mean total amount of glucose absorbed was 43% +/- 15%. However, when dwell time and concentration were further examined, significant differences were noted. Method I showed a cumulative increase over time. Method II showed that absorption was fixed. This suggests that with the variation in dwell time commonly seen in the acute care setting, the use of Method II may not be accurate. In each of the 2 methods, a significant difference in glucose absorption was noted when comparing the use of 1.5% and 4.25% dialysate concentrations. The established formula designed for CAPD should not be used for calculating glucose absorption in patients receiving APD because variation in dwell time and concentration should be taken into account. Because of the time constraints and staffing required to calculate each exchange individually, combined with the results of the study, we recommend the use of the percentage estimate of 40% to 50%.

Theoretical and spectroscopic studies of a tricyclic antidepressant, imipramine hydrochloride

NASA Astrophysics Data System (ADS)

Sagdinc, S. G.; Azkeskin, Caner; Eşme, A.

2018-06-01

Imipramine hydrochloride ([H-IMI]Cl), C19H24N2.HCl, is the prototypic tricyclic antidepressant (TCA) inhibitor of norepinephrine and serotonin neuronal reuptake. The molecular structure, molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, linear and non-linear optical (NLO) properties of [H-IMI]Cl have been investigated using the density functional theory (DFT) calculations with the B3LYP level at the 6‒311++G(d,p) basis set. The UV-Vis spectra for [H-IMI]Cl were experimentally studied in water and methanol. TD‒DFT calculations in water and methanol were employed to investigate the absorption wavelengths (λ), excitation energies (E), and oscillator strengths (f) for the UV-Vis analysis and the major contributions to the electronic transitions. From NBO analysis, the orbitals with the stabilization energy E(2) of 192.15 kcal/mol are π*(C5sbnd C18) as donor NBO and π*(C19sbnd C20) as acceptor NBO. The FT‒IR (4000‒400 cm-1) and FT‒Raman (3500-50 cm-1) spectra have been measured and analyzed. The assignment of bands observed vibrational spectra have been made by comparison of its calculated theoretical vibrational frequencies obtained using the DFT/B3LYP/6‒311++G(d,p) method. The detailed vibrational assignments were performed with the DFT calculation, and the potential energy distribution (PED) of [H-IMI]Cl was obtained by the Vibrational Energy Distribution Analysis 4 (VEDA4) program. The scaled frequencies resulted in good agreement with the observed spectral patterns.

Optical Absorption in Liquid Semiconductors

NASA Astrophysics Data System (ADS)

Bell, Florian Gene

An infrared absorption cell has been developed which is suitable for high temperature liquids which have absorptions in the range .1-10('3) cm('-1). The cell is constructed by clamping a gasket between two flat optical windows. This unique design allows the use of any optical windows chemically compatible with the liquid. The long -wavelength limit of the measurements is therefore limited only by the choice of the optical windows. The thickness of the cell can easily be set during assembly, and can be varied from 50 (mu)m to .5 cm. Measurements of the optical absorption edge were performed on the liquid alloy Se(,1-x)Tl(,x) for x = 0, .001, .002, .003, .005, .007, and .009, from the melting point up to 475(DEGREES)C. The absorption was found to be exponential in the photon energy over the experimental range from 0.3 eV to 1.2 eV. The absorption increased linearly with concentration according to the empirical relation (alpha)(,T)(h(nu)) = (alpha)(,1) + (alpha)(,2)x, and the absorption (alpha)(,1) was interpreted as the absorption in the absence of T1. (alpha)(,1) also agreed with the measured absorption in 100% Se at corresponding temperatures and energies. The excess absorption defined by (DELTA)(alpha) = (alpha)(,T)(h(nu))-(alpha)(,1) was interpreted as the absorption associated with Tl and was found to be thermally activated with an activation energy E(,t) = 0.5 eV. The exponential edge is explained as absorption on atoms immersed in strong electric fields surrounding ions. The strong fields give rise to an absorption tail similar to the Franz-Keldysh effect. A simple calculation is performed which is based on the Dow-Redfield theory of absorption in an electric field with excitonic effects included. The excess absorption at low photon energies is proportional to the square of the concentration of ions, which are proposed to exist in the liquid according to the relation C(,i) (PROPORTIONAL) x(' 1/2)(.)e('-E)t('/kT), which is the origin of the thermal activation and the proportionality to Tl concentration. The ionic model satisfactorily explains the observed concentration and temperature dependence of the absorption. It also provides for the first time, a universal explanation of the exponential edge in liquid semiconductors where charged defects are present, and provides a means of measuring the concentration of ions when the absorption can be calibrated.

Line by Line CO2 Absorption in the Atmosphere for Input Data to Calculate Global Warming, David C. Smith, DCS Lasers & Optics LLC, Old Saybrook CT 06475

NASA Astrophysics Data System (ADS)

Smith, D. C.

2012-12-01

Compter modeling of global climate change require an input (asssumption) of the forcing function for CO2 absorption. All codes use a long term forcing function of ~ 4 W/M2. (IPCC 2007 Summary for Policymakers. In:Climate Change 2007. The Physical Sciences Basis.Contributions of Working Group 1 to the Fourth Assessment Report of the IPCC, Cambridge U. Press N.Y.)..This is based on a band model of the CO2 rotational/vibrational absorption where a band of absorption averages over all the rotational levels of the vibration transition. (Ramananathan,V.,et al, J. of Geophysical Research,Vol 84 C8,p4949,Aug.1979).. The model takes into account the line width,the spacing between lines and identifies 10 CO2 bands.. This approach neglects the possibility that the peak absorption transitions in a band can "use up" all of the earths IR radiation at that wavelength and does not contribute to global warming no matter how much the CO2 is increased. The lines in the wings of a band increase their absorption as the CO2 is increased. However, the lines that are lost are the strong absorbers and those that are added are the weaker absorption lines. When a band begins to use up the IR then the net result of increasing the atmospheric CO2 is a decrease in the absorption change. This presentation calculates the absorption of each line individualy using the Behr's Law Approach. The dependence of the absorption and line width of each transition as a function of altitude is accounted for. The temperature dependence of the absorption with altitude is not and an evaluation of this error is given. For doubling CO2 from 320ppm to 640 ppm, the calculation gives a forcing function of 1.1 W/M2. The results show the importance of using individual lines to calculate the CO2 contribution to global warming, We can speculate on the imact and anticipate a computer code calculation of a factor of 4 less global warming than the published results.

Experimental and theoretical study of p-nitroacetanilide.

PubMed

Gnanasambandan, T; Gunasekaran, S; Seshadri, S

2014-01-03

The spectroscopic properties of the p-nitroacetanilide (PNA) were examined by FT-IR, FT-Raman and UV-Vis techniques. FT-IR and FT-Raman spectra in solid state were observed in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The UV-Vis absorption spectrum of the compound that dissolved in ethanol was recorded in the range of 200-400 nm. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP methods with the 6-31G(d,p) and 6-311+G(d,p) basis sets. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear optical (NLO) properties such as electric dipole moment and first hyperpolarizability have been computed using B3LYP quantum chemical calculation. Copyright © 2013 Elsevier B.V. All rights reserved.

Greenhouse Gas Concentration Data Recovery Algorithm for a Low Cost, Laser Heterodyne Radiometer

NASA Astrophysics Data System (ADS)

Miller, J. H.; Melroy, H.; Ott, L.; McLinden, M. L.; Holben, B. N.; Wilson, E. L.

2012-12-01

The goal of a coordinated effort between groups at GWU and NASA GSFC is the development of a low-cost, global, surface instrument network that continuously monitors three key carbon cycle gases in the atmospheric column: carbon dioxide (CO2), methane (CH4), carbon monoxide (CO), as well as oxygen (O2) for atmospheric pressure profiles. The network will implement a low-cost, miniaturized, laser heterodyne radiometer (mini-LHR) that has recently been developed at NASA Goddard Space Flight Center. This mini-LHR is designed to operate in tandem with the passive aerosol sensor currently used in AERONET (a well established network of more than 450 ground aerosol monitoring instruments worldwide), and could be rapidly deployed into this established global network. Laser heterodyne radiometry is a well-established technique for detecting weak signals that was adapted from radio receiver technology. Here, a weak light signal, that has undergone absorption by atmospheric components, is mixed with light from a distributed feedback (DFB) telecommunications laser on a single-mode optical fiber. The RF component of the signal is detected on a fast photoreceiver. Scanning the laser through an absorption feature in the infrared, results in a scanned heterodyne signal in the RF. Deconvolution of this signal through the retrieval algorithm allows for the extraction of altitude contributions to the column signal. The retrieval algorithm is based on a spectral simulation program, SpecSyn, developed at GWU for high-resolution infrared spectroscopies. Variations in pressure, temperature, composition, and refractive index through the atmosphere; that are all functions of latitude, longitude, time of day, altitude, etc.; are modeled using algorithms developed in the MODTRAN program developed in part by the US Air Force Research Laboratory. In these calculations the atmosphere is modeled as a series of spherically symmetric shells with boundaries specified at defined altitudes. Temperature, pressure, and species mixing ratios are defined at these boundaries. Between the boundaries, temperature is assumed to vary linearly with altitude while pressure (and thus gas density) vary exponentially. The observed spectrum at the LHR instrument will be the integration of the contributions along this light path. For any absorption measurement the signal at a particular spectral frequency is a linear combination of spectral line contributions from several species. For each species that might absorb in a spectral region, we have pre-calculated its contribution as a function of temperature and pressure. The integrated path absorption spectrum can then by calculated using the initial sun angle (from location, date, and time) and assumptions about pressure and temperature profiles from an atmospheric model. The modeled spectrum is iterated to match the experimental observation using standard multilinear regression techniques. In addition to the layer concentrations, the numerical technique also provides uncertainty estimates for these quantities as well as dependencies on assumptions inherent in the atmospheric models.

Greenhouse Gas Concentration Data Recovery Algorithm for a Low Cost, Laser Heterodyne Radiometer

NASA Technical Reports Server (NTRS)

Miller, J. Houston; Melroy, Hilary R.; Ott, Lesley E.; Mclinden, Matthew L.; Holben, Brent; Wilson, Emily L.

2012-01-01

The goal of a coordinated effort between groups at GWU and NASA GSFC is the development of a low-cost, global, surface instrument network that continuously monitors three key carbon cycle gases in the atmospheric column: carbon dioxide (CO2), methane (CH4), carbon monoxide (CO), as well as oxygen (O2) for atmospheric pressure profiles. The network will implement a low-cost, miniaturized, laser heterodyne radiometer (mini-LHR) that has recently been developed at NASA Goddard Space Flight Center. This mini-LHR is designed to operate in tandem with the passive aerosol sensor currently used in AERONET (a well established network of more than 450 ground aerosol monitoring instruments worldwide), and could be rapidly deployed into this established global network. Laser heterodyne radiometry is a well-established technique for detecting weak signals that was adapted from radio receiver technology. Here, a weak light signal, that has undergone absorption by atmospheric components, is mixed with light from a distributed feedback (DFB) telecommunications laser on a single-mode optical fiber. The RF component of the signal is detected on a fast photoreceiver. Scanning the laser through an absorption feature in the infrared, results in a scanned heterodyne signal io the RF. Deconvolution of this signal through the retrieval algorithm allows for the extraction of altitude contributions to the column signal. The retrieval algorithm is based on a spectral simulation program, SpecSyn, developed at GWU for high-resolution infrared spectroscopies. Variations io pressure, temperature, composition, and refractive index through the atmosphere; that are all functions of latitude, longitude, time of day, altitude, etc.; are modeled using algorithms developed in the MODTRAN program developed in part by the US Air Force Research Laboratory. In these calculations the atmosphere is modeled as a series of spherically symmetric shells with boundaries specified at defined altitudes. Temperature, pressure, and species mixing ratios are defined at these boundaries. Between the boundaries, temperature is assumed to vary linearly with altitude while pressure (and thus gas density) vary exponentially. The observed spectrum at the LHR instrument will be the integration of the contributions along this light path. For any absorption measurement the signal at a particular spectral frequency is a linear combination of spectral line contributions from several species. For each species that might absorb in a spectral region, we have pre-calculated its contribution as a function of temperature and pressure. The integrated path absorption spectrum can then by calculated using the initial sun angle (from location, date, and time) and assumptions about pressure and temperature profiles from an atmospheric model. The modeled spectrum is iterated to match the experimental observation using standard multilinear regression techniques. In addition to the layer concentrations, the numerical technique also provides uncertainty estimates for these quantities as well as dependencies on assumptions inherent in the atmospheric models.

Nonlinear Optical Fiber Arrays for Limiting Application

DTIC Science & Technology

2006-09-05

Absorption [ RSA ], Two-Photon Absorption [TPA] and Excited State Absorption [ESA] or Nonlinear Scattering properties [NS] (e.g. carbon black suspension...practical implementation: I. "Saturation Effect and Dynamic Range" - In general, RSA materials have low switching threshold (<<pJ), but are (linearly...transition between the molecular levels involved, RSA materials can be easily ’bleached’, i.e. the absorption electronic state is depopulated by the laser. TPA

A Numerical Testbed for Remote Sensing of Aerosols, and its Demonstration for Evaluating Retrieval Synergy from a Geostationary Satellite Constellation of GEO-CAPE and GOES-R

NASA Technical Reports Server (NTRS)

Wang, Jun; Xu, Xiaoguang; Ding, Shouguo; Zeng, Jing; Spurr, Robert; Liu, Xiong; Chance, Kelly; Mishchenko, Michael I.

2014-01-01

We present a numerical testbed for remote sensing of aerosols, together with a demonstration for evaluating retrieval synergy from a geostationary satellite constellation. The testbed combines inverse (optimal-estimation) software with a forward model containing linearized code for computing particle scattering (for both spherical and non-spherical particles), a kernel-based (land and ocean) surface bi-directional reflectance facility, and a linearized radiative transfer model for polarized radiance. Calculation of gas absorption spectra uses the HITRAN (HIgh-resolution TRANsmission molecular absorption) database of spectroscopic line parameters and other trace species cross-sections. The outputs of the testbed include not only the Stokes 4-vector elements and their sensitivities (Jacobians) with respect to the aerosol single scattering and physical parameters (such as size and shape parameters, refractive index, and plume height), but also DFS (Degree of Freedom for Signal) values for retrieval of these parameters. This testbed can be used as a tool to provide an objective assessment of aerosol information content that can be retrieved for any constellation of (planned or real) satellite sensors and for any combination of algorithm design factors (in terms of wavelengths, viewing angles, radiance and/or polarization to be measured or used). We summarize the components of the testbed, including the derivation and validation of analytical formulae for Jacobian calculations. Benchmark calculations from the forward model are documented. In the context of NASA's Decadal Survey Mission GEOCAPE (GEOstationary Coastal and Air Pollution Events), we demonstrate the use of the testbed to conduct a feasibility study of using polarization measurements in and around the O2 A band for the retrieval of aerosol height information from space, as well as an to assess potential improvement in the retrieval of aerosol fine and coarse mode aerosol optical depth (AOD) through the synergic use of two future geostationary satellites, GOES-R (Geostationary Operational Environmental Satellite R-series) and TEMPO (Tropospheric Emissions: Monitoring of Pollution). Strong synergy between GEOS-R and TEMPO are found especially in their characterization of surface bi-directional reflectance, and thereby, can potentially improve the AOD retrieval to the accuracy required by GEO-CAPE.

A plant canopy light absorption model with application to wheat

NASA Technical Reports Server (NTRS)

Chance, J. E.; Lemaster, E. W.

1977-01-01

From the light absorption model the absorption of light in the photosynthetically active region of the spectrum was calculated for a Penjamo wheat crop for several situations including: (1) the percent absorption of the incident radiation by a canopy having a four layer structure; (2) the percent absorption of light by the individual layers within a four layer canopy and by the underlying soil; (3) the percent absorption of light by each vegetative canopy layer for variable sun angle; and (4) the cumulative solar energy absorbed by the developing wheat canopy as it progresses from a single layer through its growth stages to a three layer canopy. This calculation was also presented as a function of the leaf area index.

Method validation for control determination of mercury in fresh fish and shrimp samples by solid sampling thermal decomposition/amalgamation atomic absorption spectrometry.

PubMed

Torres, Daiane Placido; Martins-Teixeira, Maristela Braga; Cadore, Solange; Queiroz, Helena Müller

2015-01-01

A method for the determination of total mercury in fresh fish and shrimp samples by solid sampling thermal decomposition/amalgamation atomic absorption spectrometry (TDA AAS) has been validated following international foodstuff protocols in order to fulfill the Brazilian National Residue Control Plan. The experimental parameters have been previously studied and optimized according to specific legislation on validation and inorganic contaminants in foodstuff. Linearity, sensitivity, specificity, detection and quantification limits, precision (repeatability and within-laboratory reproducibility), robustness as well as accuracy of the method have been evaluated. Linearity of response was satisfactory for the two range concentrations available on the TDA AAS equipment, between approximately 25.0 and 200.0 μg kg(-1) (square regression) and 250.0 and 2000.0 μg kg(-1) (linear regression) of mercury. The residues for both ranges were homoscedastic and independent, with normal distribution. Correlation coefficients obtained for these ranges were higher than 0.995. Limits of quantification (LOQ) and of detection of the method (LDM), based on signal standard deviation (SD) for a low-in-mercury sample, were 3.0 and 1.0 μg kg(-1), respectively. Repeatability of the method was better than 4%. Within-laboratory reproducibility achieved a relative SD better than 6%. Robustness of the current method was evaluated and pointed sample mass as a significant factor. Accuracy (assessed as the analyte recovery) was calculated on basis of the repeatability, and ranged from 89% to 99%. The obtained results showed the suitability of the present method for direct mercury measurement in fresh fish and shrimp samples and the importance of monitoring the analysis conditions for food control purposes. Additionally, the competence of this method was recognized by accreditation under the standard ISO/IEC 17025.

Transport of sennosides and sennidines from Cassia angustifolia and Cassia senna across Caco-2 monolayers--an in vitro model for intestinal absorption.

PubMed

Waltenberger, B; Avula, B; Ganzera, M; Khan, I A; Stuppner, H; Khan, S I

2008-05-01

Laxative effects of Senna preparations are mainly mediated by rheinanthrone, a metabolite formed in the intestinal flora from dianthrones. Nevertheless, it was not clear whether dianthrones are bioavailable at all and contribute to the overall effects of this important medicinal plant. Using the Caco-2 human colonic cell line as an in vitro model of the human intestinal mucosal barrier, the bioavailability of dianthrones was studied in apical to basolateral (absorptive) and basolateral to apical (secretive) direction. Permeability coefficients (P(c)) and percent transport were calculated based on quantitations by HPLC. From the data obtained it was concluded that sennosides A and B, as well as their aglycones sennidine A and B are transported through the Caco-2 monolayers in a concentration-dependent manner and their transport was linear with time. The absorption in apical to basolateral direction was poor and P(c) values were comparable to mannitol. The transport was higher in the secretory direction, indicating a significant efflux (e.g. by efflux pumps) of the (poorly) absorbed compounds in the intestinal lumen again. Our findings support the general understanding that the laxative effects of Senna are explainable mainly by metabolites and not by the natively present dianthrones.

Temperature shift of intraband absorption peak in tunnel-coupled QW structure

NASA Astrophysics Data System (ADS)

Akimov, V.; Firsov, D. A.; Duque, C. A.; Tulupenko, V.; Balagula, R. M.; Vinnichenko, M. Ya.; Vorobjev, L. E.

2017-04-01

An experimental study of the intersubband light absorption by the 100-period GaAs/Al0.25Ga0.75As double quantum well heterostructure doped with silicon is reported and interpreted. Small temperature redshift of the 1-3 intersubband absorption peak is detected. Numerical calculations of the absorption coefficient including self-consistent Hartree calculations of the bottom of the conduction band show good agreement with the observed phenomena. The temperature dependence of energy gap of the material and the depolarization shift should be accounted for to explain the shift.

The extreme wings of atomic emission and absorption lines. [in low pressure gases

NASA Technical Reports Server (NTRS)

Dalgarno, A.; Sando, K. M.

1973-01-01

Consideration of the extreme wings of atomic and molecular emission and absorption lines in low pressure gases. Classical and semiclassical results are compared with accurate quantal calculations of the self-broadening of Lyman-alpha in the hydrogen absorption spectrum that arises from quasimolecular transition. The results of classical, quantal, and semiclassical calculations of the absorption coefficient in the red wing are shown for temperatures of 500, 200, and 100 K. The semiclassical and quantal spectra agree well in shape at 500 K. Various other findings are discused.

One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

NASA Astrophysics Data System (ADS)

Zacharias, Marios; Giustino, Feliciano

2016-08-01

Recently, Zacharias et al. [Phys. Rev. Lett. 115, 177401 (2015), 10.1103/PhysRevLett.115.177401] developed an ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work, the zero-point renormalization and the temperature dependence were obtained by sampling the nuclear wave functions using a stochastic approach. In the present work, we show that the stochastic sampling of Zacharias et al. can be replaced by fully deterministic supercell calculations based on a single optimal configuration of the atomic positions. We demonstrate that a single calculation is able to capture the temperature-dependent band-gap renormalization including quantum nuclear effects in direct-gap and indirect-gap semiconductors, as well as phonon-assisted optical absorption in indirect-gap semiconductors. In order to demonstrate this methodology, we calculate from first principles the temperature-dependent optical absorption spectra and the renormalization of direct and indirect band gaps in silicon, diamond, and gallium arsenide, and we obtain good agreement with experiment and with previous calculations. In this work we also establish the formal connection between the Williams-Lax theory of optical transitions and the related theories of indirect absorption by Hall, Bardeen, and Blatt, and of temperature-dependent band structures by Allen and Heine. The present methodology enables systematic ab initio calculations of optical absorption spectra at finite temperature, including both direct and indirect transitions. This feature will be useful for high-throughput calculations of optical properties at finite temperature and for calculating temperature-dependent optical properties using high-level theories such as G W and Bethe-Salpeter approaches.

A Successful Attempt to Obtain the Linear Dependence Between One-Photon and Two-Photon Spectral Properties and Hammett Parameters of Various Aromatic Substituents in New π-Extended Asymmetric Organic Chromophores.

PubMed

Hu, Nvdan; Gong, Yulong; Wang, Xinchao; Lu, Yao; Peng, Guangyue; Yang, Long; Zhang, Shengtao; Luo, Ziping; Li, Hongru; Gao, Fang

2015-11-01

A series of new asymmetric chromophores containing aromatic substituents and possessing the excellent π-extension in space were prepared through multi-steps routes. One-photon and two-photon spectral properties of these new chromophores could be tuned by these substituents finely and simultaneously. The linear correlation of the wave numbers of the one-photon absorption and emission maxima to Hammett parameters of these substituents was presented. Near infrared two-photon absorption emission integrated areas of the target chromophores were correlated linearly to Hammett constants of these substituted groups.

Dielectric magnetic microparticles as photomagnonic cavities: Enhancing the modulation of near-infrared light by spin waves

NASA Astrophysics Data System (ADS)

Almpanis, Evangelos

2018-05-01

The coupling between spin waves and optical Mie resonances inside a dielectric magnetic spherical particle, which acts simultaneously as a photonic and magnonic (photomagnonic) cavity, is investigated by means of numerical calculations accurate to arbitrary order in the magnetooptical coupling coefficient. Isolated dielectric magnetic particles with diameters of just a few microns support high-Q optical Mie resonances at near-infrared frequencies and localized spin waves, providing an ultrasmall and compact platform in the emerging field of cavity optomagnonics. Our results predict the occurrence of strong interaction effects, beyond the linear-response approximation, which lead to enhanced modulation of near-infrared light by spin waves through multimagnon absorption and emission mechanisms.

Electronic and optical properties of GaN/AlN quantum dots with adjacent threading dislocations

NASA Astrophysics Data System (ADS)

Ye, Han; Lu, Peng-Fei; Yu, Zhong-Yuan; Yao, Wen-Jie; Chen, Zhi-Hui; Jia, Bo-Yong; Liu, Yu-Min

2010-04-01

We present a theory to simulate a coherent GaN QD with an adjacent pure edge threading dislocation by using a finite element method. The piezoelectric effects and the strain modified band edges are investigated in the framework of multi-band k · p theory to calculate the electron and the heavy hole energy levels. The linear optical absorption coefficients corresponding to the interband ground state transition are obtained via the density matrix approach and perturbation expansion method. The results indicate that the strain distribution of the threading dislocation affects the electronic structure. Moreover, the ground state transition behaviour is also influenced by the position of the adjacent threading dislocation.

The effect of Se/Te ratio on transient absorption behavior and nonlinear absorption properties of CuIn0.7Ga0.3(Se1-xTex)2 (0 ≤ x ≤ 1) amorphous semiconductor thin films

NASA Astrophysics Data System (ADS)

Karatay, Ahmet; Küçüköz, Betül; Çankaya, Güven; Ates, Aytunc; Elmali, Ayhan

2017-11-01

The characterization of the CuInSe2 (CIS), CuInGaSe (CIGS) and CuGaSe2 (CGS) based semiconductor thin films are very important role for solar cell and various nonlinear optical applications. In this paper, the amorphous CuIn0.7Ga0.3(Se1-xTex)2 semiconductor thin films (0 ≤ x ≤ 1) were prepared with 60 nm thicknesses by using vacuum evaporation technique. The nonlinear absorption properties and ultrafast transient characteristics were investigated by using open aperture Z-scan and ultrafast pump-probe techniques. The energy bandgap values were calculated by using linear absorption spectra. The bandgap values are found to be varying from 0.67 eV to 1.25 eV for CuIn0.7Ga0.3Te2, CuIn0.7Ga0.3Se1.6Te0.4, CuIn0.7Ga0.3Se0.4Te1.6 and CuIn0.7Ga0.3Se2 thin films. The energy bandgap values decrease with increasing telluride (Te) doping ratio in mixed CuIn0.7Ga0.3(Se1-xTex)2 films. This affects nonlinear characteristics and ultrafast dynamics of amorphous thin films. Ultrafast pump-probe experiments indicated that decreasing of bandgap values with increasing the Te amount switches from the excited state absorption signals to ultrafast bleaching signals. Open aperture Z-scan experiments show that nonlinear absorption properties enhance with decreasing bandgaps values for 65 ps pulse duration at 1064 nm. Highest nonlinear absorption coefficient was found for CuIn0.7Ga0.3Te2 thin film due to having the smallest energy bandgap.

Satellite estimation of surface spectral ultraviolet irradiance using OMI data in East Asia

NASA Astrophysics Data System (ADS)

Lee, H.; Kim, J.; Jeong, U.

2017-12-01

Due to a strong influence to the human health and ecosystem environment, continuous monitoring of the surface ultraviolet (UV) irradiance is important nowadays. The amount of UVA (320-400 nm) and UVB (290-320 nm) radiation at the Earth surface depends on the extent of Rayleigh scattering by atmospheric gas molecules, the radiative absorption by ozone, radiative scattering by clouds, and both absorption and scattering by airborne aerosols. Thus advanced consideration of these factors is the essential part to establish the process of UV irradiance estimation. Also UV index (UVI) is a simple parameter to show the strength of surface UV irradiance, therefore UVI has been widely utilized for the purpose of UV monitoring. In this study, we estimate surface UV irradiance at East Asia using realistic input based on OMI Total Ozone and reflectivity, and then validate this estimated comparing to UV irradiance from World Ozone and Ultraviolet Radiation Data Centre (WOUDC) data. In this work, we also try to develop our own retrieval algorithm for better estimation of surface irradiance. We use the Vector Linearized Discrete Ordinate Radiative Transfer (VLIDORT) model version 2.6 for our UV irradiance calculation. The input to the VLIDORT radiative transfer calculations are the total ozone column (TOMS V7 climatology), the surface albedo (Herman and Celarier, 1997) and the cloud optical depth. Based on these, the UV irradiance is calculated based on look-up table (LUT) approach. To correct absorbing aerosol, UV irradiance algorithm added climatological aerosol information (Arola et al., 2009). The further study, we analyze the comprehensive uncertainty analysis based on LUT and all input parameters.

Ideal-observer detectability in photon-counting differential phase-contrast imaging using a linear-systems approach

PubMed Central

Fredenberg, Erik; Danielsson, Mats; Stayman, J. Webster; Siewerdsen, Jeffrey H.; Åslund, Magnus

2012-01-01

Purpose: To provide a cascaded-systems framework based on the noise-power spectrum (NPS), modulation transfer function (MTF), and noise-equivalent number of quanta (NEQ) for quantitative evaluation of differential phase-contrast imaging (Talbot interferometry) in relation to conventional absorption contrast under equal-dose, equal-geometry, and, to some extent, equal-photon-economy constraints. The focus is a geometry for photon-counting mammography. Methods: Phase-contrast imaging is a promising technology that may emerge as an alternative or adjunct to conventional absorption contrast. In particular, phase contrast may increase the signal-difference-to-noise ratio compared to absorption contrast because the difference in phase shift between soft-tissue structures is often substantially larger than the absorption difference. We have developed a comprehensive cascaded-systems framework to investigate Talbot interferometry, which is a technique for differential phase-contrast imaging. Analytical expressions for the MTF and NPS were derived to calculate the NEQ and a task-specific ideal-observer detectability index under assumptions of linearity and shift invariance. Talbot interferometry was compared to absorption contrast at equal dose, and using either a plane wave or a spherical wave in a conceivable mammography geometry. The impact of source size and spectrum bandwidth was included in the framework, and the trade-off with photon economy was investigated in some detail. Wave-propagation simulations were used to verify the analytical expressions and to generate example images. Results: Talbot interferometry inherently detects the differential of the phase, which led to a maximum in NEQ at high spatial frequencies, whereas the absorption-contrast NEQ decreased monotonically with frequency. Further, phase contrast detects differences in density rather than atomic number, and the optimal imaging energy was found to be a factor of 1.7 higher than for absorption contrast. Talbot interferometry with a plane wave increased detectability for 0.1-mm tumor and glandular structures by a factor of 3–4 at equal dose, whereas absorption contrast was the preferred method for structures larger than ∼0.5 mm. Microcalcifications are small, but differ from soft tissue in atomic number more than density, which is favored by absorption contrast, and Talbot interferometry was barely beneficial at all within the resolution limit of the system. Further, Talbot interferometry favored detection of “sharp” as opposed to “smooth” structures, and discrimination tasks by about 50% compared to detection tasks. The technique was relatively insensitive to spectrum bandwidth, whereas the projected source size was more important. If equal photon economy was added as a restriction, phase-contrast efficiency was reduced so that the benefit for detection tasks almost vanished compared to absorption contrast, but discrimination tasks were still improved close to a factor of 2 at the resolution limit. Conclusions: Cascaded-systems analysis enables comprehensive and intuitive evaluation of phase-contrast efficiency in relation to absorption contrast under requirements of equal dose, equal geometry, and equal photon economy. The benefit of Talbot interferometry was highly dependent on task, in particular detection versus discrimination tasks, and target size, shape, and material. Requiring equal photon economy weakened the benefit of Talbot interferometry in mammography. PMID:22957600

Science and software support for spacecraft solar occultation experiments

NASA Technical Reports Server (NTRS)

Hessameddin, G.; Becher, J.

1982-01-01

The temperature dependence of absorption coefficients of ozone was studied between 7567 A and 3630 A. When the gas was cooled from room temperature to -108 C, an overall increase in the absorption coefficients was noticed. The maximum increase of 5% occurred at lambda = 6020 A. In general, the absorption is linearly dependent on temperature.

[Gas Concentration Measurement Based on the Integral Value of Absorptance Spectrum].

PubMed

Liu, Hui-jun; Tao, Shao-hua; Yang, Bing-chu; Deng, Hong-gui

2015-12-01

The absorptance spectrum of a gas is the basis for the qualitative and quantitative analysis of the gas by the law of the Lambert-Beer. The integral value of the absorptance spectrum is an important parameter to describe the characteristics of the gas absorption. Based on the measured absorptance spectrum of a gas, we collected the required data from the database of HIT-RAN, and chose one of the spectral lines and calculated the integral value of the absorptance spectrum in the frequency domain, and then substituted the integral value into Lambert-Beer's law to obtain the concentration of the detected gas. By calculating the integral value of the absorptance spectrum we can avoid the more complicated calculation of the spectral line function and a series of standard gases for calibration, so the gas concentration measurement will be simpler and faster. We studied the changing trends of the integral values of the absorptance spectrums versus temperature. Since temperature variation would cause the corresponding variation in pressure, we studied the changing trends of the integral values of the absorptance spectrums versus both the pressure not changed with temperature and changed with the temperature variation. Based on the two cases, we found that the integral values of the absorptance spectrums both would firstly increase, then decrease, and finally stabilize with temperature increasing, but the ranges of specific changing trend were different in the two cases. In the experiments, we found that the relative errors of the integrated values of the absorptance spectrum were much higher than 1% and still increased with temperature when we only considered the change of temperature and completely ignored the pressure affected by the temperature variation, and the relative errors of the integrated values of the absorptance spectrum were almost constant at about only 1% when we considered that the pressure were affected by the temperature variation. As the integral value of the absorptance spectrum varied with temperature and the calculating error for the integral value fluctuates with ranges of temperature, in the gas measurement when we usd integral values of the absoptance spectrum, we should select a suitable temperature variation and obtain a more accurate measurement result.

Brown carbon in fresh and aged biomass burning emissions

NASA Astrophysics Data System (ADS)

Saleh, R.; Robinson, E.; Tkacik, D. S.; Ahern, A.; Liu, S.; Aiken, A. C.; Sullivan, R. C.; Presto, A. A.; Dubey, M.; Donahue, N. M.; Robinson, A. L.

2013-12-01

To date, most climate forcing calculations treat black carbon (BC) and dust as the only particulate light absorbers. Numerous studies have shown that some organic aerosols (OA), referred to as brown carbon (BrC), also absorb light. BrC has been identified in biomass burning emissions; however, its light absorption properties are poorly constrained. Literature values of the imaginary part of the refractive indices of biomass burning OA (kOA) span two orders of magnitude. This variability, attributed to differences in fuel type and burning conditions, complicates the representation of biomass burning BrC in climate models. Proper accounting for BrC absorption in climate forcing calculations is of great importance. It can enhance the models' performance, bringing estimates of climate sensitivity to better agreement with observations. Here, we investigate the source of variability in absorptivity of biomass-burning OA observed in this study. We show that absorptivity is closely linked to OA volatility. Specifically, low-volatility organic compounds (LVOCs) are responsible for most of the light absorption, with effective kOA 1-2 orders of magnitude greater than the semi-volatile organic compounds (SVOCs). The effective kOA of biomass-burning emissions thus depends on the extent to which SVOCs partition to the condensed phase, which is sensitive to OA loading. kOA increases by a factor of 3-4 when the emissions are diluted from source concentrations (1-10 mg/m3) to atmospheric-like concentrations (1-10 μg/m3), as the partitioning of SVOCs shifts towards the gas phase. More importantly, we demonstrate that the effective kOA depends largely on burn conditions, and not fuel type. Burns which produce high levels of BC emit OA that is more absorptive than burns which produce low levels of BC. The dependence of kOA on OA loading and burn conditions can be parameterized as a function of a single property of the emissions, namely the BC-to-OA ratio. Specifically, kOA at wavelength (lambda) of 550 nm increases linearly with the BC-to-OA ratio, while the spectral-dependence, w, where k¬OA = kOA,550nm*(550/lambda)w, is inversely proportional to the BC-to-OA ratio. These correlations were determined by examining emissions from small scale laboratory burns of six globally relevant fuels (black spruce, ponderosa pine, hay, rice straw, saw grass, and wire grass), assuming that their behavior can be extrapolated to other biomass fuels. Experiments were conducted during the Fire Laboratory at Missoula Campaign (FLAME 4). The BC-to-OA ratios in the experiments were between 0.01 and 0.2. Aging of the emissions (photo-oxidation or dark ozonolysis) was performed in a smog chamber. To determine the dependence of absorptivity on volatility, the SVOCs were stripped from the condensed phase by heating the emissions to 250 C inside a thermodenuder. This allowed for constraining the optical properties of the low-volatility residue. kOA values were retrieved by performing optical closure, which combines Mie theory calculations with measurements of light absorption, and total and BC size distributions.

Piezospectroscopy and first-principles calculations of the nitrogen-vacancy center in gallium arsenide

NASA Astrophysics Data System (ADS)

Kovac, Nicola; Künneth, Christopher; Alt, Hans Christian

2018-04-01

The nitrogen-vacancy (NV) center occurs in GaAs bulk crystals doped or implanted with nitrogen. The local vibration of nitrogen gives rise to a sharp infrared absorption band at 638 cm-1, exhibiting a fine structure due to the different masses of neighboring 69Ga and 71Ga host isotopes. Piezospectroscopic investigations in the crystallographic ⟨ 100 ⟩ direction prove that the center has C3v point symmetry, which is weakly perturbed by the isotope effect. The stress-induced shifts of some band components show an unusual non-linear behavior that can be explained by coupling between the isotope and the stress splitting. First-principles density-functional theory calculations are in full accordance with the experiments and confirm the C3v symmetry, caused by relaxation of the nitrogen atom from the anion lattice site towards the nearest-neighbor Ga plane. Furthermore, the calculations indicate the -3 charge state of the center as the most stable one for nearly all Fermi level positions. The NV center in GaAs is structurally analogous to the same center in diamond.

A DERATING METHOD FOR THERAPEUTIC APPLICATIONS OF HIGH INTENSITY FOCUSED ULTRASOUND

PubMed Central

Bessonova, O.V.; Khokhlova, V.A.; Canney, M.S.; Bailey, M.R.; Crum, L.A.

2010-01-01

Current methods of determining high intensity focused ultrasound (HIFU) fields in tissue rely on extrapolation of measurements in water assuming linear wave propagation both in water and in tissue. Neglecting nonlinear propagation effects in the derating process can result in significant errors. In this work, a new method based on scaling the source amplitude is introduced to estimate focal parameters of nonlinear HIFU fields in tissue. Focal values of acoustic field parameters in absorptive tissue are obtained from a numerical solution to a KZK-type equation and are compared to those simulated for propagation in water. Focal waveforms, peak pressures, and intensities are calculated over a wide range of source outputs and linear focusing gains. Our modeling indicates, that for the high gain sources which are typically used in therapeutic medical applications, the focal field parameters derated with our method agree well with numerical simulation in tissue. The feasibility of the derating method is demonstrated experimentally in excised bovine liver tissue. PMID:20582159

A derating method for therapeutic applications of high intensity focused ultrasound

NASA Astrophysics Data System (ADS)

Bessonova, O. V.; Khokhlova, V. A.; Canney, M. S.; Bailey, M. R.; Crum, L. A.

2010-05-01

Current methods of determining high intensity focused ultrasound (HIFU) fields in tissue rely on extrapolation of measurements in water assuming linear wave propagation both in water and in tissue. Neglecting nonlinear propagation effects in the derating process can result in significant errors. A new method based on scaling the source amplitude is introduced to estimate focal parameters of nonlinear HIFU fields in tissue. Focal values of acoustic field parameters in absorptive tissue are obtained from a numerical solution to a KZK-type equation and are compared to those simulated for propagation in water. Focal wave-forms, peak pressures, and intensities are calculated over a wide range of source outputs and linear focusing gains. Our modeling indicates, that for the high gain sources which are typically used in therapeutic medical applications, the focal field parameters derated with our method agree well with numerical simulation in tissue. The feasibility of the derating method is demonstrated experimentally in excised bovine liver tissue.

A DERATING METHOD FOR THERAPEUTIC APPLICATIONS OF HIGH INTENSITY FOCUSED ULTRASOUND.

PubMed

Bessonova, O V; Khokhlova, V A; Canney, M S; Bailey, M R; Crum, L A

2010-01-01

Current methods of determining high intensity focused ultrasound (HIFU) fields in tissue rely on extrapolation of measurements in water assuming linear wave propagation both in water and in tissue. Neglecting nonlinear propagation effects in the derating process can result in significant errors. In this work, a new method based on scaling the source amplitude is introduced to estimate focal parameters of nonlinear HIFU fields in tissue. Focal values of acoustic field parameters in absorptive tissue are obtained from a numerical solution to a KZK-type equation and are compared to those simulated for propagation in water. Focal waveforms, peak pressures, and intensities are calculated over a wide range of source outputs and linear focusing gains. Our modeling indicates, that for the high gain sources which are typically used in therapeutic medical applications, the focal field parameters derated with our method agree well with numerical simulation in tissue. The feasibility of the derating method is demonstrated experimentally in excised bovine liver tissue.

Bright and dark singlet excitons via linear and two-photon spectroscopy in monolayer transition metal dichalcogenides

DOE PAGES

Berkelbach, Timothy C.; Hybertsen, Mark S.; Reichmann, David R.

2015-08-10

We discuss the linear and two-photon spectroscopic selection rules for spin-singlet excitons in monolayer transition-metal dichalcogenides. Our microscopic formalism combines a fully k-dependent few-orbital band structure with a many-body Bethe-Salpeter equation treatment of the electron-hole interaction, using a model dielectric function. We show analytically and numerically that the single-particle, valley-dependent selection rules are preserved in the presence of excitonic effects. Furthermore, we definitively demonstrate that the bright (one-photon allowed) excitons have s-type azimuthal symmetry and that dark p-type excitons can be probed via two-photon spectroscopy. Thus, the screened Coulomb interaction in these materials substantially deviates from the 1/ε₀r form; thismore » breaks the “accidental” angular momentum degeneracy in the exciton spectrum, such that the 2p exciton has a lower energy than the 2s exciton by at least 50 meV. We compare our calculated two-photon absorption spectra to recent experimental measurements.« less

Light absorption and excitation energy transfer calculations in primitive photosynthetic bacteria

NASA Astrophysics Data System (ADS)

Komatsu, Yu; Kayanuma, Megumi; Shoji, Mitsuo; Yabana, Kazuhiro; Shiraishi, Kenji; Umemura, Masayuki

2015-06-01

In photosynthetic organisms, light energy is converted into chemical energy through the light absorption and excitation energy transfer (EET) processes. These processes start in light-harvesting complexes, which contain special photosynthetic pigments. The exploration of unique mechanisms in light-harvesting complexes is directly related to studies, such as artificial photosynthesis or biosignatures in astrobiology. We examined, through ab initio calculations, the light absorption and EET processes using cluster models of light-harvesting complexes in purple bacteria (LH2). We evaluated absorption spectra and energy transfer rates using the LH2 monomer and dimer models to reproduce experimental results. After the calibration tests, a LH2 aggregation model, composed of 7 or 19 LH2s aligned in triangle lattice, was examined. We found that the light absorption is red shifted and the energy transfer becomes faster as the system size increases. We also found that EET is accelerated by exchanging the central pigments to lower energy excited pigments. As an astrobiological application, we calculated light absorptions efficiencies of the LH2 in different photoenvironments.

Radiative Absorption by Light Absorbing Carbon: Uncertainty, Temporal and Spatial Variation in a Typical Polluted City in Yangtze River Delta

NASA Astrophysics Data System (ADS)

Chen, D.; Zhao, Y.; Lyu, R.

2017-12-01

The optical properties of light absorbing carbon (LAC) in atmospheric aerosols, including their uncertainties, temporal change and spatial pattern were studied at suburban, urban and industrial sites in Nanjing, a typical polluted city in Yangtze River Delta (YRD). The optical properties of black carbon (BC) and the uncertainty in radiative absorption of BC were quantified combining cavity attenuated phase shift (CAPS) and thermal-optical techniques. It was found that applying a constant value from previous studies for multiple scattering factor could not well represent the actual absorption characteristics of aerosols in Nanjing. The relative deviation between calculated and measured absorption coefficient of BC was up to 56 ± 34%. A significant positive correlation (R2=0.95) was found between multiple scattering factor (C*) and the mixing state of EC (ECopt/EC) within the ECopt/EC ranged 0.43 0.92 (C*=1.64(ECopt/EC)+1.47, 0.43opt/EC<0.57; C*=6.42(ECopt/EC)-1.39, 0.57opt/EC<0.92). However, C* were not linearly correlated with ECopt/EC when the ratios were below 0.43 or above 0.92. The content of isoprene from biogenic volatile organic compounds (BVOCs) was higher in summer (5.8%) than that in autumn (0.5%). Brown carbon (BrC) associated with anthropogenic precursors was stronger in light absorption than that from biogenic sources, thus precursors of secondary organic aerosol (SOA) was probably the main reason for seasonal variation in MAE of BrC. At industrial site, linear positive correlation (R=0.87) was found between measured MSOC and secondary organic carbon (SOC), suggesting SOA formation was the major source of MSOC in this area. The lower MAE values of MSOC indicated that BrC generated from secondary sources might demonstrate weaker light absorbing ability than that from primary emissions. Furthermore, quantitative analysis showed that MAE BrC, 365 reduced by 0.26 m2/g when SOC increased by 1μgC/m3. This study provided insights into a more comprehensive understanding of LAC aerosol in cities with heavy particle pollution, since MSOC served as a surrogate for BrC and EC was measured with reliable and effective methods.

Optical properties of reduced graphene oxide and CuFe2O4 composites in the IR region

NASA Astrophysics Data System (ADS)

Ma, De-yue; Li, Xiao-xia; Guo, Yu-xiang; Zeng, Yu-run

2018-01-01

The complex refractive index of reduced graphene oxide and CuFe2O4 composites prepared by hydrothermal method was calculated using infrared Micro-reflective spectra and K-K relation, and the calculation errors were analyzed according to its IR transmission and spectral reflectivity calculated by Fresnel formula. And then normal emissivity of the composite in IR atmospheric window was calculated by means of Fresnel formula and modified refraction angle formula. The calculation accuracy was verified by comparing measured normal total emissivity with the calculated one. The results show that complex refractive index and normal emissivity calculated by the formulas have a high accuracy. It has been found that the composite has a good absorption and radiation characteristics in IR atmospheric window and a strong scattering ability in middle IR region by analyzing its extinction, absorption and radiation properties in IR region. Therefore, it may be used as IR absorption, extinction and radiation materials in some special fields.

Prediction of Human Intestinal Absorption of Compounds Using Artificial Intelligence Techniques.

PubMed

Kumar, Rajnish; Sharma, Anju; Siddiqui, Mohammed Haris; Tiwari, Rajesh Kumar

2017-01-01

Information about Pharmacokinetics of compounds is an essential component of drug design and development. Modeling the pharmacokinetic properties require identification of the factors effecting absorption, distribution, metabolism and excretion of compounds. There have been continuous attempts in the prediction of intestinal absorption of compounds using various Artificial intelligence methods in the effort to reduce the attrition rate of drug candidates entering to preclinical and clinical trials. Currently, there are large numbers of individual predictive models available for absorption using machine learning approaches. Six Artificial intelligence methods namely, Support vector machine, k- nearest neighbor, Probabilistic neural network, Artificial neural network, Partial least square and Linear discriminant analysis were used for prediction of absorption of compounds. Prediction accuracy of Support vector machine, k- nearest neighbor, Probabilistic neural network, Artificial neural network, Partial least square and Linear discriminant analysis for prediction of intestinal absorption of compounds was found to be 91.54%, 88.33%, 84.30%, 86.51%, 79.07% and 80.08% respectively. Comparative analysis of all the six prediction models suggested that Support vector machine with Radial basis function based kernel is comparatively better for binary classification of compounds using human intestinal absorption and may be useful at preliminary stages of drug design and development. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

A simplified analytical dose calculation algorithm accounting for tissue heterogeneity for low-energy brachytherapy sources.

PubMed

Mashouf, Shahram; Lechtman, Eli; Beaulieu, Luc; Verhaegen, Frank; Keller, Brian M; Ravi, Ananth; Pignol, Jean-Philippe

2013-09-21

The American Association of Physicists in Medicine Task Group No. 43 (AAPM TG-43) formalism is the standard for seeds brachytherapy dose calculation. But for breast seed implants, Monte Carlo simulations reveal large errors due to tissue heterogeneity. Since TG-43 includes several factors to account for source geometry, anisotropy and strength, we propose an additional correction factor, called the inhomogeneity correction factor (ICF), accounting for tissue heterogeneity for Pd-103 brachytherapy. This correction factor is calculated as a function of the media linear attenuation coefficient and mass energy absorption coefficient, and it is independent of the source internal structure. Ultimately the dose in heterogeneous media can be calculated as a product of dose in water as calculated by TG-43 protocol times the ICF. To validate the ICF methodology, dose absorbed in spherical phantoms with large tissue heterogeneities was compared using the TG-43 formalism corrected for heterogeneity versus Monte Carlo simulations. The agreement between Monte Carlo simulations and the ICF method remained within 5% in soft tissues up to several centimeters from a Pd-103 source. Compared to Monte Carlo, the ICF methods can easily be integrated into a clinical treatment planning system and it does not require the detailed internal structure of the source or the photon phase-space.

Characterization of aerosol scattering and spectral absorption by unique methods: a polar/imaging nephelometer and spectral reflectance measurements of aerosol samples collected on filters

NASA Astrophysics Data System (ADS)

Dolgos, Gergely; Martins, J. Vanderlei; Remer, Lorraine A.; Correia, Alexandre L.; Tabacniks, Manfredo; Lima, Adriana R.

2010-02-01

Characterization of aerosol scattering and absorption properties is essential to accurate radiative transfer calculations in the atmosphere. Applications of this work include remote sensing of aerosols, corrections for aerosol distortions in satellite imagery of the surface, global climate models, and atmospheric beam propagation. Here we demonstrate successful instrument development at the Laboratory for Aerosols, Clouds and Optics at UMBC that better characterizes aerosol scattering phase matrix using an imaging polar nephelometer (LACO-I-Neph) and enables measurement of spectral aerosol absorption from 200 nm to 2500 nm. The LACO-I-Neph measures the scattering phase function from 1.5° to 178.5° scattering angle with sufficient sensitivity to match theoretical expectations of Rayleigh scattering of various gases. Previous measurements either lack a sufficiently wide range of measured scattering angles or their sensitivity is too low and therefore the required sample amount is prohibitively high for in situ measurements. The LACO-I-Neph also returns expected characterization of the linear polarization signal of Rayleigh scattering. Previous work demonstrated the ability of measuring spectral absorption of aerosol particles using a reflectance technique characterization of aerosol samples collected on Nuclepore filters. This first generation methodology yielded absorption measurements from 350 nm to 2500 nm. Here we demonstrate the possibility of extending this wavelength range into the deep UV, to 200 nm. This extended UV region holds much promise in identifying and characterizing aerosol types and species. The second generation, deep UV, procedure requires careful choice of filter substrates. Here the choice of substrates is explored and preliminary results are provided.

The NIST Quantitative Infrared Database

PubMed Central

Chu, P. M.; Guenther, F. R.; Rhoderick, G. C.; Lafferty, W. J.

1999-01-01

With the recent developments in Fourier transform infrared (FTIR) spectrometers it is becoming more feasible to place these instruments in field environments. As a result, there has been enormous increase in the use of FTIR techniques for a variety of qualitative and quantitative chemical measurements. These methods offer the possibility of fully automated real-time quantitation of many analytes; therefore FTIR has great potential as an analytical tool. Recently, the U.S. Environmental Protection Agency (U.S.EPA) has developed protocol methods for emissions monitoring using both extractive and open-path FTIR measurements. Depending upon the analyte, the experimental conditions and the analyte matrix, approximately 100 of the hazardous air pollutants (HAPs) listed in the 1990 U.S.EPA Clean Air Act amendment (CAAA) can be measured. The National Institute of Standards and Technology (NIST) has initiated a program to provide quality-assured infrared absorption coefficient data based on NIST prepared primary gas standards. Currently, absorption coefficient data has been acquired for approximately 20 of the HAPs. For each compound, the absorption coefficient spectrum was calculated using nine transmittance spectra at 0.12 cm−1 resolution and the Beer’s law relationship. The uncertainties in the absorption coefficient data were estimated from the linear regressions of the transmittance data and considerations of other error sources such as the nonlinear detector response. For absorption coefficient values greater than 1 × 10−4 μmol/mol)−1 m−1 the average relative expanded uncertainty is 2.2 %. This quantitative infrared database is currently an ongoing project at NIST. Additional spectra will be added to the database as they are acquired. Our current plans include continued data acquisition of the compounds listed in the CAAA, as well as the compounds that contribute to global warming and ozone depletion.

Excited-State Structure of Oligothiophene Dendrimers: Computational and Experimental Study

DTIC Science & Technology

2010-01-01

REPORT Excited-State Structure of Oligothiophene Dendrimers : Computational and Experimental Study 14. ABSTRACT 16. SECURITY CLASSIFICATION OF: The...nature of one and two-photon absorption enhancement in a series of oligothiophene dendrimers , recently proposed for applications in entangled photon...upconversion measurements). The linear absorption spectra exhibit a red shift of the absorption maxima and broadening as a function of dendrimer generations

Optical Measurement of Radiocarbon below Unity Fraction Modern by Linear Absorption Spectroscopy.

PubMed

Fleisher, Adam J; Long, David A; Liu, Qingnan; Gameson, Lyn; Hodges, Joseph T

2017-09-21

High-precision measurements of radiocarbon ( 14 C) near or below a fraction modern 14 C of 1 (F 14 C ≤ 1) are challenging and costly. An accurate, ultrasensitive linear absorption approach to detecting 14 C would provide a simple and robust benchtop alternative to off-site accelerator mass spectrometry facilities. Here we report the quantitative measurement of 14 C in gas-phase samples of CO 2 with F 14 C < 1 using cavity ring-down spectroscopy in the linear absorption regime. Repeated analysis of CO 2 derived from the combustion of either biogenic or petrogenic sources revealed a robust ability to differentiate samples with F 14 C < 1. With a combined uncertainty of 14 C/ 12 C = 130 fmol/mol (F 14 C = 0.11), initial performance of the calibration-free instrument is sufficient to investigate a variety of applications in radiocarbon measurement science including the study of biofuels and bioplastics, illicitly traded specimens, bomb dating, and atmospheric transport.

A method for determination mass absorption coefficient of gamma rays by Compton scattering.

PubMed

El Abd, A

2014-12-01

A method was proposed for determination mass absorption coefficient of gamma rays for compounds, alloys and mixtures. It is based on simulating interaction processes of gamma rays with target elements having atomic numbers from Z=1 to Z=92 using the MCSHAPE software. Intensities of Compton scattered gamma rays at saturation thicknesses and at a scattering angle of 90° were calculated for incident gamma rays of different energies. The obtained results showed that the intensity of Compton scattered gamma rays at saturations and mass absorption coefficients can be described by mathematical formulas. These were used to determine mass absorption coefficients for compound, alloys and mixtures with the knowledge of their Compton scattered intensities. The method was tested by calculating mass absorption coefficients for some compounds, alloys and mixtures. There is a good agreement between obtained results and calculated ones using WinXom software. The advantages and limitations of the method were discussed. Copyright © 2014 Elsevier Ltd. All rights reserved.

Atomistic absorption spectra and non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

NASA Astrophysics Data System (ADS)

Glowacki, David

Recently, we outlined an efficient multi-tiered parallel excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground/excited state energies and gradients of large supramolecular complexes in atomistic detail. In this paper, we apply our ab initioexciton framework to the 27 coupled bacteriocholorophyll-a chromophores which make up the LH2 complex, using it to compute linear absorption spectra and short-time, on-the-fly nonadiabatic surface-hopping (SH) dynamics of electronically excited LH2. Our ab initio exciton model includes two key parameters whose values are determined by fitting to experiment: d, which is added to the diagonal elements, corrects for the error in TDDFT vertical excitation energies on a single chromophore; and e, which occurs on the off-diagonal matrix elements, describes the average dielectric screening of the inter-chromophore transition-dipole coupling. Using snapshots obtained from equilibrium molecular dynamics simulations (MD) of LH2, best-fit values of both d and e were obtained by fitting to the thermally broadened experimental absorption spectrum within the Frank-Condon approximation, providing a linear absorption spectrum that agrees reasonably well with the experimental observations. We follow the nonadiabatic dynamics using surface hopping to construct time-resolved visualizations of the EET dynamics in the sub-picosecond regime following photoexcitation. This provides some qualitative insight into the excitonic energy transfer (EET) that results from atomically resolved vibrational fluctuations of the chromophores. The dynamical picture that emerges is one of rapidly fluctuating eigenstates that are delocalized over multiple chromophores and undergo frequent crossing on a femtosecond timescale as a result of the underlying chromophore vibrational dynamics. The eigenstate fluctuations arise from disorder in both the diagonal chromophore site energies and the off-diagonal inter-chromophore couplings. The scalability of our excitonic computational framework across massively parallel architectures opens up the possibility of addressing a wide range of questions, including how specific dynamical motions impact both the pathways and efficiency of electronic energy-transfer within large supramolecular systems.

Protonation effects on the UV/Vis absorption spectra of imatinib: a theoretical and experimental study.

PubMed

Grante, Ilze; Actins, Andris; Orola, Liana

2014-08-14

An experimental and theoretical investigation of protonation effects on the UV/Vis absorption spectra of imatinib showed systematic changes of absorption depending on the pH, and a new absorption band appeared below pH 2. These changes in the UV/Vis absorption spectra were interpreted using quantum chemical calculations. The geometry of various imatinib cations in the gas phase and in ethanol solution was optimized with the DFT/B3LYP method. The resultant geometries were compared to the experimentally determined crystal structures of imatinib salts. The semi-empirical ZINDO-CI method was employed to calculate the absorption lines and electronic transitions. Our study suggests that the formation of the extra near-UV absorption band resulted from an increase of imatinib trication concentration in the solution, while the rapid increase of the first absorption maximum could be attributed to both the formation of imatinib trication and tetracation. Copyright © 2014 Elsevier B.V. All rights reserved.

Evaluation of discrete frequency sound in closed-test-section wind tunnels

NASA Technical Reports Server (NTRS)

Mosher, Marianne

1990-01-01

The principal objective of this study is to assess the adequacy of linear acoustic theory with an impedance wall boundary condition for modeling the detailed sound field of an acoustic source in a duct. This study compares measurements and calculations of a simple acoustic source in a rectangular concrete duct lined with foam on the walls and anechoic end terminations. Measuring acoustic pressure for 12 wave numbers provides variation in frequency and absorption characteristics of the duct walls. The cases in this study contain low frequencies and low wall absorptions corresponding to measurements of low-frequency helicopter noise in a lined wind tunnel. This regime is particularly difficult to measure in wind tunnels due to high levels of the reverberant field relatively close to the source. Close to the source, where the interference of wall reflections is minimal, correlation is very good. Away from the source, correlation degrades, especially for the lower frequencies. Sensitivity studies show little effect on the predicted results for changes in impedance boundary condition values, source location, measurement location, temperature, and source model for variations spanning the expected measurement error.

Immuno gold nanocages with tailored optical properties for targeted photothermal destruction of cancer cells.

PubMed

Chen, Jingyi; Wang, Danling; Xi, Jiefeng; Au, Leslie; Siekkinen, Andy; Warsen, Addie; Li, Zhi-Yuan; Zhang, Hui; Xia, Younan; Li, Xingde

2007-05-01

Gold nanocages with a relatively small size (e.g., approximately 45 nm in edge length) have been developed, and the structure of these nanocages was tailored to achieve strong absorption in the near-infrared (NIR) region for photothermal cancer treatment. Numerical calculations show that the nanocage has a large absorption cross section of 3.48 x 10(-14) m(2), facilitating conversion of NIR irradiation into heat. The gold nanocages were conjugated with monoclonal antibodies (anti-HER2) to target epidermal growth factor receptors (EGFR) that are overexpressed on the surface of breast cancer cells (SK-BR-3). Our preliminary photothermal results show that the nanocages strongly absorb light in the NIR region with an intensity threshold of 1.5 W/cm(2) to induce thermal destruction to the cancer cells. In the intensity range of 1.5-4.7 W/cm(2), the circular area of damaged cells increased linearly with the irradiation power density. These results suggest that this new class of bioconjugated gold nanostructures, immuno gold nanocages, can potentially serve as an effective photothermal therapeutic agent for cancer treatment.

Synchronous fluorescence spectroscopic study of solvatochromic curcumin dye

NASA Astrophysics Data System (ADS)

Patra, Digambara; Barakat, Christelle

2011-09-01

Curcumin, the main yellow bioactive component of turmeric, has recently acquired attention by chemists due its wide range of potential biological applications as an antioxidant, an anti-inflammatory, and an anti-carcinogenic agent. This molecule fluoresces weakly and poorly soluble in water. In this detailed study of curcumin in thirteen different solvents, both the absorption and fluorescence spectra of curcumin was found to be broad, however, a narrower and simple synchronous fluorescence spectrum of curcumin was obtained at Δ λ = 10-20 nm. Lippert-Mataga plot of curcumin in different solvents illustrated two sets of linearity which is consistent with the plot of Stokes' shift vs. the ET30. When Stokes's shift in wavenumber scale was replaced by synchronous fluorescence maximum in nanometer scale, the solvent polarity dependency measured by λSFSmax vs. Lippert-Mataga plot or ET30 values offered similar trends as measured via Stokes' shift for protic and aprotic solvents for curcumin. Better linear correlation of λSFSmax vs. π* scale of solvent polarity was found compared to λabsmax or λemmax or Stokes' shift measurements. In Stokes' shift measurement both absorption/excitation as well as emission (fluorescence) spectra are required to compute the Stokes' shift in wavenumber scale, but measurement could be done in a very fast and simple way by taking a single scan of SFS avoiding calculation and obtain information about polarity of the solvent. Curcumin decay properties in all the solvents could be fitted well to a double-exponential decay function.

Theoretical modeling of the absorption spectrum of aqueous riboflavin

NASA Astrophysics Data System (ADS)

Zanetti-Polzi, Laura; Aschi, Massimiliano; Daidone, Isabella; Amadei, Andrea

2017-02-01

In this study we report the modeling of the absorption spectrum of riboflavin in water using a hybrid quantum/classical mechanical approach, the MD-PMM methodology. By means of MD-PMM calculations, with which the effect of riboflavin internal motions and of solvent interactions on the spectroscopic properties can be explicitly taken into account, we obtain an absorption spectrum in very good agreement with the experimental spectrum. In particular, the calculated peak maxima show a consistent improvement with respect to previous computational approaches. Moreover, the calculations show that the interaction with the environment may cause a relevant recombination of the gas-phase electronic states.

The energy spectrum and the optical absorption spectrum of C{sub 60} fullerene within the Hubbard model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Silant’ev, A. V., E-mail: kvvant@rambler.ru

2015-10-15

Anticommutator Green’s functions and the energy spectrum of C{sub 60} fullerene are calculated in the approximation of static fluctuations within the Hubbard model. On the basis of this spectrum, an interpretation is proposed for the experimentally observed optical absorption bands of C{sub 60} fullerene. The parameters of C{sub 60} fullerene that characterize it within the Hubbard model are calculated by the optical absorption spectrum.

Emergence of Very Broad Infrared Absorption Band By Hyperdoping of Silicon with Chalcogens

DTIC Science & Technology

2013-06-03

measured by Hall effect in Ref. 9 (crosses) as functions of implanted sulfur dose. (c) Calculated reflectivity by Kramers- Kronig transformation of the...MIR band is small enough, this assumption is reasonable according to the Kramers- Kronig relationship between optical absorption and reflectivity...calculated by a Kramers- Kronig transformation of the absorption spectrum shown in Fig. 1(a) and the results are shown in Fig. 1(c). However, the a value

Synthesis, spectroscopic studies, DFT calculations, electrochemical evaluation, BSA binding and molecular docking of an aroylhydrazone -based cis-dioxido Mo(VI) complex

NASA Astrophysics Data System (ADS)

Mohamadi, Maryam; Faghih-Mirzaei, Ehsan; Ebrahimipour, S. Yousef; Sheikhshoaie, Iran; Haase, Wolfgang; Foro, Sabine

2017-07-01

A cis-dioxido Mo(VI) complex, [MoO2(L)(MeOH)], [L2-: (3-methoxy-2-oxidobenzylidene) benzohydrazonate], has been synthesized and characterized using physicochemical and spectroscopic techniques including elemental analysis, FT-IR, 1HNMR, UV-Vis spectroscopy, molar conductivity and single crystal X-ray diffraction. DFT calculations in the ground state of the complex were carried out using hybrid functional B3LYP with DGDZVP as basis set. Non-linear optical properties including electric dipole moment (μ), polarizability (α) and molecular first hyperpolarizability (β) of the compound were also computed. The values of linear polarizability and first hyperpolarizability obtained for the studied molecule indicated that the compound could be a good candidate of nonlinear optical materials. TD-DFT calculation and molecular electrostatic potential (MEP) were also performed. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the complex at different temperatures have been calculated. The interaction of a synthesized complex, with bovine serum albumin was also thoroughly investigated using experimental and theoretical studies. UV-Vis absorption and fluorescence quenching techniques were used to determine the binding parameters as well as the mechanism of the interaction. The values of binding constants were in the range of 104-105 M-1 demonstrating a moderate interaction between the synthesized complex and BSA making the protein suitable for transportation and delivery of the compound. Thermodynamic parameters were also indicating a binding through van der Waals force or hydrogen bond of [MoO2(L)(MeOH)] to BSA. The results obtained from docking studies were consistent to those obtained from experimental studies.

Phonon-Assisted Optical Absorption in Silicon from First Principles

NASA Astrophysics Data System (ADS)

Noffsinger, Jesse; Kioupakis, Emmanouil; Van de Walle, Chris G.; Louie, Steven G.; Cohen, Marvin L.

2012-04-01

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as well as the optical transition and electron-phonon coupling matrix elements, on fine grids in the Brillouin zone. The calculated spectrum near the onset of indirect absorption is in very good agreement with experimental measurements for a range of temperatures. Moreover, our method can accurately determine the optical absorption spectrum of silicon in the visible range, an important process for optoelectronic and photovoltaic applications that cannot be addressed with simple models. The computational formalism is quite general and can be used to understand the phonon-assisted absorption processes in general.

First-principles study of direct and indirect optical absorption in BaSnO3

NASA Astrophysics Data System (ADS)

Kang, Youngho; Peelaers, Hartwin; Krishnaswamy, Karthik; Van de Walle, Chris G.

2018-02-01

We report first-principles results for the electronic structure and the optical absorption of perovskite BaSnO3 (BSO). BSO has an indirect fundamental gap, and hence, both direct and indirect transitions need to be examined. We assess direct absorption by calculations of the dipole matrix elements. The phonon-assisted indirect absorption spectrum at room temperature is calculated using a quasiclassical approach. Our analysis provides important insights into the optical properties of BSO and addresses several inconsistencies in the results of optical absorption experiments. We shed light on the variety of bandgap values that have been previously reported, concluding that the indirect gap is 2.98 eV and the direct gap is 3.46 eV.

Extendable nickel complex tapes that reach NIR absorptions.

PubMed

Audi, Hassib; Chen, Zhongrui; Charaf-Eddin, Azzam; D'Aléo, Anthony; Canard, Gabriel; Jacquemin, Denis; Siri, Olivier

2014-12-14

Stepwise synthesis of linear nickel complex oligomer tapes with no need for solid-phase support has been achieved. The control of the length in flat arrays allows a fine-tuning of the absorption properties from the UV to the NIR region.

Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems.

PubMed

Besley, Nicholas A

2016-10-11

The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .

Rare-gas impurities in alkali metals: Relation to optical absorption

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meltzer, D.E.; Pinski, F.J.; Stocks, G.M.

1988-04-15

An investigation of the nature of rare-gas impurity potentials in alkali metals is performed. Results of calculations based on simple models are presented, which suggest the possibility of resonance phenomena. These could lead to widely varying values for the exponents which describe the shape of the optical-absorption spectrum at threshold in the Mahan--Nozieres--de Dominicis theory. Detailed numerical calculations are then performed with the Korringa-Kohn-Rostoker coherent-potential-approximation method. The results of these highly realistic calculations show no evidence for the resonance phenomena, and lead to predictions for the shape of the spectra which are in contradiction to observations. Absorption and emission spectramore » are calculated for two of the systems studied, and their relation to experimental data is discussed.« less

A Near-Threshold Shape Resonance in the Valence-Shell Photoabsorption of Linear Alkynes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jacovella, U.; Holland, D. M. P.; Boyé-Péronne, S.

2015-12-17

The room-temperature photoabsorption spectra of a number of linear alkynes with internal triple bonds (e.g., 2-butyne, 2-pentyne, and 2- and 3-hexyne) show similar resonances just above the lowest ionization threshold of the neutral molecules. These features result in a substantial enhancement of the photoabsorption cross sections relative to the cross sections of alkynes with terminal triple bonds (e.g., propyne, 1-butyne, 1-pentyne,...). Based on earlier work on 2-butyne [Xu et al., J. Chem. Phys. 2012, 136, 154303], these features are assigned to excitation from the neutral highest occupied molecular orbital (HOMO) to a shape resonance with g (l = 4) charactermore » and approximate pi symmetry. This generic behavior results from the similarity of the HOMOs in all internal alkynes, as well as the similarity of the corresponding g pi virtual orbital in the continuum. Theoretical calculations of the absorption spectrum above the ionization threshold for the 2- and 3-alkynes show the presence of a shape resonance when the coupling between the two degenerate or nearly degenerate pi channels is included, with a dominant contribution from l = 4. These calculations thus confirm the qualitative arguments for the importance of the l = 4 continuum near threshold for internal alkynes, which should also apply to other linear internal alkynes and alkynyl radicals. The 1-alkynes do not have such high partial waves present in the shape resonance. The lower l partial waves in these systems are consistent with the broader features observed in the corresponding spectra.« less

Crystal and electronic structure of copper sulfides

NASA Astrophysics Data System (ADS)

Lukashev, Pavel

Copper sulfides with different copper concentration exist in mineral form ranging from CuS to Cu2S. Among these, chalcosite Cu 2S, and digenite Cu1.8S were the subject of extensive research for decades mainly because of their use as the absorber in photovoltaic cells. Yet; their electronic structure is poorly understood because their crystal structure is complex. Most of the results published so far report the semiconducting nature of these compounds with the energy band gap being in the range of 0.84 to 1.9 eV. The crystal structure consists of a close-packed lattice of S with mobile Cu occupying various types of interstitial sites with a statistical distribution depending on temperature. In this thesis we present the first computational study of their electronic band structure. Initially, we investigated the simpler antifluorite structure. Both local density approximation (LDA) and self-consistent quasiparticle GW calculations with the full-potential linearized muffin-tin orbital method give a semimetallic band structure. Inspection of the nature of the bands shows that the lowest conduction band is mainly Cu-s-like except right near the center of the Brillouin zone where a Cu-s-like state lies about 1 eV below the valence band maximum. Significantly, in GW calculations, this state shifts up by several 0.1 eV but not sufficiently to open a gap. A random distortion of the Cu atoms from the perfect antifluorite positions is found to break the degeneracy of the d state at the Gamma-point and thus opens up a small gap of about 0.1 eV in LDA. As our next step we constructed supercell models for the cubic and hexagonal phases with the Cu positions determined by a weighted random number generator. The low temperature monoclinic phase was also studied. The computed total energies of these structures follow the same order as the reported phases with increasing temperatures. All these models gave similar small band gaps of order 0.1-0.2 eV. However, their conduction band is now mainly s-like and addition of an expected Cu-s level shift opens the gap to about 0.5 eV. Some simpler hexagonal model structures gave slightly larger band gap but were found to be unrealistic. The optical absorption data all show a strong intraband absorption with a minimum in absorption at about 1 eV. Our calculations suggest a significantly lower gap of order 0.5 eV with low absorption cross section, the true nature of which is masked by the free carrier absorption. As part of our study of the related Cu-compounds, we analyzed the quasiparticle effects beyond LDA obtained from a GW calculation on the effective masses and Kohn-Luttinger hamiltonian parameters for CuBr.

The role of relativity in the optical response of gold within the time-dependent current-density-functional theory.

PubMed

Romaniello, P; de Boeij, P L

2005-04-22

We included relativistic effects in the formulation of the time-dependent current-density-functional theory for the calculation of linear response properties of metals [P. Romaniello and P. L. de Boeij, Phys. Rev. B (to be published)]. We treat the dominant scalar-relativistic effects using the zeroth-order regular approximation in the ground-state density-functional theory calculations, as well as in the time-dependent response calculations. The results for the dielectric function of gold calculated in the spectral range of 0-10 eV are compared with experimental data reported in literature and recent ellipsometric measurements. As well known, relativistic effects strongly influence the color of gold. We find that the onset of interband transitions is shifted from around 3.5 eV, obtained in a nonrelativistic calculation, to around 1.9 eV when relativity is included. With the inclusion of the scalar-relativistic effects there is an overall improvement of both real and imaginary parts of the dielectric function over the nonrelativistic ones. Nevertheless some important features in the absorption spectrum are not well reproduced, but can be explained in terms of spin-orbit coupling effects. The remaining deviations are attributed to the underestimation of the interband gap (5d-6sp band gap) in the local-density approximation and to the use of the adiabatic local-density approximation in the response calculation.

Predicting the Shifts of Absorption Maxima of Azulene Derivatives Using Molecular Modeling and ZINDO CI Calculations of UV-Vis Spectra

ERIC Educational Resources Information Center

Patalinghug, Wyona C.; Chang, Maharlika; Solis, Joanne

2007-01-01

The deep blue color of azulene is drastically changed by the addition of substituents such as CH[subscript 3], F, or CHO. Computational semiempirical methods using ZINDO CI are used to model azulene and azulene derivatives and to calculate their UV-vis spectra. The calculated spectra are used to show the trends in absorption band shifts upon…

Absorption Of Crushing Energy In Square Composite Tubes

NASA Technical Reports Server (NTRS)

Farley, Gary L.

1992-01-01

Report describes investigation of crash-energy-absorbing capabilities of square-cross-section tubes of two matrix/fiber composite materials. Both graphite/epoxy and Kevlar/epoxy tubes crushed in progressive and stable manner. Ratio between width of cross section and thickness of wall determined to affect energy-absorption significantly. As ratio decreases, energy-absorption capability increases non-linearly. Useful in building energy-absorbing composite structures.

Nonlinearly enhanced linear absorption under filamentation in mid-infrared (Conference Presentation)

NASA Astrophysics Data System (ADS)

Shipilo, Daniil; Panov, Nicolay; Andreeva, Vera; Kosareva, Olga G.; Saletski, Alexander M.; Xu, Huai-Liang; Polynkin, Pavel

2017-05-01

The mid-infrared OPCPA-based laser facilities have recently reached the critical power for self-focusing in air [1]. This ensures the demonstration of the major difference between the mid- and near-infrared filamentation in air: the odd optical harmonics, harshly suppressed by the material dispersion and phase-mismatch in the near-infrared (800 nm), gain reliable energies in the mid-infrared (3.9 µm) filament [1,2]. Another issue that makes mid-infrared filamentation different from the near-infrared one is a lot of molecular vibrational lines belonging to atmospheric constituents and located in the mid-infrared range [3]. As the result the mid-infrared region of interest becomes subdivided into the bands of normal and anomalous dispersion, the former of which leads to the pulse splitting in temporal domain, while the latter produces the confined light bullet. We simulate the 3.9-µm filamentation using Forward Maxwell equation. We include the tunnel ionization and transient photocurrent as the collapse arresting mechanism, which balances dynamically the instantaneous third-order medium response (similarly to 800-nm filamentation). The key feature that allows us to quantify the losses due to absorption bands is the accurate account of the complex linear absorption index. The absorption index obtained from Mathar model [3] is interpolated to the fine frequency grid (step of about 0.1 THz), and the refractive index is matched according to Kramers-Krönig relations [4]. If the initial Gaussian pulse has a center wavelength of 3.9 µm and a duration of 80 fs FWHM, the energy loss in the carbon dioxide (CO_2) absorption band at 4.3 µm is about 1% in the linear propagation regime. But when we take the 80-mJ pulse (about 3 critical powers for self-focusing), the Kerr-induced spectral broadening develops significantly before the clamping level of intensity is reached. In the collimated beam geometry about 2% of the initial pulse energy is absorbed on the CO_2 band before the filament is formed. In the developed filament all the partial losses due to plasma, harmonic generation and absorption on vibrational lines grow up rapidly with the propagation distance, and the absorption on vibrational lines overwhelms all the rest ones. Indeed the new mechanism is revealed - the linear absorption is enhanced by the nonlinear spectral broadening. Thus, the nonlinearly enhanced linear absorption (NELA) is formed. The rotational transitions are estimated to consume as much energy as the free electron generation mechanism [5], which is less than NELA for 3.9-µm filament. In conclusion, in the 3.9-µm filament the excitations of molecular absorption lines are estimated to provide the major optical losses in the atmosphere as compared with plasma and high-frequency conversion. [1] A. V. Mitrofanov et al., Sci. Rep. 5, 8368 (2015). [2] P. Panagiotopoulos et al., Nat. Photonics 9, 543 (2015). [3] R. J. Mathar, Appl. Opt. 43, 928 (2004). [4] N. A. Panov et al., Phys. Rev. A 94, 041801 (2016). [5] S. Zahedpour et al., Phys. Rev. Lett. 112, 143601 (2014).

Calculation tool for transported geothermal energy using two-step absorption process

DOE Data Explorer

Kyle Gluesenkamp

2016-02-01

This spreadsheet allows the user to calculate parameters relevant to techno-economic performance of a two-step absorption process to transport low temperature geothermal heat some distance (1-20 miles) for use in building air conditioning. The parameters included are (1) energy density of aqueous LiBr and LiCl solutions, (2) transportation cost of trucking solution, and (3) equipment cost for the required chillers and cooling towers in the two-step absorption approach. More information is available in the included public report: "A Technical and Economic Analysis of an Innovative Two-Step Absorption System for Utilizing Low-Temperature Geothermal Resources to Condition Commercial Buildings"

Intra- and inter-atomic optical transitions of Fe, Co, and Ni ferrocyanides studied using first-principles many-electron calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Watanabe, Shinta, E-mail: s-watanabe@nucl.nagoya-u.ac.jp, E-mail: j-onoe@nucl.nagoya-u.ac.jp; Sawada, Yuki; Nakaya, Masato

We have investigated the electronic structures and optical properties of Fe, Co, and Ni ferrocyanide nanoparticles using first-principles relativistic many-electron calculations. The overall features of the theoretical absorption spectra for Fe, Ni, and Co ferrocyanides calculated using a first-principles many-electron method well reproduced the experimental one. The origins of the experimental absorption spectra were clarified by performing a configuration analysis based on the many-electron wave functions. For Fe ferrocyanide, the experimental absorption peaks originated from not only the charge-transfer transitions from Fe{sup 2+} to Fe{sup 3+} but also the 3d-3d intra-transitions of Fe{sup 3+} ions. In addition, the spin crossovermore » transition of Fe{sup 3+} predicted by the many-electron calculations was about 0.24 eV. For Co ferrocyanide, the experimental absorption peaks were mainly attributed to the 3d-3d intra-transitions of Fe{sup 2+} ions. In contrast to the Fe and Co ferrocyanides, Ni ferrocyanide showed that the absorption peaks originated from the 3d-3d intra-transitions of Ni{sup 3+} ions in a low-energy region, while from both the 3d-3d intra-transitions of Fe{sup 2+} ions and the charge-transfer transitions from Fe{sup 2+} to Ni{sup 3+} in a high-energy region. These results were quite different from those of density-functional theory (DFT) calculations. The discrepancy between the results of DFT calculations and those of many-electron calculations suggested that the intra- and inter-atomic transitions of transition metal ions are significantly affected by the many-body effects of strongly correlated 3d electrons.« less

Photophysics of C60 Colloids

DTIC Science & Technology

2012-11-28

strong linear absorption giving rise to thermionic emission, resulting in avalanche ionization and thus, nanoplasmas that absorb and scatter the...point of water is reached before the sublimation point of carbon black. If nanoplasmas are the source of the nonlinear absorption seen in CBS-1, then

Measurement of natural radionuclides in phosphgypsum using an anti-cosmic gamma-ray spectrometer.

PubMed

Ferreux, Laurent; Moutard, Gérard; Branger, Thierry

2009-05-01

Gamma-ray spectrometry measurements have been carried out to determine the activity of natural radionuclides in a phosphogypsum sample included in a specific tight container. The gamma spectrometer includes an N-type coaxial high-purity germanium (HPGe) detector equipped with an anti-cosmic system. This measurement required the determination of linear attenuation coefficients of phosphogypsum to calculate self-absorption correction between efficiency calibration conditions and measurement ones. The results are given for the three natural chains and for (40)K, in term of specific activity/g of dry material, ranging from a few Bq kg(-1) to a few hundreds Bq kg(-1). The equilibrium within the different families and the (235)U/(238)U ratio are discussed.

Time domain simulation of harmonic ultrasound images and beam patterns in 3D using the k-space pseudospectral method.

PubMed

Treeby, Bradley E; Tumen, Mustafa; Cox, B T

2011-01-01

A k-space pseudospectral model is developed for the fast full-wave simulation of nonlinear ultrasound propagation through heterogeneous media. The model uses a novel equation of state to account for nonlinearity in addition to power law absorption. The spectral calculation of the spatial gradients enables a significant reduction in the number of required grid nodes compared to finite difference methods. The model is parallelized using a graphical processing unit (GPU) which allows the simulation of individual ultrasound scan lines using a 256 x 256 x 128 voxel grid in less than five minutes. Several numerical examples are given, including the simulation of harmonic ultrasound images and beam patterns using a linear phased array transducer.

Refractive index dependence of L3 photonic crystal nano-cavities.

PubMed

Adawi, A M; Chalcraft, A R; Whittaker, D M; Lidzey, D G

2007-10-29

We model the optical properties of L3 photonic crystal nano-cavities as a function of the photonic crystal membrane refractive index n using a guided mode expansion method. Band structure calculations revealed that a TE-like full band-gap exists for materials of refractive index as low as 1.6. The Q-factor of such cavities showed a super-linear increase with refractive index. By adjusting the relative position of the cavity side holes, the Q-factor was optimised as a function of the photonic crystal membrane refractive index n over the range 1.6 to 3.4. Q-factors in the range 3000-8000 were predicted from absorption free materials in the visible range with refractive index between 2.45 and 2.8.

Coherent Perfect Rotation

NASA Astrophysics Data System (ADS)

Crescimanno, Michael; Dawson, Nathan; Andrews, James

2012-04-01

Two classes of conservative, linear, optical rotary effects (optical activity and Faraday rotation) are distinguished by their behavior under time reversal. In analogy with coherent perfect absorption, where counterpropagating light fields are controllably converted into other degrees of freedom, we show that in a linear-conservative medium only time-odd (Faraday) rotation is capable of coherent perfect rotation, by which we mean the complete transfer of counterpropagating coherent light fields into their orthogonal polarization. This highlights the necessity of time reversal odd processes (not just absorption) and coherence in perfect mode conversion and may inform device design.

Sulfates as chromophores for multiwavelength photoacoustic imaging phantoms

NASA Astrophysics Data System (ADS)

Fonseca, Martina; An, Lu; Beard, Paul; Cox, Ben

2017-12-01

As multiwavelength photoacoustic imaging becomes increasingly widely used to obtain quantitative estimates, the need for validation studies conducted on well-characterized experimental phantoms becomes ever more pressing. One challenge that such studies face is the design of stable, well-characterized phantoms and absorbers with properties in a physiologically realistic range. This paper performs a full experimental characterization of aqueous solutions of copper and nickel sulfate, whose properties make them close to ideal as chromophores in multiwavelength photoacoustic imaging phantoms. Their absorption varies linearly with concentration, and they mix linearly. The concentrations needed to yield absorption values within the physiological range are below the saturation limit. The shape of their absorption spectra makes them useful analogs for oxy- and deoxyhemoglobin. They display long-term photostability (no indication of bleaching) as well as resistance to transient effects (no saturable absorption phenomena), and are therefore suitable for exposure to typical pulsed photoacoustic light sources, even when exposed to the high number of pulses required in scanning photoacoustic imaging systems. In addition, solutions with tissue-realistic, predictable, and stable scattering can be prepared by mixing sulfates and Intralipid, as long as an appropriate emulsifier is used. Finally, the Grüneisen parameter of the sulfates was found to be larger than that of water and increased linearly with concentration.

Theoretical study on Curcumin: A comparison of calculated spectroscopic properties with NMR, UV vis and IR experimental data

NASA Astrophysics Data System (ADS)

Benassi, Rois; Ferrari, Erika; Lazzari, Sandra; Spagnolo, Ferdinando; Saladini, Monica

2008-12-01

The main target of this study is a high-level computational analysis of Curcumin, employing DFT approach with two different sets of basis functions (B3LYP/6-31G ∗ and B3LYP/6-311G ∗∗). Accurate quantum mechanical studies, both in vacuum and in methanol medium, are carried out with the aim to analyze the conformational equilibria, to find the most stable equilibrium structure and to define the nature of the molecular orbitals, fundamental to explain Curcumin binding characteristic. Our theoretical calculations, performed at B3LYP/6-31G ∗ and B3LYP/6-311G ∗∗ levels both in vacuum and in methanol medium, confirm that the keto-enolic forms are more stable than the di-keto one, whose extremely low population suggests that this structure should not influence Curcumin properties. Keto-enolic form C results the most stable, independently on calculation level and solvent (methanol) effect. HOMO and LUMO molecular orbitals are calculated for all the structures with the two sets of basis with very similar results. MEPs show that the negative charge is localized on the oxygen atoms, which, in the keto-enolic forms, point in the same direction enabling metal coordination. NMR, UV-vis and FT-IR experimental data are employed in the comparison with electronic and conformational properties of Curcumin resulting from theoretical calculations. The two different calculation levels (B3LYP/6-31G ∗ and B3LYP/6-311G ∗∗) give very similar results. Good linear correlations between the experimental 1H and 13C NMR chemical shifts ( δexp), in methanol- d4 (MeOD) and DMSO- d6 (DMSO), and calculated magnetic isotropic shielding tensors ( σcalc) are found ( δexp = a · σcalc + b). A good prediction of UV-vis experimental maximum absorption ( λmax) on the basis of conformer populations is obtained. A linear relation with a good correlation coefficient is observed plotting the FT-IR experimental wavenumbers vs . the calculated ones, allowing to predict FT-IR spectra.

Temperature nonuniformity occurring during the cooling process of a KDP crystal and its effects on second-harmonic generation.

PubMed

Liang, Yingchun; Su, Ruifeng; Lu, Lihua; Liu, Haitao

2014-08-10

The temperature nonuniformity occurring during the cooling process of a KDP crystal is studied, along with its effects on the second-harmonic generation (SHG) of a high-average-power laser. A comprehensive model is proposed incorporating principles of thermodynamics, mechanics, and optics, and it is applied to investigate the temperature nonuniformity and its effects. The temperature rise caused by linear absorption is calculated, while the temperature nonuniformity occurring during the cooling process is analyzed using the finite-element method (FEM). The stress induced by the nonuniformity is then studied using the FEM, and the trend of its change is determined. Moreover, the changes in refractive index caused by the stress are calculated, the results of which are used to determine the variations in the induced phase mismatch. The SHG efficiency considering the phase mismatch is eventually obtained by solving the coupling wave equations. The results demonstrate that the temperature nonuniformity has negative effects on the SHG efficiency.

Titanium trisulfide (TiS3): a 2D semiconductor with quasi-1D optical and electronic properties

PubMed Central

Island, Joshua O.; Biele, Robert; Barawi, Mariam; Clamagirand, José M.; Ares, José R.; Sánchez, Carlos; van der Zant, Herre S. J.; Ferrer, Isabel J.; D’Agosta, Roberto; Castellanos-Gomez, Andres

2016-01-01

We present characterizations of few-layer titanium trisulfide (TiS3) flakes which, due to their reduced in-plane structural symmetry, display strong anisotropy in their electrical and optical properties. Exfoliated few-layer flakes show marked anisotropy of their in-plane mobilities reaching ratios as high as 7.6 at low temperatures. Based on the preferential growth axis of TiS3 nanoribbons, we develop a simple method to identify the in-plane crystalline axes of exfoliated few-layer flakes through angle resolved polarization Raman spectroscopy. Optical transmission measurements show that TiS3 flakes display strong linear dichroism with a magnitude (transmission ratios up to 30) much greater than that observed for other anisotropic two-dimensional (2D) materials. Finally, we calculate the absorption and transmittance spectra of TiS3 in the random-phase-approximation (RPA) and find that the calculations are in qualitative agreement with the observed experimental optical transmittance. PMID:26931161

Average receiving scaling of the weighted polygon Koch networks with the weight-dependent walk

NASA Astrophysics Data System (ADS)

Ye, Dandan; Dai, Meifeng; Sun, Yanqiu; Shao, Shuxiang; Xie, Qi

2016-09-01

Based on the weighted Koch networks and the self-similarity of fractals, we present a family of weighted polygon Koch networks with a weight factor r(0 < r ≤ 1) . We study the average receiving time (ART) on weight-dependent walk (i.e., the walker moves to any of its neighbors with probability proportional to the weight of edge linking them), whose key step is to calculate the sum of mean first-passage times (MFPTs) for all nodes absorpt at a hub node. We use a recursive division method to divide the weighted polygon Koch networks in order to calculate the ART scaling more conveniently. We show that the ART scaling exhibits a sublinear or linear dependence on network order. Thus, the weighted polygon Koch networks are more efficient than expended Koch networks in receiving information. Finally, compared with other previous studies' results (i.e., Koch networks, weighted Koch networks), we find out that our models are more general.

Electronic and optical properties of graphene-like InAs: An ab initio study

NASA Astrophysics Data System (ADS)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Electronic structure and x-ray magnetic circular dichroism in Mn-doped topological insulators Bi2Se3 and Bi2Te3

NASA Astrophysics Data System (ADS)

Antonov, V. N.; Bekenov, L. V.; Uba, S.; Ernst, A.

2017-12-01

We studied the structural, electronic, and magnetic properties of Mn-doped topological insulators Bi2Se3 and Bi2Te3 within the density-functional theory (DFT) using the generalized gradient approximation (GGA) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method. The x-ray absorption spectra (XAS) and x-ray magnetic circular dichroism at the Mn K and L2 ,3 edges were investigated theoretically from first principles. The calculated results are in good agreement with experimental data. The complex fine structure of the Mn L2 ,3 XAS in Mn-doped Bi2Se3 and Bi2Te3 was found to be not compatible with a pure Mn3 + valency state. Its interpretation demands mixed valent states. The theoretically calculated x-ray emission spectra at the Mn K and L2 ,3 edges are also presented and analyzed.

Use of Inert Gases and Carbon Monoxide to Study the Possible Influence of Countercurrent Exchange on Passive Absorption from the Small Bowel

PubMed Central

Bond, John H.; Levitt, David G.; Levitt, Michael D.

1974-01-01

The purpose of the present study was to quantitate the influence of countercurrent exchange on passive absorption of highly diffusible substances from the small intestine of the rabbit. The absorption of carbon monoxide, which is tightly bound to hemoglobin and therefore cannot exchange, was compared to the absorption of four unbound gases (H2, He, CH4, and 133Xe), which should exchange freely. The degree to which the observed absorption of the unbound gases falls below that predicted from CO absorption should provide a quantitative measure of countercurrent exchange. CO uptake at high luminal Pco is flow-limited and, assuming that villus and central hemoglobin concentrations are equal, the flow that equilibrates with CO (Fco) was calculated to equal 7.24 ml/min/100 g. The observed absorption rate of the unbound gases was from two to four times greater than would have been predicted had their entire uptake been accounted for by equilibration with Fco. This is the opposite of what would occur if countercurrent exchange retarded absorption of the unbound gases. The unbound gases have both flow- and diffusion-limited components, and Fco should account for only the fraction of absorption that is flow limited. A simple model of perfusion and diffusion made it possible to calculate the fraction of the total uptake of unbound gases that was flow limited. This fraction of the total observed absorption rate was still about 1.8 times greater than predicted by CO absorption. A possible explanation for this discrepancy is that plasma skimming reduces the hemoglobin of villus blood to about 60% of that of central blood. Thus, Fco is actually about 1.7 times greater than initially calculated, and with this correction, there is close agreement between the predicted and observed rates of absorption of each of the unbound gases. We conclude that countercurrent exchange does not influence passive absorption under the conditions of this study. PMID:4436431

Template-directed synthesis of linear porphyrin oligomers: classical, Vernier and mutual Vernier† †Electronic supplementary information (ESI) available: Synthesis and characterization of new compounds, ladder complexes, UV-vis-NIR titrations and binding data for reference compounds and for the formation of linear oligomer complexes, calculation of effective molarities, analytical GPC calibration and molar absorption coefficients. See DOI: 10.1039/c6sc05355f Click here for additional data file.

PubMed Central

Kamonsutthipaijit, Nuntaporn

2017-01-01

Three different types of template-directed syntheses of linear porphyrin oligomers are presented. In the classical approach the product has the same number of binding sites as the template, whereas in Vernier reactions the product has the lowest common multiple of the numbers of binding sites in the template and the building block. Mutual Vernier templating is like Vernier templating except that both strands of the Vernier complex undergo coupling simultaneously, so that it becomes impossible to say which is the ‘template’ and which is the ‘building block’. The template-directed synthesis of monodisperse linear oligomers is more difficult than that of cyclic oligomers, because the products of linear templating have reactive ends. All three types of templating are demonstrated here, and used to prepare a nickel(ii) porphyrin dodecamer with 4-pyridyl substituents on all twelve porphyrin units. The stabilities and cooperativities of the double-strand complexes involved in these reactions were investigated by UV-vis-NIR titration. The four-rung ladder duplex has a stability constant of about 2 × 1018 M–1 in dichloromethane at 298 K. PMID:28553508

Solvent and structural effects on the spectral shifts of 5-(substituted phenylazo)-3-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-pyridones

NASA Astrophysics Data System (ADS)

Mirković, Jelena M.; Božić, Bojan Đ.; Mutavdžić, Dragosav R.; Ušćumlić, Gordana S.; Mijin, Dušan Ž.

2014-11-01

Spectral properties, solvatochromism and azo-hydrazone tautomerism of ten 5-(substituted phenylazo)-3-cyano-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-pyridones in twenty-two solvents are investigated. For quantitative evaluation of the solvent effects on the UV-vis absorption maxima, the principles of the linear solvation energy relationships are used, i.e. models proposed by Kamlet-Taft and Catalán. Linear free energy relationships are applied to the UV-vis absorption spectra and correlation of absorption frequencies with Hammett substituent constants are performed. Furthermore, the influence of the electronic nature of the substituents on 1H and 13C NMR shifts is investigated by simple and extended Hammett equations, as well as by Swain-Lupton equation.

Origin of the Absorption Band of Bromophenol Blue in Acidic and Basic pH: Insight from a Combined Molecular Dynamics and TD-DFT/MM Study.

PubMed

Chattopadhyaya, M; Murugan, N Arul; Rinkevicius, Zilvinas

2016-09-15

We study the linear and nonlinear optical properties of a well-known acid-base indicator, bromophenol blue (BPB), in aqueous solution by employing static and integrated approaches. In the static approach, optical properties have been calculated using time-dependent density functional theory (TD-DFT) on the fully relaxed geometries of the neutral and different unprotonated forms of BPB. Moreover, both closed and open forms of BPB were considered. In the integrated approach, the optical properties have been computed over many snapshots extracted from molecular dynamics simulation using a hybrid time-dependent density functional theory/molecular mechanics approach. The static approach suggests closed neutral ⇒ anionic interconversion as the dominant mechanism for the red shift in the absorption spectra of BPB due to a change from acidic to basic pH. It is found by employing an integrated approach that the two interconversions, namely open neutral ⇒ anionic and open neutral ⇒ dianionic, can contribute to the pH-dependent shift in the absorption spectra of BPB. Even though both static and integrated approaches reproduce the pH-dependent red shift in the absorption spectra of BPB, the latter one is suitable to determine both the spectra and spectral broadening. Finally, the computed static first hyperpolarizability for various protonated and deprotonated forms of BPB reveals that this molecule can be used as a nonlinear optical probe for pH sensing in addition to its highly exploited use as an optical probe.

A surface renewal model for unsteady-state mass transfer using the generalized Danckwerts age distribution function.

PubMed

Horvath, Isabelle R; Chatterjee, Siddharth G

2018-05-01

The recently derived steady-state generalized Danckwerts age distribution is extended to unsteady-state conditions. For three different wind speeds used by researchers on air-water heat exchange on the Heidelberg Aeolotron, calculations reveal that the distribution has a sharp peak during the initial moments, but flattens out and acquires a bell-shaped character with process time, with the time taken to attain a steady-state profile being a strong and inverse function of wind speed. With increasing wind speed, the age distribution narrows significantly, its skewness decreases and its peak becomes larger. The mean eddy renewal time increases linearly with process time initially but approaches a final steady-state value asymptotically, which decreases dramatically with increased wind speed. Using the distribution to analyse the transient absorption of a gas into a large body of liquid, assuming negligible gas-side mass-transfer resistance, estimates are made of the gas-absorption and dissolved-gas transfer coefficients for oxygen absorption in water at 25°C for the three different wind speeds. Under unsteady-state conditions, these two coefficients show an inverse behaviour, indicating a heightened accumulation of dissolved gas in the surface elements, especially during the initial moments of absorption. However, the two mass-transfer coefficients start merging together as the steady state is approached. Theoretical predictions of the steady-state mass-transfer coefficient or transfer velocity are in fair agreement (average absolute error of prediction = 18.1%) with some experimental measurements of the same for the nitrous oxide-water system at 20°C that were made in the Heidelberg Aeolotron.

New way of body composition analysis using total body electrical conductivity method

NASA Astrophysics Data System (ADS)

Piasecki, Wojciech; Koteja, Pawel; Weiner, January; Froncisz, Wojciech

1995-04-01

Traditional methods of measuring total body water and fat content of animals that require sacrificing specimens are generally unacceptable when endangered species, or large animal sizes, or humans are involved. These methods are also unsuitable for following changes of fat and water content in individuals. An alternative method, based on the nonresonant absorption of a rf electromagnetic field has been used for constructing a new body composition analyzer. As the electrical conductivity of lipids is approximately 20 times lower than that of lean tissues, the rf power absorbed by the animal provides information which enables one to calculate the lean body mass and total body water. The new instrument measures rf power absorbed by an animal by measuring the quality factor (Q) of the resonant circuit with an animal placed inside the coil. Numerical calculations of the rf power absorbed by a cylindrical object containing 0.9% NaCl aqueous solution have also been performed. Experimental values confirmed the calculated dependence of the absorbed power on the cylinder radius. The device built has been calibrated on 9 males and 11 females of laboratory mice. The amount of lipids was then measured by ether extraction. The relation between instrument reading, which is proportional to the power absorption, and lean body mass (LBM) or water mass (WM) was linear and highly significant: the simple regression coefficients of determination were 0.983 for LBM, and 0.990 for WM (p<0.001). It has been found that for an individual animal with a body mass ranging from 15.9 to 40.7 g, the accuracy of measurement was ±1.6 g for LBM and ±1 g for WM.

Pressure broadening of the electric dipole and Raman lines of CO2 by argon: Stringent test of the classical impact theory at different temperatures on a benchmark system

NASA Astrophysics Data System (ADS)

Ivanov, Sergey V.; Buzykin, Oleg G.

2016-12-01

A classical approach is applied to calculate pressure broadening coefficients of CO2 vibration-rotational spectral lines perturbed by Ar. Three types of spectra are examined: electric dipole (infrared) absorption; isotropic and anisotropic Raman Q branches. Simple and explicit formulae of the classical impact theory are used along with exact 3D Hamilton equations for CO2-Ar molecular motion. The calculations utilize vibrationally independent most accurate ab initio potential energy surface (PES) of Hutson et al. expanded in Legendre polynomial series up to lmax = 24. New improved algorithm of classical rotational frequency selection is applied. The dependences of CO2 half-widths on rotational quantum number J up to J=100 are computed for the temperatures between 77 and 765 K and compared with available experimental data as well as with the results of fully quantum dynamical calculations performed on the same PES. To make the picture complete, the predictions of two independent variants of the semi-classical Robert-Bonamy formalism for dipole absorption lines are included. This method. however, has demonstrated poor accuracy almost for all temperatures. On the contrary, classical broadening coefficients are in excellent agreement both with measurements and with quantum results at all temperatures. The classical impact theory in its present variant is capable to produce quickly and accurately the pressure broadening coefficients of spectral lines of linear molecules for any J value (including high Js) using full-dimensional ab initio - based PES in the cases where other computational methods are either extremely time consuming (like the quantum close coupling method) or give erroneous results (like semi-classical methods).

First-principles energy band calculation of Ruddlesden–Popper compound Sr{sub 3}Sn{sub 2}O{sub 7} using modified Becke–Johnson exchange potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamimura, Sunao, E-mail: kamimura-sunao@che.kyutech.ac.jp; National Institute of Advanced Industrial Science and Technology; Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan

The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainlymore » consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.« less

Multiphoton dissociation and thermal unimolecular reactions induced by infrared lasers. [REAMPA code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dai, H.L.

1981-04-01

Multiphoton dissociation (MPD) of ethyl chloride was studied using a tunable 3.3 ..mu..m laser to excite CH stretches. The absorbed energy increases almost linearly with fluence, while for 10 ..mu..m excitation there is substantial saturation. Much higher dissociation yields were observed for 3.3 ..mu..m excitation than for 10 ..mu..m excitation, reflecting bottlenecking in the discrete region of 10 ..mu..m excitation. The resonant nature of the excitation allows the rate equations description for transitions in the quasicontinuum and continuum to be extended to the discrete levels. Absorption cross sections are estimated from ordinary ir spectra. A set of cross sections whichmore » is constant or slowly decreasing with increasing vibrational excitation gives good fits to both absorption and dissociation yield data. The rate equations model was also used to quantitatively calculate the pressure dependence of the MPD yield of SF/sub 6/ caused by vibrational self-quenching. Between 1000-3000 cm/sup -1/ of energy is removed from SF/sub 6/ excited to approx. > 60 kcal/mole by collision with a cold SF/sub 6/ molecule at gas kinetic rate. Calculation showed the fluence dependence of dissociation varies strongly with the gas pressure. Infrared multiphoton excitation was applied to study thermal unimolecular reactions. With SiF/sub 4/ as absorbing gas for the CO/sub 2/ laser pulse, transient high temperature pulses were generated in a gas mixture. IR fluorescence from the medium reflected the decay of the temperature. The activation energy and the preexponential factor of the reactant dissociation were obtained from a phenomenological model calculation. Results are presented in detail. (WHK)« less

Microwave-field-driven acoustic modes in DNA.

PubMed Central

Edwards, G S; Davis, C C; Saffer, J D; Swicord, M L

1985-01-01

The direct coupling of a microwave field to selected DNA molecules is demonstrated using standard dielectrometry. The absorption is resonant with a typical lifetime of 300 ps. Such a long lifetime is unexpected for DNA in aqueous solution at room temperature. Resonant absorption at fundamental and harmonic frequencies for both supercoiled circular and linear DNA agrees with an acoustic mode model. Our associated acoustic velocities for linear DNA are very close to the acoustic velocity of the longitudinal acoustic mode independently observed on DNA fibers using Brillouin spectroscopy. The difference in acoustic velocities for supercoiled circular and linear DNA is discussed in terms of solvent shielding of the nonbonded potentials in DNA. Images FIGURE 5 FIGURE 6 FIGURE 7 PMID:3893557

Designing a Broadband Pump for High-Quality Micro-Lasers via Modified Net Radiation Method.

PubMed

Nechayev, Sergey; Reusswig, Philip D; Baldo, Marc A; Rotschild, Carmel

2016-12-07

High-quality micro-lasers are key ingredients in non-linear optics, communication, sensing and low-threshold solar-pumped lasers. However, such micro-lasers exhibit negligible absorption of free-space broadband pump light. Recently, this limitation was lifted by cascade energy transfer, in which the absorption and quality factor are modulated with wavelength, enabling non-resonant pumping of high-quality micro-lasers and solar-pumped laser to operate at record low solar concentration. Here, we present a generic theoretical framework for modeling the absorption, emission and energy transfer of incoherent radiation between cascade sensitizer and laser gain media. Our model is based on linear equations of the modified net radiation method and is therefore robust, fast converging and has low complexity. We apply this formalism to compute the optimal parameters of low-threshold solar-pumped lasers. It is revealed that the interplay between the absorption and self-absorption of such lasers defines the optimal pump absorption below the maximal value, which is in contrast to conventional lasers for which full pump absorption is desired. Numerical results are compared to experimental data on a sensitized Nd 3+ :YAG cavity, and quantitative agreement with theoretical models is found. Our work modularizes the gain and sensitizing components and paves the way for the optimal design of broadband-pumped high-quality micro-lasers and efficient solar-pumped lasers.

Designing a Broadband Pump for High-Quality Micro-Lasers via Modified Net Radiation Method

PubMed Central

Nechayev, Sergey; Reusswig, Philip D.; Baldo, Marc A.; Rotschild, Carmel

2016-01-01

High-quality micro-lasers are key ingredients in non-linear optics, communication, sensing and low-threshold solar-pumped lasers. However, such micro-lasers exhibit negligible absorption of free-space broadband pump light. Recently, this limitation was lifted by cascade energy transfer, in which the absorption and quality factor are modulated with wavelength, enabling non-resonant pumping of high-quality micro-lasers and solar-pumped laser to operate at record low solar concentration. Here, we present a generic theoretical framework for modeling the absorption, emission and energy transfer of incoherent radiation between cascade sensitizer and laser gain media. Our model is based on linear equations of the modified net radiation method and is therefore robust, fast converging and has low complexity. We apply this formalism to compute the optimal parameters of low-threshold solar-pumped lasers. It is revealed that the interplay between the absorption and self-absorption of such lasers defines the optimal pump absorption below the maximal value, which is in contrast to conventional lasers for which full pump absorption is desired. Numerical results are compared to experimental data on a sensitized Nd3+:YAG cavity, and quantitative agreement with theoretical models is found. Our work modularizes the gain and sensitizing components and paves the way for the optimal design of broadband-pumped high-quality micro-lasers and efficient solar-pumped lasers. PMID:27924844

Water absorption characteristics and structural properties of rice for sake brewing.

PubMed

Mizuma, Tomochika; Kiyokawa, Yoshifumi; Wakai, Yoshinori

2008-09-01

This study investigated the water absorption curve characteristics and structural properties of rice used for sake brewing. The parameter values in the water absorption rate equation were calculated using experimental data. Differences between sample parameters for rice used for sake brewing and typical rice were confirmed. The water absorption curve for rice suitable for sake brewing showed a quantitatively sharper turn in the S-shaped water absorption curve than that of typical rice. Structural characteristics, including specific volume, grain density, and powdered density of polished rice, were measured by a liquid substitution method using a Gay-Lussac pycnometer. In addition, we calculated internal porosity from whole grain and powdered grain densities. These results showed that a decrease in internal porosity resulted from invasion of water into the rice grain, and that a decrease in the grain density affected expansion during the water absorption process. A characteristic S-shape water absorption curve for rice suitable for sake brewing was related to the existence of an invisible Shinpaku-like structure.

Intersubband absorption in Si(1-x)Ge(x/Si superlattices for long wavelength infrared detectors

NASA Technical Reports Server (NTRS)

Rajakarunanayake, Yasantha; Mcgill, Tom C.

1990-01-01

Researchers calculated the absorption strengths for intersubband transitions in n-type Si(1-x)Ge(x)/Si superlattices. These transitions can be used for the detection of long-wavelength infrared radiation. A significant advantage in Si(1-x)Ge(x)/Si supperlattice detectors is the ability to detect normally incident light; in Ga(1-x)Al(x)As/GaAs superlattices, intersubband absorption is possible only if the incident light contains a polarization component in the growth direction of the superlattice. Researchers present detailed calculation of absorption coefficients, and peak absorption wavelengths for (100), (111) and (110) Si(1-x)Ge(x)/Si superlattices. Peak absorption strengths of about 2000 to 6000 cm(exp -1) were obtained for typical sheet doping concentrations (approx. equals 10(exp 12)cm(exp -2)). Absorption comparable to that in Ga(1-x)Al(x)As/GaAs superlattice detectors, compatibility with existing Si technology, and the ability to detect normally incident light make these devices promising for future applications.

Coherent control of optical absorption and the energy transfer pathway of an infrared quantum dot hybridized with a VO2 nanoparticle

NASA Astrophysics Data System (ADS)

Hatef, Ali; Zamani, Naser; Johnston, William

2017-04-01

We systematically investigate the optical response of a semiconductor quantum dot (QD) hybridized with a vanadium dioxide nanoparticle (VO2NP) in the infrared (IR) region. The VO2NP features a semiconductor to metal phase change characteristic below and above a critical temperature that leads to an abrupt change in the particle’s optical properties. This feature means that the QD-VO2NP hybrid system can support the coherent coupling of exciton-polaritons and exciton-plasmon polaritons in the semiconductor and metal phases of the VO2NP, respectively. In our calculations, the VO2NP phase transition is modelled with a filling fraction (f), representing the fraction of the VO2NP in the metallic phase. The phase transition is driven by the hybrid system’s interaction with a continuous wave (CW) IR laser field. In this paper, we show how control over the filling fraction results in the enhancement or suppression of the QD’s linear absorption. These variations in the QD absorption is due to dramatic changes in the effective local field experienced by the QD and the non-radiative energy transfer from the QD to the VO2NP. The presented results have the potential to be applied to the design of thermal sensors at the nanoscale.

Exploitation of the UV Aerosol Index scattering angle dependence: Properties of Siberian smoke plumes

NASA Astrophysics Data System (ADS)

Penning de Vries, Marloes; Beirle, Steffen; Sihler, Holger; Wagner, Thomas

2017-04-01

The UV Aerosol Index (UVAI) is a simple measure of aerosols from satellite that is particularly sensitive to elevated layers of absorbing particles. It has been determined from a range of instruments including TOMS, GOME-2, and OMI, for almost four decades and will be continued in the upcoming Sentinel missions S5-precursor, S4, and S5. Despite its apparent simplicity, the interpretation of UVAI is not straightforward, as it depends on aerosol abundance, absorption, and altitude in a non-linear way. In addition, UVAI depends on the geometry of the measurement (viewing angle, solar zenith and relative azimuth angles), particularly if viewing angles exceed 45 degrees, as is the case for OMI and TROPOMI (on S5-precursor). The dependence on scattering angle complicates the interpretation and further processing (e.g., averaging) of UVAI. In certain favorable cases, however, independent information on aerosol altitude and absorption may become available. We present a detailed study of the scatter angle dependence using SCIATRAN radiative transfer calculations. The model results were compared to observations of an extensive Siberian smoke plume, of which parts reached 10-12 km altitude. Due to its large extent and the high latitude, OMI observed the complete plume in five consecutive orbits under a wide range of scattering angles. This allowed us to deduce aerosol characteristics (absorption and layer height) that were compared with collocated CALIOP lidar measurements.

Semiempirical modeling of Ag nanoclusters: New parameters for optical property studies enable determination of double excitation contributions to plasmonic excitation

DOE PAGES

Gieseking, Rebecca L.; Ratner, Mark A.; Schatz, George C.

2016-06-03

Quantum mechanical studies of Ag nanoclusters have shown that plasmonic behavior can be modeled in terms of excited states where collectivity among single excitations leads to strong absorption. However, new computational approaches are needed to provide understanding of plasmonic excitations beyond the single-excitation level. We show that semiempirical INDO/CI approaches with appropriately selected parameters reproduce the TD-DFT optical spectra of various closed-shell Ag clusters. The plasmon-like states with strong optical absorption comprise linear combinations of many singly excited configurations that contribute additively to the transition dipole moment, whereas all other excited states show significant cancellation among the contributions to themore » transition dipole moment. The computational efficiency of this approach allows us to investigate the role of double excitations at the INDO/SDCI level. The Ag cluster ground states are stabilized by slight mixing with doubly excited configurations, but the plasmonic states generally retain largely singly excited character. The consideration of double excitations in all cases improves the agreement of the INDO/CI absorption spectra with TD-DFT, suggesting that the SDCI calculation effectively captures some of the ground-state correlation implicit in DFT. Furthermore, these results provide the first evidence to support the commonly used assumption that single excitations are in many cases sufficient to describe the optical spectra of plasmonic excitations quantum mechanically.« less

Effect of antimony (Sb) addition on the linear and non-linear optical properties of amorphous Ge-Te-Sb thin films

NASA Astrophysics Data System (ADS)

Kumar, P.; Kaur, J.; Tripathi, S. K.; Sharma, I.

2017-12-01

Non-crystalline thin films of Ge20Te80-xSbx (x = 0, 2, 4, 6, 10) systems were deposited on glass substrate using thermal evaporation technique. The optical coefficients were accurately determined by transmission spectra using Swanepoel envelope method in the spectral region of 400-1600 nm. The refractive index was found to increase from 2.38 to 2.62 with the corresponding increase in Sb content over the entire spectral range. The dispersion of refractive index was discussed in terms of the single oscillator Wemple-DiDomenico model. Tauc relation for the allowed indirect transition showed decrease in optical band gap. To explore non-linearity, the spectral dependence of third order susceptibility of a-Ge-Te-Sb thin films was evaluated from change of index of refraction using Miller's rule. Susceptibility values were found to enhance rapidly from 10-13 to 10-12 (esu), with the red shift in the absorption edge. Non-linear refractive index was calculated by Fourier and Snitzer formula. The values were of the order of 10-12 esu. At telecommunication wavelength, these non-linear refractive index values showed three orders higher than that of silica glass. Dielectric constant and optical conductivity were also reported. The prepared Sb doped thin films on glass substrate with observed improved functional properties have a noble prospect in the application of nonlinear optical devices and might be used for a high speed communication fiber. Non-linear parameters showed good agreement with the values given in the literature.

Linear and Non-Linear Thermal Lens Signal of the Fifth C-H Vibrational Overtone of Naphthalene in Liquid Solutions of Hexane

NASA Astrophysics Data System (ADS)

Manzanares, Carlos; Diaz, Marlon; Barton, Ann; Nyaupane, Parashu R.

2017-06-01

The thermal lens technique is applied to vibrational overtone spectroscopy of solutions of naphthalene in n-hexane. The pump and probe thermal lens technique is found to be very sensitive for detecting samples of low composition (ppm) in transparent solvents. In this experiment two different probe lasers: one at 488 nm and another 568 nm were used. The C-H fifth vibrational overtone spectrum of benzene is detected at room temperature for different concentrations. A plot of normalized integrated intensity as a function of concentration of naphthalene in solution reveals a non-linear behavior at low concentrations when using the 488 nm probe and a linear behavior over the entire range of concentrations when using the 568 nm probe. The non-linearity cannot be explained assuming solvent enhancement at low concentrations. A two color absorption model that includes the simultaneous absorption of the pump and probe lasers could explain the enhanced magnitude and the non-linear behavior of the thermal lens signal. Other possible mechanisms will also be discussed.

Classical Calculations of Scattering Signatures from a Gravitational Singularity or the Scattering and Absorption Cross-Sections of a Black Hole

NASA Astrophysics Data System (ADS)

Difilippo, Felix C.

2012-09-01

Within the context of general relativity theory we calculate, analytically, scattering signatures around a gravitational singularity: angular and time distributions of scattered massive objects and photons and the time and space modulation of Doppler effects. Additionally, the scattering and absorption cross sections for the gravitational interactions are calculated. The results of numerical simulations of the trajectories are compared with the analytical results.

Toward Designed Singlet Fission: Electronic States and Photophysics of 1,3-Diphenylisobenzofuran

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwerin, A.F.; Miller, J.; Johnson, J.C.

2009-12-21

Single crystal molecular structure and solution photophysical properties are reported for 1,3-diphenylisobenzofuran (1), of interest as a model compound in studies of singlet fission. For the ground state of 1 and of its radical cation (1{sup +{sm_bullet}}) and anion (1{sup -{sm_bullet}}), we report the UV-visible absorption spectra, and for neutral 1, also the magnetic circular dichroism (MCD) and the decomposition of the absorption spectrum into purely polarized components, deduced from fluorescence polarization. These results were used to identify a series of singlet excited states. For the first excited singlet and triplet states of 1, the transient visible absorption spectra, S{submore » 1} {yields} S{sub x} and sensitized T{sub 1} {yields} T{sub x}, and single exponential lifetimes, {tau}{sub F} = {approx} 5.3 ns and {tau}{sub T} = {approx}200 {mu}s, are reported. The spectra and lifetimes of S{sub 1} {yields} S{sub 0} fluorescence and sensitized T{sub 1} {yields} T{sub x} absorption of 1 were obtained in a series of solvents, as was the fluorescence quantum yield, {Phi}{sub F} = 0.95-0.99. No phosphorescence has been detected. The first triplet excitation energy of solid 1 (11,400 cm{sup -1}) was obtained by electron energy loss spectroscopy, in agreement with previously reported solution values. The fluorescence excitation spectrum suggests an onset of a nonradiative channel at {approx} 37,000 cm{sup -1}. Excitation energies and relative transition intensities are in agreement with those of ab initio (CC2) calculations after an empirical 3000 cm{sup -1} adjustment of the initial state energy to correct differentially for a better quality description of the initial relative to the terminal state of an absorption transition. The interpretation of the MCD spectrum used the semiempirical PPP method, whose results for the S{sub 0} {yields} S{sub x} spectrum require no empirical adjustment and are otherwise nearly identical with the CC2 results in all respects including the detailed nature of the electronic excitation. The ground state geometry of 1 was also calculated by the MP2, B3LYP, and CAS methods. The calculations provided a prediction of changes of molecular geometry upon excitation or ionization and permitted an interpretation of the spectra in terms of molecular orbitals involved. Computations suggest that 1 can exist as two nearly isoenergetic conformers of C{sub 2} or C{sub s} symmetry. Linear dichroism measurements in stretched polyethylene provide evidence for their existence and show that they orient to different degrees, permitting a separation of their spectra in the region of the purely polarized first absorption band. Their excitation energies are nearly identical, but the Franck-Condon envelopes of their first transition differ to a surprising degree.« less

Influence of refractive index and solar concentration on optical power absorption in slabs

NASA Technical Reports Server (NTRS)

Williams, M. D.

1988-01-01

The optical power absorbed by a slab at the focus of a parabolic dish concentrator is calculated. The calculations are plotted versus maximum angle of incidence of irradiation (which corresponds to solar concentration) with absorption coefficient as a parameter for several different indices of refraction that represent real materials.

A review of lung-to-blood absorption rates for radon progeny.

PubMed

Marsh, J W; Bailey, M R

2013-12-01

The International Commission on Radiological Protection (ICRP) Publication 66 Human Respiratory Tract Model (HRTM) treats clearance of materials from the respiratory tract as a competitive process between absorption into blood and particle transport to the alimentary tract and lymphatics. The ICRP recommended default absorption rates for lead and polonium (Type M) in ICRP Publication 71 but stated that the values were not appropriate for short-lived radon progeny. This paper reviews and evaluates published data from volunteer and laboratory animal experiments to estimate the HRTM absorption parameter values for short-lived radon progeny. Animal studies showed that lead ions have two phases of absorption: ∼10 % absorbed with a half-time of ∼15 min, the rest with a half-time of ∼10 h. The studies also indicated that some of the lead ions were bound to respiratory tract components. Bound fractions, f(b), for lead were estimated from volunteer and animal studies and ranged from 0.2 to 0.8. Based on the evaluations of published data, the following HRTM absorption parameter values were derived for lead as a decay product of radon: f(r) = 0.1, s(r) = 100 d(-1), s(s) = 1.7 d(-1), f(b) = 0.5 and s(b) = 1.7 d(-1). Effective doses calculated assuming these absorption parameter values instead of a single absorption half-time of 10 h with no binding (as has generally been assumed) are only a few per cent higher. However, as there is some conflicting evidence on the absorption kinetics for radon progeny, dose calculations have been carried out for different sets of absorption parameter values derived from different studies. The results of these calculations are discussed.

Comparison between ray-tracing and physical optics for the computation of light absorption in capillaries--the influence of diffraction and interference.

PubMed

Qin, Yuan; Michalowski, Andreas; Weber, Rudolf; Yang, Sen; Graf, Thomas; Ni, Xiaowu

2012-11-19

Ray-tracing is the commonly used technique to calculate the absorption of light in laser deep-penetration welding or drilling. Since new lasers with high brilliance enable small capillaries with high aspect ratios, diffraction might become important. To examine the applicability of the ray-tracing method, we studied the total absorptance and the absorbed intensity of polarized beams in several capillary geometries. The ray-tracing results are compared with more sophisticated simulations based on physical optics. The comparison shows that the simple ray-tracing is applicable to calculate the total absorptance in triangular grooves and in conical capillaries but not in rectangular grooves. To calculate the distribution of the absorbed intensity ray-tracing fails due to the neglected interference, diffraction, and the effects of beam propagation in the capillaries with sub-wavelength diameter. If diffraction is avoided e.g. with beams smaller than the entrance pupil of the capillary or with very shallow capillaries, the distribution of the absorbed intensity calculated by ray-tracing corresponds to the local average of the interference pattern found by physical optics.

Measurement of the mass energy-absorption coefficient of air for x-rays in the range from 3 to 60 keV.

PubMed

Buhr, H; Büermann, L; Gerlach, M; Krumrey, M; Rabus, H

2012-12-21

For the first time the absolute photon mass energy-absorption coefficient of air in the energy range of 10 to 60 keV has been measured with relative standard uncertainties below 1%, considerably smaller than those of up to 2% assumed for calculated data. For monochromatized synchrotron radiation from the electron storage ring BESSY II both the radiant power and the fraction of power deposited in dry air were measured using a cryogenic electrical substitution radiometer and a free air ionization chamber, respectively. The measured absorption coefficients were compared with state-of-the art calculations and showed an average deviation of 2% from calculations by Seltzer. However, they agree within 1% with data calculated earlier by Hubbell. In the course of this work, an improvement of the data analysis of a previous experimental determination of the mass energy-absorption coefficient of air in the range of 3 to 10 keV was found to be possible and corrected values of this preceding study are given.

Ab Initio Modeling of the Electronic Absorption Spectrum of Previtamin D in Solution

NASA Astrophysics Data System (ADS)

Zhu, Tianyang

To study the solvent effects of water on the previtamin D absorption spectrum, we use the quantum mechanics (QM)/molecular mechanics (MM) method combined with replica-exchange molecular dynamics (REMD). The QM method is applied for the previtamin D molecule and the MM method is used for the water molecules. To enhance conformational sampling of the flexible previtamin D molecule we apply REMD. Based on the REMD structures, we calculate the macroscopic ensemble of the absorption spectrum in solution by time-dependent density functional theory (TDDFT). Comparison between the calculated spectrum in the gas phase and in the solution reveals minor influences of the solvent on the absorption spectrum. In the conventional molecule dynamics simulation, the previtamin D molecule can be trapped by local minimum and cannot overcome energetics barriers when it is calculated at the room temperature. In addition, the higher temperature calculation for the molecule in REMD allows to overcome energetics barriers and to change the structure to other rotational isomers, then switch to the lower temperature and gives a more complete result in the configuration space for the lower temperature.

Hybrid acoustic metamaterial as super absorber for broadband low-frequency sound

PubMed Central

Tang, Yufan; Ren, Shuwei; Meng, Han; Xin, Fengxian; Huang, Lixi; Chen, Tianning; Zhang, Chuanzeng; Lu, Tian Jain

2017-01-01

A hybrid acoustic metamaterial is proposed as a new class of sound absorber, which exhibits superior broadband low-frequency sound absorption as well as excellent mechanical stiffness/strength. Based on the honeycomb-corrugation hybrid core (H-C hybrid core), we introduce perforations on both top facesheet and corrugation, forming perforated honeycomb-corrugation hybrid (PHCH) to gain super broadband low-frequency sound absorption. Applying the theory of micro-perforated panel (MPP), we establish a theoretical method to calculate the sound absorption coefficient of this new kind of metamaterial. Perfect sound absorption is found at just a few hundreds hertz with two-octave 0.5 absorption bandwidth. To verify this model, a finite element model is developed to calculate the absorption coefficient and analyze the viscous-thermal energy dissipation. It is found that viscous energy dissipation at perforation regions dominates the total energy consumed. This new kind of acoustic metamaterials show promising engineering applications, which can serve as multiple functional materials with extraordinary low-frequency sound absorption, excellent stiffness/strength and impact energy absorption. PMID:28240239

Ultrafast X-Ray Absorption Spectroscopy of Isochorically Heated Warm Dense Matter

NASA Astrophysics Data System (ADS)

Engelhorn, Kyle Craig

This dissertation will present a series of new tools, together with new techniques, focused on the understanding of warm and dense matter. We report on the development of a high time resolution and high detection efficiency x-ray camera. The camera is integrated with a short pulse laser and an x-ray beamline at the Advanced Light Source synchrotron. This provides an instrument for single shot, broadband x-ray absorption spectroscopy of warm and dense matter with 2 picosecond time resolution. Warm and dense matter is created by isochorically heating samples of known density with an ultrafast optical laser pulse, and X-ray absorption spectroscopy probes the unoccupied electronic density of states before the onset of hydrodynamic expansion and electron-ion equilibrium is reached. Measured spectra from a variety of materials are compared with first principle molecular dynamics and density functional theory calculations. In heated silicon dioxide spectra, two novel pre-edge features are observed, a peak below the band gap and absorption within the band gap, while a reduction was observed in the features above the edge. From consideration of the calculated spectra, the peak below the gap is attributed to valence electrons that have been promoted to the conduction band, the absorption within the gap is attributed to broken Si-O bonds, and the reduction above the edge is attributed to an elevated ionic temperature. In heated copper spectra, a time-dependent shift and broadening of the absorption edge are observed, consistent with and elevated electron temperature. The temporal evolution of the electronic temperature is accurately determined by fitting the measured spectra with calculated spectra. The electron-ion equilibration is studied with a two-temperature model. In heated nickel spectra, a shift of the absorption edge is observed. This shift is found to be inconsistent with calculated spectra and independent of incident laser fluence. A shift of the chemical potential is applied to the calculated spectra to obtain satisfactory agreement with measured spectra.

Spectral parameters and Hamaker constants of silicon hydride compounds and organic solvents.

PubMed

Masuda, Takashi; Matsuki, Yasuo; Shimoda, Tatsuya

2009-12-15

Cyclopentasilane (CPS) and polydihydrosilane, which consist of hydrogen and silicon only, are unique materials that can be used to produce intrinsic silicon film in a liquid process, such as spin coating or an ink-jet method. Wettability and solubility of general organic solvents including the above can be estimated by Hamaker constants, which are calculated according to the Lifshitz theory. In order to calculate a Hamaker constant by the simple spectral method (SSM), it is necessary to obtain absorption frequency and function of oscillator strength in the ultraviolet region. In this report, these physical quantities were obtained by means of an optical method. As a result of examination of the relation between molecular structures and ultraviolet absorption frequencies, which were obtained from various liquid materials, it was concluded that ultraviolet absorption frequencies became smaller as electrons were delocalized. In particular, the absorption frequencies were found to be very small for CPS and polydihydrosilane due to sigma-conjugate of their electrons. The Hamaker constants of CPS and polydihydrosilane were successfully calculated based on the obtained absorption frequency and function of oscillator strength.

Investigating the Spectral Dependence of Biomass Burning Aerosol Optical Properties

NASA Astrophysics Data System (ADS)

Odwuor, A.; Corr, C.; Pusede, S.

2016-12-01

Aerosol optical properties, such as light absorption and scattering, are important for understanding how aerosols affect the global radiation budget and for comparison with data gathered from remote sensing. It has been established that the optical properties of aerosols are wavelength dependent, although some remote sensing measurements do not consider this. Airborne measurements of these optical properties were used to calculate the absorption Angstrom exponent, a parameter that characterizes the wavelength dependence of light absorption by aerosols, and single scattering albedo, which measures the relative magnitude of light scattering to total extinction (scattering and absorption combined). Aerosols produced by biomass burning in Saskatchewan, Canada in July 2008 and a forest fire in Southern California, U.S. in June 2016 were included in this analysis. These wildfires were sampled by the NASA DC-8 aircraft during the Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) and NASA Student Airborne Research Program (SARP) missions, respectively. Aerosol absorption was measured using a particle soot photometer (PSAP) at 470, 532 and 660 nm. Scattering was measured using a 3-wavelength (450, 550 and 700 nm) nephelometer. Absorption Angstrom exponents were calculated at 470 and 660 nm and single scattering albedos were calculated at 450 and 550 nm. Results of this study indicate that disregarding the wavelength dependence of organic aerosol can understate the positive radiative forcing (warming) associated with aerosol absorption.

Photodissociation of water. II. Wave packet calculations for the photofragmentation of H2O and D2O in the B˜ band

NASA Astrophysics Data System (ADS)

van Harrevelt, Rob; van Hemert, Marc C.

2000-04-01

A complete three-dimensional quantum mechanical description of the photodissociation of water in the B˜ band, starting from its rotational ground state, is presented. In order to include B˜-X˜ vibronic coupling and the B˜-Ã Renner-Teller coupling, diabatic electronic states have been constructed from adiabatic electronic states and matrix elements of the electronic angular momentum operators, following the procedure developed by A. J. Dobbyn and P. J. Knowles [Mol. Phys. 91, 1107 (1997)], using the ab initio results discussed in the preceding paper. The dynamics is studied using wave packet methods, and the evolution of the time-dependent wave function is discussed in detail. Results for the H2O and D2O absorption spectra, OH(A)/OH(X) and OD(A)/OD(X) branching ratios, and rovibrational distributions of the OH and OD fragments are presented and compared with available experimental data. The present theoretical results agree at least qualitatively with the experiments. The calculations show that the absorption spectrum and the product state distributions are strongly influenced by long-lived resonances on the adiabatic B˜ state. It is also shown that molecular rotation plays an important role in the photofragmentation process, due to both the Renner-Teller B˜-X˜ mixing, and the strong effect of out-of-plane molecular rotations (K>0) on the dynamics at near linear HOH and HHO geometries.

Structure-activity relationship of the ionic cocrystal: 5-amino-2-naphthalene sulfonate·ammonium ions for pharmaceutical applications

NASA Astrophysics Data System (ADS)

Sangeetha, M.; Mathammal, R.

2018-02-01

The ionic cocrystals of 5-amino-2-naphthalene sulfonate · ammonium ions (ANSA-ṡNH4+) were grown under slow evaporation method and examined in detail for pharmaceutical applications. The crystal structure and intermolecular interactions were studied from the single X-ray diffraction analysis and the Hirshfeld surfaces. The 2D fingerprint plots displayed the inter-contacts possible in the ionic crystal. Computational DFT method was established to determine the structural, physical and chemical properties. The molecular geometries obtained from the X-ray studies were compared with the optimized geometrical parameters calculated using DFT/6-31 + G(d,p) method. The band gap energy calculated from the UV-Visible spectral analysis and the HOMO-LUMO energy gap are compared. The theoretical UV-Visible calculations helped in determining the type of electronic transition taking place in the title molecule. The maximum absorption bands and transitions involved in the molecule represented the drug reaction possible. Non-linear optical properties were characterized from SHG efficiency measurements experimentally and the NLO parameters are also calculated from the optimized structure. The reactive sites within the molecule are detailed from the MEP surface maps. The molecular docking studies evident the structure-activity of the ionic cocrystal for anti-cancer drug property.

Ab initio calculations of supramolecular complexes of fullerene C60 with CdTe and CdS

NASA Astrophysics Data System (ADS)

Kvyatkovskii, O. E.; Zakharova, I. B.; Ziminov, V. M.

2014-06-01

This paper presents the results of ab initio quantum-chemical calculations of supramolecular complexes C60CdHal, [C60]4CdHal, and [C60]6CdHal (Hal = S, Te), which simulate the defects forming in fullerite during the absorption or adsorption of cadmium telluride (sulfide). Calculations of the electronic structure of complexes with inclusion of their relaxation to the equilibrium state have been performed in terms of the density functional theory with the B3LYP hybrid functional. The obtained enthalpies of formation of complexes show that their formation leads to the energy gain of the order of 0.5-1.5 eV depending on the complex type. It has been shown that the formation of tetrahedral complexes [C60]4CdTe with the intercalated CdTe molecule is possible only with a considerable distortion of the tetrahedral void. The energy spectrum of low-lying excited electron states for the linear and octahedral complexes has been calculated. It has been found that a decrease in symmetry with the formation of complexes leads to the appearance of excited states of allowed singlet transitions in the electron spectrum, which are forbidden in optical spectra of initial components.

First-principles study of electronic, optical and thermoelectric properties in cubic perovskite materials AgMO3 (M = V, Nb, Ta)

NASA Astrophysics Data System (ADS)

Mahmood, Asif; Ramay, Shahid M.; Rafique, Hafiz Muhammad; Al-Zaghayer, Yousef; Khan, Salah Ud-Din

2014-05-01

In this paper, first-principles calculations of structural, electronic, optical and thermoelectric properties of AgMO3 (M = V, Nb and Ta) have been carried out using full potential linearized augmented plane wave plus local orbitals method (FP - LAPW + lo) and BoltzTraP code within the framework of density functional theory (DFT). The calculated structural parameters are found to agree well with the experimental data, while the electronic band structure indicates that AgNbO3 and AgTaO3 are semiconductors with indirect bandgaps of 1.60 eV and 1.64 eV, respectively, between the occupied O 2p and unoccupied d states of Nb and Ta. On the other hand, AgVO3 is found metallic due to the overlapping behavior of states across the Fermi level. Furthermore, optical properties, such as dielectric function, absorption coefficient, optical reflectivity, refractive index and extinction coefficient of AgNbO3 and AgTaO3, are calculated for incident photon energy up to 50 eV. Finally, we calculate thermo power for AgNbO3 and AgTaO3 at fixed doping 1019 cm-3. Electron doped thermo power of AgNbO3 shows significant increase over AgTaO3 with temperature.

Polarization of skylight in the O(2)A band: effects of aerosol properties.

PubMed

Boesche, Eyk; Stammes, Piet; Preusker, Réne; Bennartz, Ralf; Knap, Wouter; Fischer, Juergen

2008-07-01

Motivated by several observations of the degree of linear polarization of skylight in the oxygen A (O(2)A) band that do not yet have a quantitative explanation, we analyze the influence of aerosol altitude, microphysics, and optical thickness on the degree of linear polarization of the zenith skylight in the spectral region of the O(2)A band, between 755 to 775 nm. It is shown that the degree of linear polarization inside the O(2)A band is particularly sensitive to aerosol altitude. The sensitivity is strongest for aerosols within the troposphere and depends also on their microphysical properties and optical thickness. The polarization of the O(2)A band can be larger than the polarization of the continuum, which typically occurs for strongly polarizing aerosols in an elevated layer, or smaller, which typically occurs for depolarizing aerosols or cirrus clouds in an elevated layer. We show that in the case of a single aerosol layer in the atmosphere a determination of the aerosol layer altitude may be obtained. Furthermore, we show limitations of the aerosol layer altitude determination in case of multiple aerosol layers. To perform these simulations we developed a fast method for multiple scattering radiative transfer calculations in gaseous absorption bands including polarization. The method is a combination of doubling-adding and k-binning methods. We present an error estimation of this method by comparing with accurate line-by-line radiative transfer simulations. For the Motivated by several observations of the degree of linear polarization of skylight in the oxygen A (O(2)A) band that do not yet have a quantitative explanation, we analyze the influence of aerosol altitude, microphysics, and optical thickness on the degree of linear polarization of the zenith skylight in the spectral region of the O(2)A band, between 755 to 775 nm. It is shown that the degree of linear polarization inside the O(2)A band is particularly sensitive to aerosol altitude. The sensitivity is strongest for aerosols within the troposphere and depends also on their microphysical properties and optical thickness. The polarization of the O(2)A band can be larger than the polarization of the continuum, which typically occurs for strongly polarizing aerosols in an elevated layer, or smaller, which typically occurs for depolarizing aerosols or cirrus clouds in an elevated layer. We show that in the case of a single aerosol layer in the atmosphere a determination of the aerosol layer altitude may be obtained. Furthermore, we show limitations of the aerosol layer altitude determination in case of multiple aerosol layers. To perform these simulations we developed a fast method for multiple scattering radiative transfer calculations in gaseous absorption bands including polarization. The method is a combination of doubling-adding and k-binning methods. We present an error estimation of this method by comparing with accurate line-by-line radiative transfer simulations. For the O(2)A band, the errors in the degree of linear polarization are less than 0.11% for transmitted light, and less than 0.31% for reflected light. band, the errors in the degree of linear polarization are less than 0.11% for transmitted light, and less than 0.31% for reflected light.

Study of the Radiative Properties of Inhomogeneous Stratocumulus Clouds

NASA Technical Reports Server (NTRS)

Batey, Michael

1996-01-01

Clouds play an important role in the radiation budget of the atmosphere. A good understanding of how clouds interact with solar radiation is necessary when considering their effects in both general circulation models and climate models. This study examined the radiative properties of clouds in both an inhomogeneous cloud system, and a simplified cloud system through the use of a Monte Carlo model. The purpose was to become more familiar with the radiative properties of clouds, especially absorption, and to investigate the excess absorption of solar radiation from observations over that calculated from theory. The first cloud system indicated that the absorptance actually decreased as the cloud's inhomogeneity increased, and that cloud forcing does not indicate any changes. The simplified cloud system looked at two different cases of absorption of solar radiation in the cloud. The absorptances calculated from the Monte Carlo is compared to a correction method for calculating absorptances and found that the method can over or underestimate absorptances at cloud edges. Also the cloud edge effects due to solar radiation points to a possibility of overestimating the retrieved optical depth at the edge, and indicates a possible way to correct for it. The effective cloud fraction (Ne) for a long time has been calculated from a cloud's reflectance. From the reflectance it has been observed that the N, for most cloud geometries is greater than the actual cloud fraction (Nc) making a cloud appear wider than it is optically. Recent studies we have performed used a Monte Carlo model to calculate the N, of a cloud using not only the reflectance but also the absorptance. The derived Ne's from the absorptance in some of the Monte Carlo runs did not give the same results as derived from the reflectance. This study also examined the inhomogeneity of clouds to find a relationship between larger and smaller scales, or wavelengths, of the cloud. Both Fourier transforms and wavelet transforms were used to analyze the liquid water content of marine stratocumulus clouds taken during the ASTEX project. From the analysis it was found that the energy in the cloud is not uniformly distributed but is greater at the larger scales than at the smaller scales. This was determined by examining the slope of the power spectrum, and by comparing the variability at two scales from a wavelet analysis.

DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

DTIC Science & Technology

2017-10-31

of isolated molecules and that of bulk systems. DFT calculated absorption spectra represent quantitative estimates that can be correlated with...spectra, can be correlated with the presence of these hydrocarbons (see reference [1]). Accordingly, the molecular structure and IR absorption spectra of...associated with different types of ambient molecules, e.g., H2O, in order to apply background subtraction or spectral-signature- correlation algorithms

Measurements of trace constituents from atmospheric infrared emission and absorption spectra, a feasibility study

NASA Technical Reports Server (NTRS)

Goldman, A.; Williams, W. J.; Murcray, D. G.

1974-01-01

The feasibility of detecting eight trace constituents (CH4, HCl, HF, HNO3, NH3, NO, NO2 and SO2) against the rest of the atmospheric background at various altitudes from infrared emission and absorption atmospheric spectra was studied. Line-by-line calculations and observational data were used to establish features that can be observed in the atmospheric spectrum due to each trace constituent. Model calculations were made for experimental conditions which approximately represent state of the art emission and absorption spectrometers.

Effect of self-absorption correction on surface hardness estimation of Fe-Cr-Ni alloys via LIBS.

PubMed

Ramezanian, Zahra; Darbani, Seyyed Mohammad Reza; Majd, Abdollah Eslami

2017-08-20

The effect of self-absorption was investigated on the estimation of surface hardness of Fe-Cr-Ni metallic alloys by the laser-induced breakdown spectroscopy (LIBS) technique. For this purpose, the linear relationship between the ratio of chromium ionic to atomic line intensities (CrII/CrI) and surface hardness was studied, both before and after correcting the self-absorption effect. The correlation coefficient significantly increased from 47% to 90% after self-absorption correction. The results showed the measurements of surface hardness using LIBS can be more accurate and valid by correcting the self-absorption effect.

Interstellar photoelectric absorption cross sections, 0.03-10 keV

NASA Technical Reports Server (NTRS)

Morrison, R.; Mccammon, D.

1983-01-01

An effective absorption cross section per hydrogen atom has been calculated as a function of energy in the 0.03-10 keV range using the most recent atomic cross section and cosmic abundance data. Coefficients of a piecewise polynomial fit to the numerical results are given to allow convenient application in automated calculations.

Iron oxide bands in the visible and near-infrared reflectance spectra of primitive asteroids

NASA Technical Reports Server (NTRS)

Jarvis, Kandy S.; Vilas, Faith; Gaffey, Michael J.

1993-01-01

High resolution reflectance spectra of primitive asteroids (C, P, and D class and associated subclasses) have commonly revealed an absorption feature centered at 0.7 microns attributed to an Fe(2+)-Fe(3+) charge transfer transition in iron oxides and/or oxidized iron in phyllosilicates. A smaller feature identified at 0.43 microns has been attributed to an Fe(3+) spin-forbidden transition in iron oxides. In the spectra of the two main-belt primitive asteroids 368 Haidea (D) and 877 Walkure (F), weak absorption features which were centered near the location of 0.60-0.65 microns and 0.80-0.90 microns prompted a search for features at these wavelengths and an attempt to identify their origin(s). The CCD reflectance spectra obtained between 1982-1992 were reviewed for similar absorption features located near these wavelengths. The spectra of asteroids in which these absorption features have been identified are shown. These spectra are plotted in order of increasing heliocentric distance. No division of the asteroids by class has been attempted here (although the absence of these features in the anhydrous S-class asteroids, many of which have presumably undergone full heating and differentiation should be noted). For this study, each spectrum was treated as a continuum with discrete absorption features superimposed on it. For each object, a linear least squares fit to the data points defined a simple linear continuum. The linear continuum was then divided into each spectrum, thus removing the sloped continuum and permitting the intercomparison of residual spectral features.

Linear absorptive dielectrics

NASA Astrophysics Data System (ADS)

Tip, A.

1998-06-01

Starting from Maxwell's equations for a linear, nonconducting, absorptive, and dispersive medium, characterized by the constitutive equations D(x,t)=ɛ1(x)E(x,t)+∫t-∞dsχ(x,t-s)E(x,s) and H(x,t)=B(x,t), a unitary time evolution and canonical formalism is obtained. Given the complex, coordinate, and frequency-dependent, electric permeability ɛ(x,ω), no further assumptions are made. The procedure leads to a proper definition of band gaps in the periodic case and a new continuity equation for energy flow. An S-matrix formalism for scattering from lossy objects is presented in full detail. A quantized version of the formalism is derived and applied to the generation of Čerenkov and transition radiation as well as atomic decay. The last case suggests a useful generalization of the density of states to the absorptive situation.

Optical characterization of chemistry in shocked nitromethane with time-dependent density functional theory.

PubMed

Pellouchoud, Lenson A; Reed, Evan J

2013-11-27

We compute the optical properties of the liquid-phase energetic material nitromethane (CH3NO2) for the first 100 ps behind the front of a simulated shock at 6.5 km/s, close to the experimentally observed detonation shock speed of the material. We utilize molecular dynamics trajectories computed using the multiscale shock technique (MSST) for time-resolved optical spectrum calculations based on both linear response time-dependent DFT (TDDFT) and the Kubo-Greenwood formula with Kohn-Sham DFT wave functions. We find that the TDDFT method predicts an optical conductivity 25-35% lower than the Kubo-Greenwood calculation and provides better agreement with the experimentally measured index of refraction of unreacted nitromethane. We investigate the influence of electronic temperature on the Kubo-Greenwood spectra and find no significant effect at optical wavelengths. In both Kubo-Greenwood and TDDFT, the spectra evolve nonmonotonically in time as shock-induced chemistry takes place. We attribute the time-resolved absorption at optical wavelengths to time-dependent populations of molecular decomposition products, including NO, CNO, CNOH, H2O, and larger molecules. These calculations offer direction for guiding and interpreting ultrafast optical measurements on reactive materials.

Electronic and optical properties of novel carbon allotropes

DOE PAGES

Wang, Zhanyu; Dong, F.; Shen, B.; ...

2016-01-22

The vibrational properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were studied by first-principles calculations. Results of phonon calculations demonstrate that these exotic carbon allotropes are dynamically stable. The bulk T12 phase is an indirect-gap semiconductor having a quasiparticle (QP) bandgap of ~5.19 eV. When the bulk material transforms to a two-dimensional (2D) phase, the monolayer and double-layer PG become quasi-direct gap semiconductors with smaller QP bandgaps of ~4.48 eV and ~3.67 eV, respectively. Furthermore, the partial charge density analysis indicates that the 2D phases retain part of themore » electronic characteristics of the T12 phase. The linear photon energy-dependent dielectric functions and related optical properties including refractive index, extinction coefficient, absorption spectrum, reflectivity, and energy-loss spectrum were also computed and discussed. Additionally, the chemical stability of monolayer PG and the electronic and optical properties of double-side hydrogenated monolayer PG were also investigated. Furthermore, the results obtained from our calculations are beneficial to practical applications of these exotic carbon allotropes in optoelectronics and electronics.« less

Structure of zirconocene complexes relevant for olefin catalysis: infrared fingerprint of the Zr(C(5)H(5))(2)(OH)(CH(3)CN)(+) cation in the gas phase.

PubMed

Lagutschenkov, Anita; Springer, Andreas; Lorenz, Ulrich Joseph; Maitre, Philippe; Dopfer, Otto

2010-02-11

Cationic zirconocene complexes are active species in Ziegler-Natta catalysis for olefin polymerization. Their structure and metal-ligand bond strength strongly influence their activity. In the present work, the infrared multiphoton dissociation (IRMPD) spectrum of mass selected Zr(C(5)H(5))(2)(OH)(CH(3)CN)(+) cations was obtained in the 300-1500 cm(-1) fingerprint range by coupling a Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometer equipped with an electrospray ionization (ESI) source and the infrared free electron laser (IR-FEL) at the Centre Laser Infrarouge d'Orsay (CLIO). The experimental efforts are complemented by quantum chemical calculations at the MP2 and B3LYP levels using the 6-311G* basis set. Vibrational assignments of transitions observed in the IRMPD spectra to modes of the Zr-O-H, C(5)H(5), and CH(3)CN moieties are based on comparison to calculated linear absorption spectra. Both the experimental data and the calculations provide unprecedented information about structure, metal-ligand bonding, charge distribution, and binding energy of the complex.

Photoelectric absorption cross sections with variable abundances

NASA Technical Reports Server (NTRS)

Balucinska-Church, Monika; Mccammon, Dan

1992-01-01

Polynomial fit coefficients have been obtained for the energy dependences of the photoelectric absorption cross sections of 17 astrophysically important elements. These results allow the calculation of X-ray absorption in the energy range 0.03-10 keV in material with noncosmic abundances.

A Fortran 90 Hartree-Fock program for one-dimensional periodic π-conjugated systems using Pariser-Parr-Pople model

NASA Astrophysics Data System (ADS)

Kondayya, Gundra; Shukla, Alok

2012-03-01

Pariser-Parr-Pople (P-P-P) model Hamiltonian is employed frequently to study the electronic structure and optical properties of π-conjugated systems. In this paper we describe a Fortran 90 computer program which uses the P-P-P model Hamiltonian to solve the Hartree-Fock (HF) equation for infinitely long, one-dimensional, periodic, π-electron systems. The code is capable of computing the band structure, as also the linear optical absorption spectrum, by using the tight-binding and the HF methods. Furthermore, using our program the user can solve the HF equation in the presence of a finite external electric field, thereby, allowing the simulation of gated systems. We apply our code to compute various properties of polymers such as trans-polyacetylene, poly- para-phenylene, and armchair and zigzag graphene nanoribbons, in the infinite length limit. Program summaryProgram title: ppp_bulk.x Catalogue identifier: AEKW_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKW_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 87 464 No. of bytes in distributed program, including test data, etc.: 2 046 933 Distribution format: tar.gz Programming language: Fortran 90 Computer: PCs and workstations Operating system: Linux, Code was developed and tested on various recent versions of 64-bit Fedora including Fedora 14 (kernel version 2.6.35.12-90). Classification: 7.3 External routines: This program needs to link with LAPACK/BLAS libraries compiled with the same compiler as the program. For the Intel Fortran Compiler we used the ACML library version 4.4.0, while for the gfortran compiler we used the libraries supplied with the Fedora distribution. Nature of problem: The electronic structure of one-dimensional periodic π-conjugated systems is an intense area of research at present because of the tremendous interest in the physics of conjugated polymers and graphene nanoribbons. The computer program described in this paper provides an efficient way of solving the Hartree-Fock equations for such systems within the P-P-P model. In addition to the Bloch orbitals, band structure, and the density of states, the program can also compute quantities such as the linear absorption spectrum, and the electro-absorption spectrum of these systems. Solution method: For a one-dimensional periodic π-conjugated system lying in the xy-plane, the single-particle Bloch orbitals are expressed as linear combinations of p-orbitals of individual atoms. Then using various parameters defining the P-P-P Hamiltonian, the Hartree-Fock equations are set up as a matrix eigenvalue problem in the k-space. Thereby, its solutions are obtained in a self-consistent manner, using the iterative diagonalizing technique at several k points. The band structure and the corresponding Bloch orbitals thus obtained are used to perform a variety of calculations such as the density of states, linear optical absorption spectrum, electro-absorption spectrum, etc. Running time: Most of the examples provided take only a few seconds to run. For a large system, however, depending on the system size, the run time may be a few minutes to a few hours.

Synchronous fluorescence spectroscopic study of solvatochromic curcumin dye.

PubMed

Patra, Digambara; Barakat, Christelle

2011-09-01

Curcumin, the main yellow bioactive component of turmeric, has recently acquired attention by chemists due its wide range of potential biological applications as an antioxidant, an anti-inflammatory, and an anti-carcinogenic agent. This molecule fluoresces weakly and poorly soluble in water. In this detailed study of curcumin in thirteen different solvents, both the absorption and fluorescence spectra of curcumin was found to be broad, however, a narrower and simple synchronous fluorescence spectrum of curcumin was obtained at Δλ=10-20 nm. Lippert-Mataga plot of curcumin in different solvents illustrated two sets of linearity which is consistent with the plot of Stokes' shift vs. the ET30. When Stokes's shift in wavenumber scale was replaced by synchronous fluorescence maximum in nanometer scale, the solvent polarity dependency measured by λSFSmax vs. Lippert-Mataga plot or ET30 values offered similar trends as measured via Stokes' shift for protic and aprotic solvents for curcumin. Better linear correlation of λSFSmax vs. π* scale of solvent polarity was found compared to λabsmax or λemmax or Stokes' shift measurements. In Stokes' shift measurement both absorption/excitation as well as emission (fluorescence) spectra are required to compute the Stokes' shift in wavenumber scale, but measurement could be done in a very fast and simple way by taking a single scan of SFS avoiding calculation and obtain information about polarity of the solvent. Curcumin decay properties in all the solvents could be fitted well to a double-exponential decay function. Copyright © 2011 Elsevier B.V. All rights reserved.

Importance of Vibronic Effects in the UV-Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion.

PubMed

Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage

2016-10-11

We present a computational method for simulating vibronic absorption spectra in the ultraviolet-visible (UV-vis) range and apply it to the 7,7,8,8-tetracyanoquinodimethane anion (TCNQ - ), which has been used as a ligand in black absorbers. Gaussian broadening of vertical electronic excitation energies of TCNQ - from linear-response time-dependent density functional theory produces only one band, which is qualitatively incorrect. Thus, the harmonic vibrational modes of the two lowest doublet states were computed, and the vibronic UV-vis spectrum was simulated using the displaced harmonic oscillator approximation, the frequency-shifted harmonic oscillator approximation, and the full Duschinsky formalism. An efficient real-time generating function method was implemented to avoid the exponential complexity of conventional Franck-Condon approaches to vibronic spectra. The obtained UV-vis spectra for TCNQ - agree well with experiment; the Duschinsky rotation is found to have only a minor effect on the spectrum. Born-Oppenheimer molecular dynamics simulations combined with calculations of the electronic excitation energies for a large number of molecular structures were also used for simulating the UV-vis spectrum. The Born-Oppenheimer molecular dynamics simulations yield a broadening of the energetically lowest peak in the absorption spectrum, but additional vibrational bands present in the experimental and simulated quantum harmonic oscillator spectra are not observed in the molecular dynamics simulations. Our results underline the importance of vibronic effects for the UV-vis spectrum of TCNQ - , and they establish an efficient method for obtaining vibronic spectra using a combination of linear-response time-dependent density functional theory and a real-time generating function approach.

[Initial studies of the application of the linear signal transfer theory in evaluating diaphanoscopic examinations exemplified by rheumatism diagnosis].

PubMed

Beuthan, J; Cappius, H J; Hielscher, A; Hopf, M; Klose, A; Netz, U

2001-11-01

Rheumatoid arthritis affecting the small joints--in particular the fingers--has advantageous geometry for the transmission of near-infrared (NIR) light. Examination of the optical properties of tissues has revealed that as a result of changes to the capsule and synovial fluid there is a considerable increase in photon scattering already in the early stages of the disease--in particular around 685 nm. This suggests the appropriateness of analysing the photon density profile resulting from punctiform irradiation of the joint. In a first approximation, the point spread function of transmitted photon density is confirmed to be proportional to a Gauss distribution, as suggested by Arridge. In accordance with the linear signal transfer theory, therefore, it is possible to establish a virtual transfer system described by a first-order differential equation. (The tissue optical conditions mu a < mu's and mu a = constant (mu a = absorption coefficient) were assumed). The parameter mu's (= reduced scattering coefficient) was determined by linear approximation of the Gauss distribution to the calculated or measured point spread function. For selected patient data, the mu's was determined in healthy and diseased finger joints (e.g. 10.1 cm-1 and 26.8 cm-1, respectively), and the results were in good agreement with those obtained experimentally.

Small-bowel absorption of D-tagatose and related effects on carbohydrate digestibility: an ileostomy study.

PubMed

Normén, L; Laerke, H N; Jensen, B B; Langkilde, A M; Andersson, H

2001-01-01

The ketohexose D-tagatose is a new sweetener with a low energy content. This low energy content may be due to either low absorption of the D-tagatose or decreased absorption of other nutrients. The aims of this study were to measure the excretion of D-tagatose from the human small bowel, to calculate the apparent absorption of D-tagatose, and to study the effects of D-tagatose on the small-bowel excretion of other carbohydrates. A controlled diet was served for 2 periods of 2 d during 3 consecutive weeks to 6 ileostomy subjects. In one of the periods, 15 g D-tagatose was added to the diet daily. Duplicate portions of the diet and ileostomy effluents were freeze-dried and analyzed to calculate the apparent net absorption of D-tagatose and carbohydrates. Median D-tagatose excretion was 19% (range: 12-31%), which corresponded to a calculated apparent absorption of 81% (69-88%). Of the total amount of D-tagatose excreted [2.8 g (1.7-4.4 g)], 60% (8-88%) was excreted within 3 h. Between 3 and 5 h, 32% (11-82%) was excreted. Excretion of wet matter increased by 41% (24-52%) with D-tagatose ingestion. Sucrose and D-glucose excretion increased to a small extent, whereas no significant changes were found in the excretion of dry matter, energy, starch, or D-fructose. The apparent absorption of 15 g D-tagatose/d was 81%. D-Tagatose had only a minor influence on the apparent absorption of other nutrients.

Formation of organized nanostructures from unstable bilayers of thin metallic liquids

NASA Astrophysics Data System (ADS)

Khenner, Mikhail; Yadavali, Sagar; Kalyanaraman, Ramki

2011-12-01

Dewetting of pulsed-laser irradiated, thin (<20 nm), optically reflective metallic bilayers on an optically transparent substrate with a reflective support layer is studied within the lubrication equations model. A steady-state bilayer film thickness (h) dependent temperature profile is derived based on the mean substrate temperature estimated from the elaborate thermal model of transient heating and melting/freezing. Large thermocapillary forces are observed along the plane of the liquid-liquid and liquid-gas interfaces due to this h-dependent temperature, which, in turn, is strongly influenced by the h-dependent laser light reflection and absorption. Consequently the dewetting is a result of the competition between thermocapillary and intermolecular forces. A linear analysis of the dewetting length scales established that the non-isothermal calculations better predict the experimental results as compared to the isothermal case within the bounding Hamaker coefficients. Subsequently, a computational non-linear dynamics study of the dewetting pathway was performed for Ag/Co and Co/Ag bilayer systems to predict the morphology evolution. We found that the systems evolve towards formation of different morphologies, including core-shell, embedded, or stacked nanostructure morphologies.

Dynamic absorption coefficients of chemically amplified resists and nonchemically amplified resists at extreme ultraviolet

NASA Astrophysics Data System (ADS)

Fallica, Roberto; Stowers, Jason K.; Grenville, Andrew; Frommhold, Andreas; Robinson, Alex P. G.; Ekinci, Yasin

2016-07-01

The dynamic absorption coefficients of several chemically amplified resists (CAR) and non-CAR extreme ultraviolet (EUV) photoresists are measured experimentally using a specifically developed setup in transmission mode at the x-ray interference lithography beamline of the Swiss Light Source. The absorption coefficient α and the Dill parameters ABC were measured with unprecedented accuracy. In general, the α of resists match very closely with the theoretical value calculated from elemental densities and absorption coefficients, whereas exceptions are observed. In addition, through the direct measurements of the absorption coefficients and dose-to-clear values, we introduce a new figure of merit called chemical sensitivity to account for all the postabsorption chemical reaction ongoing in the resist, which also predicts a quantitative clearing volume and clearing radius, due to the photon absorption in the resist. These parameters may help provide deeper insight into the underlying mechanisms of the EUV concepts of clearing volume and clearing radius, which are then defined and quantitatively calculated.

First-principles calculations of K-shell X-ray absorption spectra for warm dense nitrogen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Zi; Zhang, Shen; Kang, Wei

2016-05-15

X-ray absorption spectrum is a powerful tool for atomic structure detection on warm dense matter. Here, we perform first-principles molecular dynamics and X-ray absorption spectrum calculations on warm dense nitrogen along a Hugoniot curve. From the molecular dynamics trajectory, the detailed atomic structures are examined for each thermodynamical condition. The K-shell X-ray absorption spectrum is calculated, and its changes with temperature and pressure along the Hugoniot curve are discussed. The warm dense nitrogen systems may contain isolated nitrogen atoms, N{sub 2} molecules, and nitrogen clusters, which show quite different contributions to the total X-ray spectrum due to their different electronmore » density of states. The changes of X-ray spectrum along the Hugoniot curve are caused by the different nitrogen structures induced by the temperature and the pressure. Some clear signatures on X-ray spectrum for different thermodynamical conditions are pointed out, which may provide useful data for future X-ray experiments.« less

Atomic multiplets at the L2,3 edge of 3d transition metals and the ligand K edge in x-ray absorption spectroscopy of ionic systems

NASA Astrophysics Data System (ADS)

Olalde-Velasco, P.; Jiménez-Mier, J.; Denlinger, J.; Yang, W.-L.

2013-06-01

Experimental X-ray absorption spectra at the fluorine K and transition metal L2,3 absorption edges of the MF2 (M=Cr-Ni) family are presented. Ligand field calculations in D4h symmetry show very good agreement with the transition metal L2,3 XAS spectra. To successfully explain nominal Cr2+ L2,3 XAS spectrum in CrF2, the inclusion of Cr+ and Cr3+ was needed implying the presence of a disproportionation reaction. The multiplet calculations were then modified to remove the structure of the 2p hole in the calculated M 2p→3d absorption spectra. These results for the 3dn+1 states are in one to one correspondence with the leading edge structures found at the fluorine K edge. A direct comparison with the metal L2,3 edges also indicates that there is evidence of the metal multiplet at the fluorine K pre-edge structures.

Radiative transitions involving the (2p2)(3 Pe) metastable autodetaching of H(-)

NASA Technical Reports Server (NTRS)

Jacobs, V. L.; Bhatia, A. K.; Temkin, A.

1974-01-01

The absorption coefficient for the free-bound transition H (ls) + e(-)+ h omega yields H(-)(2 sq p,(3)P(e)) is calculated (together with the differential emission rate for the inverse process) using ls - 2s - 2p close coupling continuum wave functions and a Hylleraas bound state wave function. A maximum in the absorption and emission spectra is found to occur at a photon wavelength of 1219.5 A, which is 2 A closer to the Lyman alpha line than predicted by the calculations of Drake, and is in closer agreement with the stellar absorption feature identified by Heap and Stecher. The free-bound absorption process appears to be a significant source of continuous ultraviolet opacity.

Variance of transionospheric VLF wave power absorption

NASA Astrophysics Data System (ADS)

Tao, X.; Bortnik, J.; Friedrich, M.

2010-07-01

To investigate the effects of D-region electron-density variance on wave power absorption, we calculate the power reduction of very low frequency (VLF) waves propagating through the ionosphere with a full wave method using the standard ionospheric model IRI and in situ observational data. We first verify the classic absorption curves of Helliwell's using our full wave code. Then we show that the IRI model gives overall smaller wave absorption compared with Helliwell's. Using D-region electron densities measured by rockets during the past 60 years, we demonstrate that the power absorption of VLF waves is subject to large variance, even though Helliwell's absorption curves are within ±1 standard deviation of absorption values calculated from data. Finally, we use a subset of the rocket data that are more representative of the D region of middle- and low-latitude VLF wave transmitters and show that the average quiet time wave absorption is smaller than that of Helliwell's by up to 100 dB at 20 kHz and 60 dB at 2 kHz, which would make the model-observation discrepancy shown by previous work even larger. This result suggests that additional processes may be needed to explain the discrepancy.

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method

NASA Astrophysics Data System (ADS)

Chaitanya, K.

2012-02-01

The FT-IR (4000-450 cm -1) and FT-Raman spectra (3500-100 cm -1) of benzophenone 2,4-dicarboxylic acid (2,4-BDA) have been recorded in the condensed state. Density functional theory calculation with B3LYP/6-31G(d,p) basis set have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman activities and bonding features of the title compounds. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability ( β0) and related properties ( β, α0 and Δ α) of 2,4-BDA is calculated using HF/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO analysis. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charges is also calculated. Because of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-vis spectra and electronic absorption properties were explained and illustrated from the frontier molecular orbitals.

Electronic and optical properties of Fe2SiO4 under pressure effect: ab initio study

NASA Astrophysics Data System (ADS)

Xiao, Lingping; Li, Xiaobin; Yang, Xue

2018-05-01

We report first-principles studies the structural, electronic, and optical properties of the Fe2SiO4 fayalite in orthorhombic structure, including pressure dependence of structural parameters, band structures, density of states, and optical constants up to 30 GPa. The calculated results indicate that the linear compressibility along b axis is significantly higher than a and c axes, which is in agreement with earlier work. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of Fe2SiO4 fayalite up to 30 GPa were presented. Moreover, the evolution of the dielectric function, absorption coefficient (α(ω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.

Assessing frequency-dependent site polarisabilities in linear response polarisable embedding

NASA Astrophysics Data System (ADS)

Nørby, Morten S.; Vahtras, Olav; Norman, Patrick; Kongsted, Jacob

2017-01-01

In this paper, we discuss the impact of using a frequency-dependent embedding potential in quantum chemical embedding calculations of response properties. We show that the introduction of a frequency-dependent embedding potential leads to further model complications upon solving the central equations defining specific molecular properties. On the other hand, we also show from a numerical point of view that the consequences of using such a frequency-dependent embedding potential is almost negligible. Thus, for the kind of systems and processes studied in this paper the general recommendation is to use frequency-independent embedding potentials since this leads to less complicated model issues. However, larger effects are expected if the absorption bands of the environment are closer to that of the region treated using quantum mechanics.

Second-order optical effects in several pyrazolo-quinoline derivatives

NASA Astrophysics Data System (ADS)

Makowska-Janusik, M.; Gondek, E.; Kityk, I. V.; Wisła, J.; Sanetra, J.; Danel, A.

2004-11-01

Using optical poling of several pyazolo-quinoline (PAQ) derivatives we have found an existence of sufficiently high second order optical susceptibility at wavelength 1.76 μm varying in the range 0.9-2.8 pm/V. The performed quantum chemical simulations of the UV-absorption for isolated, solvated and incorporated into the polymethacrylate (PMMA) polymer films have shown that the PM3 method is the best among the semi-empirical ones to simulate the optical properties. The calculations of the hyperpolarizabilites have shown a good correlation with experimentally measured susceptibilities obtained from the optical poling. We have found that experimental susceptibility depends on linear molecular polarizability and photoinducing changes of the molecular dipole moment. It is clearly seen for the PAQ4-PAQ6 molecules possessing halogen atoms with relatively large polarizabilities.

Threshold concentration in the nonlinear absorbance law.

PubMed

Tolbin, Alexander Yu; Pushkarev, Victor E; Tomilova, Larisa G; Zefirov, Nikolay S

2017-05-24

A new nonlinear relationship of the absorption coefficient with the concentration was proposed, allowing the calculation of the threshold concentration, which shows that there is a deviation from the Beer-Lambert law. The nonlinear model was successfully tested on a stable dimeric phthalocyanine ligand of J-type in solvents with different polarity. It was shown that deviation from the linearity is connected with a specific association of the macrocyclic molecules, which, in the case of non-polar solvents, leads to the formation of H-aggregates composed of J-type dimeric molecules. The aggregation number was estimated to be less than 1.5, which has allowed us to conduct a series of analytical experiments in a wide range of concentrations (1 × 10 -6 -5 × 10 -4 mol L -1 ).

An investigation of a mathematical model for atmospheric absorption spectra

NASA Technical Reports Server (NTRS)

Niple, E. R.

1979-01-01

A computer program that calculates absorption spectra for slant paths through the atmosphere is described. The program uses an efficient convolution technique (Romberg integration) to simulate instrument resolution effects. A brief information analysis is performed on a set of calculated spectra to illustrate how such techniques may be used to explore the quality of the information in a spectrum.

Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

NASA Astrophysics Data System (ADS)

Neville, Simon P.; Averbukh, Vitali; Ruberti, Marco; Yun, Renjie; Patchkovskii, Serguei; Chergui, Majed; Stolow, Albert; Schuurman, Michael S.

2016-10-01

We investigate the sensitivity of X-ray absorption spectra, simulated using a general method, to properties of molecular excited states. Recently, Averbukh and co-workers [M. Ruberti et al., J. Chem. Phys. 140, 184107 (2014)] introduced an efficient and accurate L 2 method for the calculation of excited state valence photoionization cross-sections based on the application of Stieltjes imaging to the Lanczos pseudo-spectrum of the algebraic diagrammatic construction (ADC) representation of the electronic Hamiltonian. In this paper, we report an extension of this method to the calculation of excited state core photoionization cross-sections. We demonstrate that, at the ADC(2)x level of theory, ground state X-ray absorption spectra may be accurately reproduced, validating the method. Significantly, the calculated X-ray absorption spectra of the excited states are found to be sensitive to both geometric distortions (structural dynamics) and the electronic character (electronic dynamics) of the initial state, suggesting that core excitation spectroscopies will be useful probes of excited state non-adiabatic dynamics. We anticipate that the method presented here can be combined with ab initio molecular dynamics calculations to simulate the time-resolved X-ray spectroscopy of excited state molecular wavepacket dynamics.

The calculated in vitro and in vivo chlorophyll a absorption bandshape.

PubMed Central

Zucchelli, Giuseppe; Jennings, Robert C; Garlaschi, Flavio M; Cinque, Gianfelice; Bassi, Roberto; Cremonesi, Oliviero

2002-01-01

The room temperature absorption bandshape for the Q transition region of chlorophyll a is calculated using the vibrational frequency modes and Franck-Condon (FC) factors obtained by line-narrowing spectroscopies of chlorophyll a in a glassy (Rebane and Avarmaa, Chem. Phys. 1982; 68:191-200) and in a native environment (Gillie et al., J. Phys. Chem. 1989; 93:1620-1627) at low temperatures. The calculated bandshapes are compared with the absorption spectra of chlorophyll a measured in two different solvents and with that obtained in vivo by a mutational analysis of a chlorophyll-protein complex. It is demonstrated that the measured distributions of FC factors can account for the absorption bandshape of chlorophyll a in a hexacoordinated state, whereas, when pentacoordinated, reduced FC coupling for vibrational frequencies in the range 540-850 cm(-1) occurs. The FC factor distribution for pentacoordinated chlorophyll also describes the native chlorophyll a spectrum but, in this case, either a low-frequency mode (nu < 200 cm(-1)) must be added or else the 262-cm(-1) mode must increase in coupling by about one order of magnitude to describe the skewness of the main absorption bandshape. PMID:11751324

Paper area density measurement from forward transmitted scattered light

DOEpatents

Koo, Jackson C.

2001-01-01

A method whereby the average paper fiber area density (weight per unit area) can be directly calculated from the intensity of transmitted, scattered light at two different wavelengths, one being a non-absorpted wavelength. Also, the method makes it possible to derive the water percentage per fiber area density from a two-wavelength measurement. In the optical measuring technique optical transmitted intensity, for example, at 2.1 microns cellulose absorption line is measured and compared with another scattered, optical transmitted intensity reference in the nearby spectrum region, such as 1.68 microns, where there is no absorption. From the ratio of these two intensities, one can calculate the scattering absorption coefficient at 2.1 microns. This absorption coefficient at this wavelength is, then, experimentally correlated to the paper fiber area density. The water percentage per fiber area density can be derived from this two-wavelength measurement approach.

Detection of sub-MeV dark matter with three-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Hochberg, Yonit; Kahn, Yonatan; Lisanti, Mariangela; Zurek, Kathryn M.; Grushin, Adolfo G.; Ilan, Roni; Griffin, Sinéad M.; Liu, Zhen-Fei; Weber, Sophie F.; Neaton, Jeffrey B.

2018-01-01

We propose the use of three-dimensional Dirac materials as targets for direct detection of sub-MeV dark matter. Dirac materials are characterized by a linear dispersion for low-energy electronic excitations, with a small band gap of O (meV ) if lattice symmetries are broken. Dark matter at the keV scale carrying kinetic energy as small as a few meV can scatter and excite an electron across the gap. Alternatively, bosonic dark matter as light as a few meV can be absorbed by the electrons in the target. We develop the formalism for dark matter scattering and absorption in Dirac materials and calculate the experimental reach of these target materials. We find that Dirac materials can play a crucial role in detecting dark matter in the keV to MeV mass range that scatters with electrons via a kinetically mixed dark photon, as the dark photon does not develop an in-medium effective mass. The same target materials provide excellent sensitivity to absorption of light bosonic dark matter in the meV to hundreds of meV mass range, superior to all other existing proposals when the dark matter is a kinetically mixed dark photon.

Scattering and radiative properties of complex soot and soot-containing particles

NASA Astrophysics Data System (ADS)

Liu, L.; Mishchenko, M. I.; Mackowski, D. W.; Dlugach, J.

2012-12-01

Tropospheric soot and soot containing aerosols often exhibit nonspherical overall shapes and complex morphologies. They can externally, semi-externally, and internally mix with other aerosol species. This poses a tremendous challenge in particle characterization, remote sensing, and global climate modeling studies. To address these challenges, we used the new numerically exact public-domain Fortran-90 code based on the superposition T-matrix method (STMM) and other theoretical models to analyze the potential effects of aggregation and heterogeneity on light scattering and absorption by morphologically complex soot containing particles. The parameters we computed include the whole scattering matrix elements, linear depolarization ratios, optical cross-sections, asymmetry parameters, and single scattering albedos. It is shown that the optical characteristics of soot and soot containing aerosols very much depend on particle sizes, compositions, and aerosol overall shapes. The soot particle configurations and heterogeneities can have a substantial effect that can result in a significant enhancement of extinction and absorption relative to those computed from the Lorenz-Mie theory. Meanwhile the model calculated information combined with in-situ and remote sensed data can be used to constrain soot particle shapes and sizes which are much needed in climate models.

Influence of europium (Eu3+) ions on the optical properties of boro tellurite glasses

NASA Astrophysics Data System (ADS)

Devaraja, C.; Gowda, G. V. Jagadeesha; Eraiah, B.

2018-05-01

The influence of Eu3+ ions on the Optical properties of Boro Tellurite Glasses of (70-x) B2O3-15TeO2-10Na2O- 5PbO-xEu2O3 with x = 0, 0.1, 0.2, 0.3, 0.4 and 0.5 mol% glasses were prepared by conventional melt quenching method and their physical and optical properties were investigated by using UV absorption spectra, which was recorded at room temperature in the UV-visible region of wavelength 200-1100 nm. By the absorption edge studies, the values of optical bandgap energies have been evaluated. The direct and indirect bandgap values ranges between 3.362 to 3.650 eV and 2.011 to 2.863 eV respectively. The refractive index, molar refraction and polarizability of oxide ions have been calculated by using Lorentz-Lorentz relations. The refractive index and molar refraction values were ranges from 2.241 to 2.358 and 76.147 to 79.915 cm3 respectively. The non-linear variations of the above optical parameters were discussed with respect to small variation of europium (Eu3+) ion concentration.

Tuning the competition between ferromagnetism and antiferromagnetism in a half-doped manganite through magnetoelectric coupling.

PubMed

Yi, Di; Liu, Jian; Okamoto, Satoshi; Jagannatha, Suresha; Chen, Yi-Chun; Yu, Pu; Chu, Ying-Hao; Arenholz, Elke; Ramesh, R

2013-09-20

We investigate the possibility of controlling the magnetic phase transition of the heterointerface between a half-doped manganite La(0.5)Ca(0.5)MnO(3) and a multiferroic BiFeO(3) (BFO) through magnetoelectric coupling. Using macroscopic magnetometry and element-selective x-ray magnetic circular dichroism at the Mn and Fe L edges, we discover that the ferroelectric polarization of BFO controls simultaneously the magnetization of BFO and La(0.5)Ca(0.5)MnO(3) (LCMO). X-ray absorption spectra at the oxygen K edge and linear dichroism at the Mn L edge suggest that the interfacial coupling is mainly derived from the superexchange between Mn and Fe t(2g) spins. The combination of x-ray absorption spectroscopy and mean-field theory calculations reveals that the d-electron modulation of Mn cations changes the magnetic coupling in LCMO, which controls the enhanced canted moments of interfacial BFO via the interfacial coupling. Our results demonstrate that the competition between ferromagnetic and antiferromagnetic instability can be modulated by an electric field at the heterointerface, providing another pathway for the electrical field control of magnetism.

Optical losses in p-type layers of GaN ridge waveguides in the IR region

NASA Astrophysics Data System (ADS)

Westreich, Ohad; Katz, Moti; Atar, Gil; Paltiel, Yossi; Sicron, Noam

2017-07-01

Optical losses in c-plane (0001) GaN ridge waveguides, containing Mg-doped layers, were measured at 1064 nm, using the Fabry-Perot method. The losses increase linearly with the modal content of the p-layer, indicating that the absorption in these waveguides is dominated by p-layer absorption. The p-layer absorption is strongly anisotropic with E⊥c losses 4 times higher than E∥c. The absorption is temperature independent between 10 °C and 60 °C, supporting the possibility that it is related to Mg-bound holes.

The molecular structure and absorption spectrum of hydroxy substituted dibenzoylmethanatoboron difluoride in solution: A theoretical and experimental study

NASA Astrophysics Data System (ADS)

Gelfand, Natalia; Freidzon, Alexandra; Fedorenko, Elena

2018-01-01

Electronic spectroscopy and quantum chemistry are used to study the structure and absorption spectra of the hydroxy substituted dibenzoylmethanatoboron difluoride (OHDBMBF2) in solutions. Introducing a hydroxy group in the diketonate moiety allows the dye to form intermolecular complexes with proton acceptors, such as solvents or analytes, thus making it a promising chemical sensor. Our calculations show that donor oxygen-containing solvents break the intramolecular hydrogen bond Osbnd H···Odik and form an intermolecular Osbnd H···Osolv bond thus disrupting the coplanarity of the dye and affecting the position and shape of its absorption bands. The spectra calculated with explicit solvent combined with polarizable continuum model (PCM) better agree with the experiment than those calculated only within PCM.

Computer simulation of selective absorption of radiation by the components of a light-scattering layer

NASA Astrophysics Data System (ADS)

Kozakov, O. N.

2002-10-01

A method of calculating the partial characteristics of radiation absorption by the components of light-scattering disperse layers is proposed. This method is based on statistical modeling (the Monte Carlo method). The absorptivities of photographic gelatin and silver bromide microcrystals and the corresponding distributions of the absorbed energy over the layer thickness are calculated using the example of an interaction between actinic radiation and silver halide photographic layers in the wavelength range λ=200 440 nm. The following structural parameters of the photographic layer are used in the calculation: the mean size of emulsion crystals d=0.5 μm; the polydispersity C V =25%; the volume concentrations C V =10, 20, and 30%; and the thickness of the emulsion layer H=10 μm.

Study of absorption and re-emission processes in a ternary liquid scintillation system

NASA Astrophysics Data System (ADS)

Xiao, Hua-Lin; Li, Xiao-Bo; Zheng, Dong; Cao, Jun; Wen, Liang-Jian; Wang, Nai-Yan

2010-11-01

Liquid scintillators are widely used as the neutrino target in neutrino experiments. The absorption and emission of different components of a ternary liquid scintillator (Linear Alkyl Benzene (LAB) as the solvent, 2,5-diphenyloxazole (PPO) as the fluor and p-bis-(o-methylstyryl)-benzene (bis-MSB) as wavelength shifter) are studied. It is shown that the absorption of this liquid scintillator is dominant by LAB and PPO at wavelengths less than 349 nm, and the absorption by bis-MSB becomes prevalent at the wavelength larger than 349 nm. The fluorescence quantum yields, which are the key parameters to model the absorption and re-emission processes in large liquid scintillation detectors, are measured.

Numerical study of surface plasmon enhanced nonlinear absorption and refraction.

PubMed

Kohlgraf-Owens, Dana C; Kik, Pieter G

2008-07-07

Maxwell Garnett effective medium theory is used to study the influence of silver nanoparticle induced field enhancement on the nonlinear response of a Kerr-type nonlinear host. We show that the composite nonlinear absorption coefficient, beta(c), can be enhanced relative to the host nonlinear absorption coefficient near the surface plasmon resonance of silver nanoparticles. This enhancement is not due to a resonant enhancement of the host nonlinear absorption, but rather due to a phase shifted enhancement of the host nonlinear refractive response. The enhancement occurs at the expense of introducing linear absorption, alpha(c), which leads to an overall reduced figure of merit beta(c)/alpha(c) for nonlinear absorption. For thin (< 1 microm) composites, the use of surface plasmons is found to result in an increased nonlinear absorption response compared to that of the host material.

Photorefractive Nonlinear Optics

DTIC Science & Technology

1991-01-15

conjugate interferometer for the measurement of thin film thickness, refractive index and absorption coefficients. Also, we have investigated...conjugate interferometer for the measurement of thin film thickness, refractive index and absorption coefficients. Also, we have investigated...interaction by considering the refractive index grating as a linear superposition of the gratings from each of the frequency components of the

A surface renewal model for unsteady-state mass transfer using the generalized Danckwerts age distribution function

PubMed Central

Horvath, Isabelle R.

2018-01-01

The recently derived steady-state generalized Danckwerts age distribution is extended to unsteady-state conditions. For three different wind speeds used by researchers on air–water heat exchange on the Heidelberg Aeolotron, calculations reveal that the distribution has a sharp peak during the initial moments, but flattens out and acquires a bell-shaped character with process time, with the time taken to attain a steady-state profile being a strong and inverse function of wind speed. With increasing wind speed, the age distribution narrows significantly, its skewness decreases and its peak becomes larger. The mean eddy renewal time increases linearly with process time initially but approaches a final steady-state value asymptotically, which decreases dramatically with increased wind speed. Using the distribution to analyse the transient absorption of a gas into a large body of liquid, assuming negligible gas-side mass-transfer resistance, estimates are made of the gas-absorption and dissolved-gas transfer coefficients for oxygen absorption in water at 25°C for the three different wind speeds. Under unsteady-state conditions, these two coefficients show an inverse behaviour, indicating a heightened accumulation of dissolved gas in the surface elements, especially during the initial moments of absorption. However, the two mass-transfer coefficients start merging together as the steady state is approached. Theoretical predictions of the steady-state mass-transfer coefficient or transfer velocity are in fair agreement (average absolute error of prediction = 18.1%) with some experimental measurements of the same for the nitrous oxide–water system at 20°C that were made in the Heidelberg Aeolotron. PMID:29892429

Absorber Model: the Halo-like model for the Lyman-α forest

NASA Astrophysics Data System (ADS)

Iršič, Vid; McQuinn, Matthew

2018-04-01

We present a semi-analytic model for the Lyman-α forest that is inspired by the Halo Model. This model is built on the absorption line decomposition of the forest. Flux correlations are decomposed into those within each absorption line (the 1-absorber term) and those between separate lines (the 2-absorber term), treating the lines as biased tracers of the underlying matter fluctuations. While the nonlinear exponential mapping between optical depth and flux requires an infinite series of moments to calculate any statistic, we show that this series can be re-summed (truncating at the desired order in the linear matter overdensity). We focus on the z=2–3 line-of-sight power spectrum. Our model finds that 1-absorber term dominates the power on all scales, with most of its contribution coming from H I columns of 1014–1015 cm‑2, while the smaller 2-absorber contribution comes from lower columns that trace overdensities of a few. The prominence of the 1-absorber correlations indicates that the line-of-sight power spectrum is shaped principally by the lines' number densities and their absorption profiles, with correlations between lines contributing to a lesser extent. We present intuitive formulae for the effective optical depth as well as the large-scale limits of 1-absorber and 2-absorber terms, which simplify to integrals over the H I column density distribution with different equivalent-width weightings. With minimalist models for the bias of absorption systems and their peculiar velocity broadening, our model predicts values for the density bias and velocity gradient bias that are consistent with those found in simulations.

Luminescent hyperbolic metasurfaces

NASA Astrophysics Data System (ADS)

Smalley, J. S. T.; Vallini, F.; Montoya, S. A.; Ferrari, L.; Shahin, S.; Riley, C. T.; Kanté, B.; Fullerton, E. E.; Liu, Z.; Fainman, Y.

2017-01-01

When engineered on scales much smaller than the operating wavelength, metal-semiconductor nanostructures exhibit properties unobtainable in nature. Namely, a uniaxial optical metamaterial described by a hyperbolic dispersion relation can simultaneously behave as a reflective metal and an absorptive or emissive semiconductor for electromagnetic waves with orthogonal linear polarization states. Using an unconventional multilayer architecture, we demonstrate luminescent hyperbolic metasurfaces, wherein distributed semiconducting quantum wells display extreme absorption and emission polarization anisotropy. Through normally incident micro-photoluminescence measurements, we observe absorption anisotropies greater than a factor of 10 and degree-of-linear polarization of emission >0.9. We observe the modification of emission spectra and, by incorporating wavelength-scale gratings, show a controlled reduction of polarization anisotropy. We verify hyperbolic dispersion with numerical simulations that model the metasurface as a composite nanoscale structure and according to the effective medium approximation. Finally, we experimentally demonstrate >350% emission intensity enhancement relative to the bare semiconducting quantum wells.

Validation of an analytical method for the quantitative determination of selenium in bacterial biomass by ultraviolet-visible spectrophotometry.

PubMed

Mörschbächer, Ana Paula; Dullius, Anja; Dullius, Carlos Henrique; Bandt, Cassiano Ricardo; Kuhn, Daniel; Brietzke, Débora Tairini; Malmann Kuffel, Fernando José; Etgeton, Henrique Pretto; Altmayer, Taciélen; Gonçalves, Tamara Engelmann; Oreste, Eliézer Quadro; Ribeiro, Anderson Schwingel; de Souza, Claucia Fernanda Volken; Hoehne, Lucélia

2018-07-30

The present paper describes the validation of a spectrophotometry method involving molecular absorption in the visible ultraviolet-visible (UV-Vis) region for selenium (Se) determination in the bacterial biomass produced by lactic acid bacteria (LAB). The method was found to be suitable for the target application and presented a linearity range from 0.025 to 0.250 mg/L Se. The angular and linear coefficients of the linear equation were 1.0678 and 0.0197 mg/L Se, respectively, and the linear correlation coefficient (R 2 ) was 0.9991. Analyte recovery exceeded 96% with a relative standard deviation (RSD) below 3%. The Se contents in LAB ranged from 0.01 to 20 mg/g. The Se contents in the bacterial biomass determined by UV-Vis were not significantly different (p > 0.05) those determined by graphite furnace atomic absorption spectrometry. Thus, Se can be quantified in LAB biomass using this relatively simpler technique. Copyright © 2018 Elsevier Ltd. All rights reserved.

In vivo percutaneous absorption of boron as boric acid, borax, and disodium octaborate tetrahydrate in humans: a summary.

PubMed

Wester, R C; Hui, X; Maibach, H I; Bell, K; Schell, M J; Northington, D J; Strong, P; Culver, B D

1998-01-01

Literature from the first half of this century reports concern for toxicity from topical use of boric acid, but assessment of percutaneous absorption has been impaired by lack of analytical sensitivity. Analytical methods in this study included inductively coupled plasma-mass spectrometry, which now allows quantitation of percutaneous absorption of 10B in 10B-enriched boric acid, borax, and disodium octaborate tetrahydrate (DOT) in biological matrices. This made it possible, in the presence of comparatively large natural dietary boron intakes for the in vivo segment of this study, to quantify the boron passing through skin. Human volunteers were dosed with 10B-enriched boric acid, 5.0%, borax, 5.0%, or disodium octaborate tetrahydrate, 10% in aqueous solutions. Urinalysis, for boron and changes in boron isotope ratios, was used to measure absorption. Boric acid in vivo percutaneous absorption was 0.226 (SD = 0.125) mean percent dose, with flux and permeability constant (Kp) calculated at 0.009 microg/cm2/h and 1.9 x 10(-7) cm/h, respectively. Borax absorption was 0.210 (SD = 0.194) mean percent dose, with flux and Kp calculated at 0.009 microg/cm2/h and 1.8 x 10(-7) cm/h, respectively. DOT absorption was 0.122 (SD = 0.108) mean percent, with flux and Kp calculated at 0.01 microg/cm2/h and 1.0 x 10(-7) cm/h, respectively. Pretreatment with the potential skin irritant 2% sodium lauryl sulfate had no effect on boron skin absorption. These in vivo results show that percutaneous absorption of boron, as boric acid, borax, and disodium octaborate tetrahydrate, through intact human skin is low and is significantly less than the average daily dietary intake. This very low boron skin absorption makes it apparent that, for the borates tested, the use of gloves to prevent systemic uptake is unnecessary. These findings do not apply to abraded or otherwise damaged skin.

Would the solvent effect be the main cause of band shift in the theoretical absorption spectrum of large lanthanide complexes?

NASA Astrophysics Data System (ADS)

Freire, Ricardo O.; Rodrigues, Nailton M.; Rocha, Gerd B.; Gimenez, Iara F.; da Costa Junior, Nivan B.

2011-06-01

As most reactions take place in solution, the study of solvent effects on relevant molecular properties - either by experimental or theoretical methods - is crucial for the design of new processes and prediction of technological properties. In spite of this, only few works focusing the influence of the solvent nature specifically on the spectroscopic properties of lanthanide complexes can be found in the literature. The present work describes a theoretical study of the solvent effect on the prediction of the absorption spectra for lanthanide complexes, but other possible relevant factors have been also considered such as the molecular geometry and the excitation window used for interaction configuration (CI) calculations. The [Eu(ETA) 2· nH 2O] +1 complex has been chosen as an ideal candidate for this type of study due to its small number of atoms (only 49) and also because the absorption spectrum exhibits a single band. Two Monte Carlo simulations were performed, the first one considering the [Eu(ETA) 2] +1 complex in 400 water molecules, evidencing that the complex presents four coordinated water molecules. The second simulation considered the [Eu(ETA) 2·4H 2O] +1 complex in 400 ethanol molecules, in order to evaluate the solvent effect on the shift of the maximum absorption in calculated spectra, compared to the experimental one. Quantum chemical studies were also performed in order to evaluate the effect of the accuracy of calculated ground state geometry on the prediction of absorption spectra. The influence of the excitation window used for CI calculations on the spectral shift was also evaluated. No significant solvent effect was found on the prediction of the absorption spectrum for [Eu(ETA) 2·4H 2O] +1 complex. A small but significant effect of the ground state geometry on the transition energy and oscillator strength was also observed. Finally it must be emphasized that the absorption spectra of lanthanide complexes can be predicted with great accuracy by the combined use of semiempirical Sparkle/AM1 and INDO/S-CIS as long as the largest possible excitation window is used in the configuration interaction calculation.

Fast photoacoustic imaging system based on 320-element linear transducer array.

PubMed

Yin, Bangzheng; Xing, Da; Wang, Yi; Zeng, Yaguang; Tan, Yi; Chen, Qun

2004-04-07

A fast photoacoustic (PA) imaging system, based on a 320-transducer linear array, was developed and tested on a tissue phantom. To reconstruct a test tomographic image, 64 time-domain PA signals were acquired from a tissue phantom with embedded light-absorption targets. A signal acquisition was accomplished by utilizing 11 phase-controlled sub-arrays, each consisting of four transducers. The results show that the system can rapidly map the optical absorption of a tissue phantom and effectively detect the embedded light-absorbing target. By utilizing the multi-element linear transducer array and phase-controlled imaging algorithm, we thus can acquire PA tomography more efficiently, compared to other existing technology and algorithms. The methodology and equipment thus provide a rapid and reliable approach to PA imaging that may have potential applications in noninvasive imaging and clinic diagnosis.

Calculation of the radiative heat exchange in a conical cavity of complex configuration with an absorptive medium

NASA Technical Reports Server (NTRS)

Surinov, Y. A.; Fedyanin, V. E.

1975-01-01

The generalized zonal method is used to calculate the distribution of the temperature factor on the lateral surface of a conical cavity of complex configuration (a Laval nozzle) containing an absorptive medium. The highest values of the radiation density occur on the converging part of the lateral surface of the complex conical cavity (Laval nozzle).

Donor impurity-related linear and nonlinear intraband optical absorption coefficients in quantum ring: effects of applied electric field and hydrostatic pressure

PubMed Central

2012-01-01

The linear and nonlinear intraband optical absorption coefficients in GaAs three-dimensional single quantum rings are investigated. Taking into account the combined effects of hydrostatic pressure and electric field, applied along the growth direction of the heterostructure, the energies of the ground and first excited states of a donor impurity have been found using the effective mass approximation and a variational method. The energies of these states are examined as functions of the dimensions of the structure, electric field, and hydrostatic pressure. We have also investigated the dependencies of the linear, nonlinear, and total optical absorption coefficients as a function of incident photon energy for several configurations of the system. It is found that the variation of distinct sizes of the structure leads to either a redshift and/or a blueshift of the resonant peaks of the intraband optical spectrum. In addition, we have found that the application of an electric field leads to a redshift, whereas the influence of hydrostatic pressure leads to a blueshift (in the case of on-ring-center donor impurity position) of the resonant peaks of the intraband optical spectrum. PMID:23021497

Anharmonic resonance absorption of short laser pulses in clusters: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Mahalik, S. S.; Kundu, M.

2016-12-01

Linear resonance (LR) absorption of an intense 800 nm laser light in a nano-cluster requires a long laser pulse >100 fs when Mie-plasma frequency ( ω M ) of electrons in the expanding cluster matches the laser frequency (ω). For a short duration of the pulse, the condition for LR is not satisfied. In this case, it was shown by a model and particle-in-cell (PIC) simulations [Phys. Rev. Lett. 96, 123401 (2006)] that electrons absorb laser energy by anharmonic resonance (AHR) when the position-dependent frequency Ω [ r ( t ) ] of an electron in the self-consistent anharmonic potential of the cluster satisfies Ω [ r ( t ) ] = ω . However, AHR remains to be a debate and still obscure in multi-particle plasma simulations. Here, we identify AHR mechanism in a laser driven cluster using molecular dynamics (MD) simulations. By analyzing the trajectory of each MD electron and extracting its Ω [ r ( t ) ] in the self-generated anharmonic plasma potential, it is found that electron is outer ionized only when AHR is met. An anharmonic oscillator model, introduced here, brings out most of the features of MD electrons while passing the AHR. Thus, we not only bridge the gap between PIC simulations, analytical models, and MD calculations for the first time but also unequivocally prove that AHR process is a universal dominant collisionless mechanism of absorption in the short pulse regime or in the early time of longer pulses in clusters.

On-line ionic liquid-based preconcentration system coupled to flame atomic absorption spectrometry for trace cadmium determination in plastic food packaging materials.

PubMed

Martinis, Estefanía M; Olsina, Roberto A; Altamirano, Jorgelina C; Wuilloud, Rodolfo G

2009-05-15

A novel on-line preconcentration method based on liquid-liquid (L-L) extraction with room temperature ionic liquids (RTILs) coupled to flame atomic absorption spectrometry (FAAS) was developed for cadmium determination in plastic food packaging materials. The methodology is based on the complexation of Cd with 2-(5-bromo-2-pyridylazo)-5-diethylaminophenol (5-Br-PADAP) reagent after sample digestion followed by extraction of the complex with the RTIL 1-butyl-3-methylimidazolium hexafluorophosphate ([C(4)mim][PF(6)]). The mixture was loaded into a flow injection analysis (FIA) manifold and the RTIL rich-phase was retained in a microcolumn filled with silica gel. The RTIL rich-phase was then eluted directly into FAAS. A enhancement factor of 35 was achieved with 20 mL of sample. The limit of detection (LOD), obtained as IUPAC recommendation, was 6 ng g(-1) and the relative standard deviation (R.S.D.) for 10 replicates at 10 microg L(-1) Cd concentration level was 3.9%, calculated at the peak heights. The calibration graph was linear and a correlation coefficient of 0.9998 was achieved. The accuracy of the method was evaluated by both a recovery study and comparison of results with direct determination by electrothermal atomic absorption spectrometry (ETAAS). The method was successfully applied for Cd determination in plastic food packaging materials and Cd concentrations found were in the range of 0.04-10.4 microg g(-1).

Effect of pressure variation on structural, elastic, mechanical, optoelectronic and thermodynamic properties of SrNaF3 fluoroperovskite

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-12-01

The effect of pressure variation on structural, electronic, elastic, mechanical, optical and thermodynamic characteristics of cubic SrNaF3 fluoroperovskite have been investigated by employing first-principles method within the framework of gradient approximation (GGA). For the total energy calculations, we have used the full-potential linearized augmented plane wave (FP-LAPW) method. Thermodynamic properties are computed in terms of quasi-harmonic Debye model. The pressure effects are determined in the range of 0-25 GPa, in which mechanical stability of SrNaF3 fluoroperovskite remains valid. A prominent decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 25 GPa. The effect of increase in pressure on band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on set of isotropic elastic parameters and their related properties are numerically estimated for SrNaF3 polycrystalline aggregate. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is observed as pressure is increased from 0 to 25 GPa. We have successfully obtained variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities with pressure and temperature in the range of 0-25 GPa and 0-600 K. All the calculated optical properties such as the complex dielectric function ɛ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n(ω), reflectivity R(ω), and effective number of electrons n eff, via sum rules shift towards the higher energies under the application of pressure.

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu 3 N

DOE Office of Scientific and Technical Information (OSTI.GOV)

Birkett, Max; Savory, Christopher N.; Fioretti, Angela N.

The temperature-dependence of the direct band gap and thermal expansion in the metastable anti-ReO 3 semiconductor Cu 3N are investigated between 4.2 and 300 K by Fourier-transform infrared spectroscopy and x-ray diffraction. Complementary refractive index spectra are determined by spectroscopic ellipsometry at 300K. A direct gap of 1.68eV is associated with the absorption onset at 300K, which strengthens continuously and reaches a magnitude of 3.5 x 10 5cm -1 at 2.7eV, suggesting potential for photovoltaic applications. Notably, the direct gap redshifts by just 24meV between 4.2 and 300K, giving an atypically small band-gap temperature coefficient dE g/dT of -0.082meV/K. Additionally,more » the band structure, dielectric function, phonon dispersion, linear expansion, and heat capacity are calculated using density functional theory; remarkable similarities between the experimental and calculated refractive index spectra support the accuracy of these calculations, which indicate beneficially low hole effective masses and potential negative thermal expansion below 50K. To assess the lattice expansion contribution to the band-gap temperature-dependence, a quasiharmonic model fit to the observed lattice contraction finds a monotonically decreasing linear expansion (descending past 10 -6K -1 below 80K), while estimating the Debye temperature, lattice heat capacity, and Gruneisen parameter. Accounting for lattice and electron-phonon contributions to the observed band-gap evolution suggests average phonon energies that are qualitatively consistent with predicted maxima in the phonon density of states. Furthermore, as band-edge temperature-dependence has significant consequences for device performance, copper nitride should be well suited for applications that require a largely temperature-invariant band gap.« less

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitride Cu 3 N

DOE PAGES

Birkett, Max; Savory, Christopher N.; Fioretti, Angela N.; ...

2017-03-06

The temperature-dependence of the direct band gap and thermal expansion in the metastable anti-ReO 3 semiconductor Cu 3N are investigated between 4.2 and 300 K by Fourier-transform infrared spectroscopy and x-ray diffraction. Complementary refractive index spectra are determined by spectroscopic ellipsometry at 300K. A direct gap of 1.68eV is associated with the absorption onset at 300K, which strengthens continuously and reaches a magnitude of 3.5 x 10 5cm -1 at 2.7eV, suggesting potential for photovoltaic applications. Notably, the direct gap redshifts by just 24meV between 4.2 and 300K, giving an atypically small band-gap temperature coefficient dE g/dT of -0.082meV/K. Additionally,more » the band structure, dielectric function, phonon dispersion, linear expansion, and heat capacity are calculated using density functional theory; remarkable similarities between the experimental and calculated refractive index spectra support the accuracy of these calculations, which indicate beneficially low hole effective masses and potential negative thermal expansion below 50K. To assess the lattice expansion contribution to the band-gap temperature-dependence, a quasiharmonic model fit to the observed lattice contraction finds a monotonically decreasing linear expansion (descending past 10 -6K -1 below 80K), while estimating the Debye temperature, lattice heat capacity, and Gruneisen parameter. Accounting for lattice and electron-phonon contributions to the observed band-gap evolution suggests average phonon energies that are qualitatively consistent with predicted maxima in the phonon density of states. Furthermore, as band-edge temperature-dependence has significant consequences for device performance, copper nitride should be well suited for applications that require a largely temperature-invariant band gap.« less

Influence of electrically induced refraction and absorption on the measurement of spin current by pockels effect in GaAs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Houquan; She, Weilong, E-mail: shewl@mail.sysu.edu.cn

2015-03-14

The pockels effect could be utilized to measure spin current in semiconductors for linear electro-optic coefficient can be induced by spin current. When dc electric field is applied, the carriers will shift in k space, which could lead to the change of refraction and absorption coefficients. In this paper, we investigate the influence of the induced change of the refraction and absorption coefficients on the measurement of spin current by pockels effect in GaAs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thappily, Praveen, E-mail: pravvmon@gmail.com, E-mail: shiiuvenus@gmail.com; Shiju, K., E-mail: pravvmon@gmail.com, E-mail: shiiuvenus@gmail.com

Green synthesis of silver nanoparticles was achieved by simple visible light irradiation using aloe barbadensis leaf extract as reducing agent. UV-Vis spectroscopic analysis was used for confirmation of the successful formation of nanoparticles. Investigated the effect of light irradiation time on the light absorption of the nanoparticles. It is observed that upto 25 minutes of light irradiation, the absorption is linearly increasing with time and after that it becomes saturated. Finally, theoretically fitted the time-absorption graph and modeled a relation between them with the help of simulation software.

Calculations of Aerosol Radiative Forcing in the SAFARI Region from MODIS Data

NASA Technical Reports Server (NTRS)

Remer, L. A.; Ichoku, C.; Kaufman, Y. J.; Chu, D. A.

2003-01-01

SAFARI 2000 provided the opportunity to validate MODIS aerosol retrievals and to correct any assumptions in the retrieval process. By comparing MODIS retrievals with ground-based sunphotometer data, we quantified the degree to which the MODIS algorithm underestimated the aerosol optical thickness. This discrepancy was attributed to underestimating the degree of light absorption by the southern African smoke aerosol. Correcting for this underestimation of absorption, produces more realistic aerosol retrievals that allow various applications of the MODIS aerosol products. One such application is the calculation of the aerosol radiative forcing at the top and bottom of the atmosphere. The combination of MODIS accuracy, coverage, resolution and the ability to separate fine and coarse mode make this calculation substantially advanced over previous attempts with other satellites. We focus on the oceans adjacent to southern Africa and use a solar radiative transfer model to perform the flux calculations. The forcing at the top of atmosphere is calculated to be 10 W/sq m, while the forcing at the surface is -26 W/sq m. These results resemble those calculated from INDOEX data, and are most sensitive to assumptions of aerosol absorption, the same parameter that initially interfered with our retrievals.

Ab-initio study on the absorption spectrum of color change sapphire based on first-principles calculations with considering lattice relaxation-effect

NASA Astrophysics Data System (ADS)

Novita, Mega; Nagoshi, Hikari; Sudo, Akiho; Ogasawara, Kazuyoshi

2018-01-01

In this study, we performed an investigation on α-Al2O3: V3+ material, or the so-called color change sapphire, based on first-principles calculations without referring to any experimental parameter. The molecular orbital (MO) structure was estimated by the one-electron MO calculations using the discrete variational-Xα (DV-Xα) method. Next, the absorption spectra were estimated by the many-electron calculations using the discrete variational multi-electron (DVME) method. The effect of lattice relaxation on the crystal structures was estimated based on the first-principles band structure calculations. We performed geometry optimizations on the pure α-Al2O3 and with the impurity V3+ ion using Cambridge Serial Total Energy Package (CASTEP) code. The effect of energy corrections such as configuration dependence correction and correlation correction was also investigated in detail. The results revealed that the structural change on the α-Al2O3: V3+ resulted from the geometry optimization improved the calculated absorption spectra. By a combination of both the lattice relaxation-effect and the energy correction-effect improve the agreement to the experiment fact.

Electron and optical properties of fullerene C70 within the conception of a strongly correlated state

NASA Astrophysics Data System (ADS)

Lobanov, B. V.; Murzashev, A. I.

2017-02-01

In the framework of the Hubbard model in the static fluctuation approximation, the energy spectrum of fullerene C70 with allowance for different lengths of the bonds between nonequivalent nodes is calculated. On the basis of the calculated energy spectrum, the optical absorption spectrum in the ultraviolet and visible region is simulated. A good qualitative agreement between the calculated and measured absorption spectra and between the measured and theoretical values of the gap width between the highest occupied and the lowest unoccupied molecular orbital is found.

Effect of dietary phosphorus on intestinal phosphorus absorption in growing Holstein steers.

PubMed

Feng, X; Ronk, E; Hanigan, M D; Knowlton, K F; Schramm, H; McCann, M

2015-05-01

The effect of dietary P intake on intestinal P absorption was evaluated in growing Holstein steers. Diets varying in P content (0.15, 0.27, 0.36, and 0.45%, DM basis) were fed to 8 steers (174±10kg of BW) fitted with permanent duodenal and ileal cannulas in a replicated 4×4 Latin square with 14-d periods. Ytterbium-labeled corn silage and cobalt-EDTA were used as particulate and liquid phase markers, respectively, to measure digesta flow. Duodenal and ileal samples and spot urine samples were collected every 9 h from d 11 to 14. Total fecal collection was conducted on d 11 to 14 with fecal bags. Blood samples were collected from the coccygeal vessel on d 14. Feed, digesta, and fecal samples were analyzed for total P and inorganic P. Data were analyzed using PROC GLIMMIX in SAS with a model including treatment, square, period, and interaction of treatment and square. Preplanned contrasts were used to evaluate linear and quadratic treatment effects. Results were reported as least squares means. Dry matter intake (mean=4.90kg/d, 2.8% of BW) and apparent DM digestibility (mean=78.1%) were unaffected by treatment. Duodenal and ileal flow of total P increased linearly with increasing P intake (13.4, 18.5, 23.0, and 27.4g/d; 6.80, 7.87, 8.42, and 10.4g/d). Increasing P intake increased the quantity of P absorbed from the small intestine linearly (6.96, 11.1, 14.6, and 17.2g/d), but absorption efficiency was unchanged (mean=59.6%). Phosphorus was absorbed on a net basis from the large intestine, but this was not affected by treatment and was a small proportion of total P absorption. Blood inorganic P increased linearly with increased dietary P (4.36, 6.31, 7.68, and 8.5mg/dL) and salivary P secretion was unchanged (mean=5.79g/d), suggesting that rumen function was prioritized during short-term P deficiency. These data showing an absence of change in absorption efficiency and salivary P secretion in the face of short-term P deficiency may be used to improve published models of P digestion, absorption, and metabolism. Copyright © 2015 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Photodissociation dynamics in the first absorption band of pyrrole. I. Molecular Hamiltonian and the Herzberg-Teller absorption spectrum for the A12(π σ* ) ←X˜ 1 A1(π π ) transition

NASA Astrophysics Data System (ADS)

Picconi, David; Grebenshchikov, Sergy Yu.

2018-03-01

This paper opens a series in which the photochemistry of the two lowest πσ* states of pyrrole and their interaction with each other and with the ground electronic state X ˜ are studied using ab initio quantum mechanics. New 24-dimensional potential energy surfaces for the photodissociation of the N-H bond and the formation of the pyrrolyl radical are calculated using the multiconfigurational perturbation theory (CASPT2) for the electronic states X ˜ (π π ) , 11A2(πσ*), and 11B1(πσ*) and locally diabatized. In this paper, the ab initio calculations are described and the photodissociation in the state 11A2(πσ*) is analyzed. The excitation 11 A2←X ˜ is mediated by the coordinate dependent transition dipole moment functions constructed using the Herzberg-Teller expansion. Nuclear dynamics, including 6, 11, and 15 active degrees of freedom, are studied using the multi-configurational time-dependent Hartree method. The focus is on the frequency resolved absorption spectrum as well as on the dissociation time scales and the resonance lifetimes. Calculations are compared with available experimental data. An approximate convolution method is developed and validated, with which absorption spectra can be calculated and assigned in terms of vibrational quantum numbers. The method represents the total absorption spectrum as a convolution of the diffuse spectrum of the detaching H-atom and the Franck-Condon spectrum of the heteroaromatic ring. Convolution calculation requires a minimal quantum chemical input and is a promising tool for studying the πσ* photodissociation in model biochromophores.

Development of novel two-photon absorbing chromophores

NASA Astrophysics Data System (ADS)

Rogers, Joy E.; Slagle, Jonathan E.; McLean, Daniel G.; Sutherland, Richard L.; Krein, Douglas M.; Cooper, Thomas M.; Brant, Mark; Heinrichs, James; Kannan, Ramamurthi; Tan, Loon-Seng; Urbas, Augustine M.; Fleitz, Paul A.

2006-08-01

There has been much interest in the development of two-photon absorbing materials and many efforts to understand the nonlinear absorption properties of these dyes but this area is still not well understood. A computational model has been developed in our lab to understand the nanosecond nonlinear absorption properties that incorporate all of the measured one-photon photophysical parameters of a class of materials called AFX. We have investigated the nonlinear and photophysical properties of the AFX chromophores including the two-photon absorption cross-section, the excited state cross-section, the intersystem crossing quantum yield, and the singlet and triplet excited state lifetimes using a variety of experimental techniques that include UV-visible, fluorescence and phosphorescence spectroscopy, time correlated single photon counting, ultrafast transient absorption, and nanosecond laser flash photolysis. The model accurately predicts the nanosecond nonlinear transmittance data using experimentally measured parameters. Much of the strong nonlinear absorption has been shown to be due to excited state absorption from both the singlet and triplet excited states. Based on this understanding of the nonlinear absorption and the importance of singlet and triplet excited states we have begun to develop new two-photon absorbing molecules within the AFX class as well as linked to other classes of nonlinear absorbing molecules. This opens up the possibilities of new materials with unique and interesting properties. Specifically we have been working on a new class of two-photon absorbing molecules linked to platinum poly-ynes. In the platinum poly-yne chromophores the photophysics are more complicated and we have just started to understand what drives both the linear and non-linear photophysical properties.

Absorption Spectroscopy Analysis of Calcium-Phosphate Glasses Highly Doped with Monovalent Copper.

PubMed

Jiménez, José A

2016-06-03

CaO-P2 O5 glasses with high concentrations of monovalent copper ions were prepared by a simple melt-quench method through CuO and SnO co-doping. Spectroscopic characterization was carried out by optical absorption with the aim of analyzing the effects of Cu(+) ions on the optical band-gap energies, which were estimated on the basis of indirect-allowed transitions. The copper(I) content is estimated in the CuO/SnO-containing glasses after the assessment of the concentration dependence of Cu(2+) absorption in the visible region for CuO singly doped glasses. An exponential dependence of the change in optical band gaps (relative to the host) with Cu(+) concentration is inferred up to about 10 mol %. However, the entire range is divided into two distinct linear regions that are characterized by different rates of change with respect to concentration: 1) below 5 mol %, where the linear dependence presents a relatively high magnitude of the slope; and 2) from 5-10 mol %, where a lower magnitude of the slope is manifested. With increasing concentration, the mean Cu(+) -Cu(+) interionic distance decreases, thereby decreasing the sensitivity of monovalent copper for light absorption. The decrease in optical band-gap energies is ultimately shown to follow a linear dependence with the interionic distance, suggesting the potential of the approach to gauge the concentration of monovalent copper straightforwardly in amorphous hosts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Synthetic Absorption Lines for a Clumpy Medium: A Spectral Signature for Cloud Acceleration in AGN?

NASA Technical Reports Server (NTRS)

Waters, Tim; Proga, Daniel; Dannen, Randall; Kallman, Timothy R.

2017-01-01

There is increasing evidence that the highly ionized multiphase components of AGN disc winds may be due to thermal instability. The ions responsible for forming the observed X-ray absorption lines may only exist in relatively cool clumps that can be identified with the so-called warm absorbers. Here we calculate synthetic absorption lines for such warm absorbers from first principles by combining 2D hydrodynamic solutions of a two-phase medium with a dense grid of photoionization models to determine the detailed ionization structure of the gas. Our calculations reveal that cloud disruption, which leads to a highly complicated velocity field (i.e. a clumpy flow), will only mildly affect line shapes and strengths when the warm gas becomes highly mixed but not depleted. Prior to complete disruption, clouds that are optically thin to the driving UV resonance lines will cause absorption at an increasingly blueshifted line-of-sight velocity as they are accelerated. This behavior will imprint an identifiable signature on the line profile if warm absorbers are enshrouded in an even broader absorption line produced by a high column of intercloud gas. Interestingly, we show that it is possible to develop a spectral diagnostic for cloud acceleration by differencing the absorption components of a doublet line, a result that can be qualitatively understood using a simple partial covering model. Our calculations also permit us to comment on the spectral differences between cloud disruption and ionization changes driven by flux variability. Notably, cloud disruption offers another possibility for explaining absorption line variability.

Overcoming Matrix Effects in a Complex Sample: Analysis of Multiple Elements in Multivitamins by Atomic Absorption Spectroscopy

ERIC Educational Resources Information Center

Arnold, Randy J.; Arndt, Brett; Blaser, Emilia; Blosser, Chris; Caulton, Dana; Chung, Won Sog; Fiorenza, Garrett; Heath, Wyatt; Jacobs, Alex; Kahng, Eunice; Koh, Eun; Le, Thao; Mandla, Kyle; McCory, Chelsey; Newman, Laura; Pithadia, Amit; Reckelhoff, Anna; Rheinhardt, Joseph; Skljarevski, Sonja; Stuart, Jordyn; Taylor, Cassie; Thomas, Scott; Tse, Kyle; Wall, Rachel; Warkentien, Chad

2011-01-01

A multivitamin tablet and liquid are analyzed for the elements calcium, magnesium, iron, zinc, copper, and manganese using atomic absorption spectrometry. Linear calibration and standard addition are used for all elements except calcium, allowing for an estimate of the matrix effects encountered for this complex sample. Sample preparation using…

Contribution to the spectroscopic study of cytostatics molecules

NASA Astrophysics Data System (ADS)

Staicu, Angela; Pascu, Mihail-Lucian; Mogos, Ioan; Enescu, Mironel; Truica, Sorina; Voicu, Letitia; Gazdaru, Doina M.; Radu, Alina; Gazdaru, S.

2001-06-01

The effect of UV irradiation of methotrexate was investigated by steady state absorption and fluorescence spectroscopy. Major modifications on absorption bands were detected upon irradiation fluence greater than 59J/cm2. In addition the irradiated solutions become strongly fluorescent. The detected changes are not linear with the exposure time suggesting that the photo-induced chemical processes are complex.

Optical Properties of Aerosols and Implications for Radiative Effects in Beijing During the Asia-Pacific Economic Cooperation Summit 2014

NASA Astrophysics Data System (ADS)

Zhou, Yaqing; Wang, Qiyuan; Huang, Rujin; Liu, Suixin; Tie, Xuexi; Su, Xiaoli; Niu, Xinyi; Zhao, Zhuzi; Ni, Haiyan; Wang, Meng; Zhang, Yonggang; Cao, Junji

2017-09-01

An intensive measurement campaign was conducted in Beijing during the Asia-Pacific Economic Cooperation (APEC) Summit 2014 to investigate the effectiveness of stringent emission controls on aerosol optical properties and direct radiative forcing (DRF). Average values of PM2.5, light scattering (bscat), and light absorption (babs) coefficients decreased by 40, 64, and 56%, respectively, during the APEC control period compared with noncontrol periods. For the APEC control period, the PM2.5 mass scattering and absorption efficiencies were both smaller than the noncontrol period by a factor of 2. Calculations based on a revised IMPROVE method and linear regression showed that sulfate, nitrate, organic matter, elemental carbon, and fine soil contributed comparably to the light extinction coefficient (bext) in both periods, but the bext values were 27-64% lower during the APEC period. A positive matrix factorization receptor model showed that bext from two secondary aerosol sources, biomass burning, traffic-related emissions, and coal burning decreased by 26-87% during the APEC control period. The average DRF calculated from the Tropospheric Ultraviolet and Visible radiation model was -11.9 and -4.6 W m-2 at the surface during the noncontrol and APEC control periods, respectively, suggesting an overall cooling effect. The reduction of DRF from each emission source ranged from 30-80% during the APEC control period. The results suggest that the pollution control measures implemented for APEC substantially reduced air pollution and could help mitigate the cooling effects of aerosols at the surface in Beijing.

Assessment of radioactive materials and heavy metals in the surface soil around uranium mining area of Tongliao, China.

PubMed

Haribala; Hu, Bitao; Wang, Chengguo; Gerilemandahu; Xu, Xiao; Zhang, Shuai; Bao, Shanhu; Li, Yuhong

2016-08-01

Natural and artificial radionuclides and heavy metals in the surface soil of the uranium mining area of Tongliao, China, were measured using gamma spectrometry, flame atomic absorption spectrophotometry, graphite furnace atomic absorption spectrophotometry and microwave dissolution atomic fluorescence spectrometry respectively. The estimated average activity concentrations of (238)U, (232)Th, (226)Ra, (40)K and (137)Cs are 27.53±16.01, 15.89±5.20, 12.64±4.27, 746.84±38.24 and 4.23±4.76Bq/kg respectively. The estimated average absorbed dose rate in the air and annual effective dose rate are 46.58±5.26nGy/h and 57.13±6.45μSv, respectively. The radium equivalent activity, external and internal hazard indices were also calculated and their mean values are within the acceptable limits. The heavy metal concentrations of Pb, Cd, Cu, Zn, Hg and As from the surface soil were measured and their health risks were then determined. Although the content of Cd is much higher than the average background in China, its non-cancer and cancer risk indices are all within the acceptable ranges. These calculated hazard indices to estimate the potential radiological health risk in soil and the dose rate are well below their permissible limit. In addition the correlations between the radioactivity concentrations of the radionuclides and the heavy metals in soil were determined by the Pearson linear coefficient. Copyright © 2016 Elsevier Inc. All rights reserved.

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields, volume 3

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1991-01-01

The computer programs developed to calculate the shock wave precursor and the method of using them are described. This method calculated the precursor flow field in a nitrogen gas including the effects of emission and absorption of radiation on the energy and composition of gas. The radiative transfer is calculated including the effects of absorption and emission through the line as well as the continuum process in the shock layer and through the continuum processes only in the precursor. The effects of local thermodynamic nonequilibrium in the shock layer and precursor regions are also included in the radiative transfer calculations. Three computer programs utilized by this computational scheme to calculate the precursor flow field solution for a given shock layer flow field are discussed.

Solution of the lossy nonlinear Tricomi equation with application to sonic boom focusing

NASA Astrophysics Data System (ADS)

Salamone, Joseph A., III

Sonic boom focusing theory has been augmented with new terms that account for mean flow effects in the direction of propagation and also for atmospheric absorption/dispersion due to molecular relaxation due to oxygen and nitrogen. The newly derived model equation was numerically implemented using a computer code. The computer code was numerically validated using a spectral solution for nonlinear propagation of a sinusoid through a lossy homogeneous medium. An additional numerical check was performed to verify the linear diffraction component of the code calculations. The computer code was experimentally validated using measured sonic boom focusing data from the NASA sponsored Superboom Caustic and Analysis Measurement Program (SCAMP) flight test. The computer code was in good agreement with both the numerical and experimental validation. The newly developed code was applied to examine the focusing of a NASA low-boom demonstration vehicle concept. The resulting pressure field was calculated for several supersonic climb profiles. The shaping efforts designed into the signatures were still somewhat evident despite the effects of sonic boom focusing.

Absorption spectra and light penetration depth of normal and pathologically altered human skin

NASA Astrophysics Data System (ADS)

Barun, V. V.; Ivanov, A. P.; Volotovskaya, A. V.; Ulashchik, V. S.

2007-05-01

A three-layered skin model (stratum corneum, epidermis, and dermis) and engineering formulas for radiative transfer theory are used to study absorption spectra and light penetration depths of normal and pathologically altered skin. The formulas include small-angle and asymptotic approximations and a layer-addition method. These characteristics are calculated for wavelengths used for low-intensity laser therapy. We examined several pathologies such as vitiligo, edema, erythematosus lupus, and subcutaneous wound, for which the bulk concentrations of melanin and blood vessels or tissue structure (for subcutaneous wound) change compared with normal skin. The penetration depth spectrum is very similar to the inverted blood absorption spectrum. In other words, the depth is minimal at blood absorption maxima. The calculated absorption spectra enable the power and irradiation wavelength providing the required light effect to be selected. Relationships between the penetration depth and the diffuse reflectance coefficient of skin (unambiguously expressed through the absorption coefficient) are analyzed at different wavelengths. This makes it possible to find relationships between the light fields inside and outside the tissue.

Opacity from two-photon processes

DOE PAGES

More, Richard M.; Hansen, Stephanie B.; Nagayama, Taisuke

2017-07-22

Here, the recent iron opacity measurements performed at Sandia National Laboratory by Bailey and collaborators have raised questions about the completeness of the physical models normally used to understand partially ionized hot dense plasmas. We describe calculations of two-photon absorption, which is a candidate for the observed extra opacity. Our calculations do not yet match the experiments but show that the two-photon absorption process is strong enough to require careful consideration.

Single-tone and two-tone AM-FM spectral calculations for tunable diode laser absorption spectroscopy

NASA Technical Reports Server (NTRS)

Chou, Nee-Yin; Sachse, Glen W.

1987-01-01

A generalized theory for optical heterodyne spectroscopy with phase modulated laser radiation is used which allows the calculation of signal line shapes for frequency modulation spectroscopy of Lorentzian gas absorption lines. In particular, synthetic spectral line shapes for both single-tone and two-tone modulation of lead-salt diode lasers are presented in which the contributions from both amplitude and frequency modulations are included.

Plasma endotoxin core antibody concentration and linear growth are unrelated in rural Malawian children aged 2-5 years

USDA-ARS?s Scientific Manuscript database

Environmental enteropathy is subclinical inflammation of the upper gastrointestinal tract associated with reduced linear growth in developing countries. Usually investigators have used biopsy or a dual sugar absorption test to assess environmental enteropathy. Such tests are time and resource intens...

Substituent and solvent effects on the UV/vis absorption spectra of 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones

NASA Astrophysics Data System (ADS)

Mijin, Dušan Ž.; Ušćumlić, Gordana S.; Perišić-Janjić, Nada U.; Valentić, Nataša V.

2006-01-01

Absorption spectra of seventeen 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones have been recorded in 12 protic and aprotic solvents in the range 200-600 nm. The effects of substituents on the absorption spectra of these new azo dyes are interpreted by correlation of absorption frequencies with Hammett equation. The solute-solvent interactions were clarified on the basis of linear solvation energy relationships concept proposed by Kamlet and Taft. The 2-pyridone/2-hydroxypiridine tautomeric equilibration is found to depend upon substituents as well as on solvents.

Temperature sensitivity of differential absorption lidar measurements of water vapor in the 720-nm region

NASA Technical Reports Server (NTRS)

Browell, Edward V.; Ismail, Syed; Grossmann, Benoist E.

1991-01-01

Recently measured properties of water vapor (H2O) absorption lines have been used in calculations to evalute the temperature sensitivity of differential absorption lidar (Dial) H2O measurements. This paper estimates the temperature sensitivity of H2O lines in the 717-733-nm region for both H2O mixing ratio and number density measurements, and discusses the influence of the H2O line ground state energies E-double-prime, the H2O absorption linewidths, the linewidth temperature dependence parameter, and the atmospheric temperature and pressure variations with altitude and location on the temperature sensitivity calculations. Line parameters and temperature sensitivity calculations for 67 H2O lines in the 720-nm band are given which can be directly used in field experiments. Water vapor lines with E-double-prime values in the 100-300/cm range were found to be optimum for Dial measurements of H2O number densities, while E-double-prime values in the 250-500/cm range were found to be optimum for H2O mixing ratio measurements.

Transition metal atomic multiplets in the ligand K-edge x-ray absorption spectra and multiple oxidation states in the L2,3 emission of strongly correlated compounds

NASA Astrophysics Data System (ADS)

Jiménez-Mier, J.; Olalde-Velasco, P.; Yang, W.-L.; Denlinger, J.

2014-07-01

We present results that show that atomic multiplet ligand field calculations are in very good agreement with experimental x-ray absorption spectra at the L2,3 edge of transition metal (TM) di-fluorides (MF2, MCrCu). For chromium more than one TM oxidation state is needed to achieve such an agreement. We also show that signature of the TM atomic multiplet can be found at the pre-edge of the fluorine K-edge x-ray absorption spectra. TM atomic multiplet ligand field calculations with a structureless core hole show good agreement with the observed pre-edges in the experimental fluorine absorption spectra. Preliminary results for the comparison between calculated and experimental resonant x-ray emission spectra for nominal CrF2 with more than one oxidation state indicate the presence of three chromium oxidation states in the bulk.

Understanding SO2 Capture by Ionic Liquids.

PubMed

Mondal, Anirban; Balasubramanian, Sundaram

2016-05-19

Ionic liquids have generated interest for efficient SO2 absorption due to their low vapor pressure and versatility. In this work, a systematic investigation of the structure, thermodynamics, and dynamics of SO2 absorption by ionic liquids has been carried out through quantum chemical calculations and molecular dynamics (MD) simulations. MP2 level calculations of several ion pairs complexed with SO2 reveal its preferential interaction with the anion. Results of condensed phase MD simulations of SO2-IL mixtures manifested the essential role of both cations and anions in the solvation of SO2, where the solute is surrounded by the "cage" formed by the cations (primarily its alkyl tail) through dispersion interactions. These structural effects of gas absorption are substantiated by calculated Gibbs free energy of solvation; the dissolution is demonstrated to be enthalpy driven. The entropic loss of SO2 absorption in ionic liquids with a larger anion such as [NTf2](-) has been quantified and has been attributed to the conformational restriction of the anion imposed by its interaction with SO2. SO2 loading IL decreases its shear viscosity and enhances the electrical conductivity. This systematic study provides a molecular level understanding which can aid the design of task-specific ILs as electrolytes for efficient SO2 absorption.

Ab initio calculation of the electronic absorption spectrum of liquid water

NASA Astrophysics Data System (ADS)

Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

2014-04-01

The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O-H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

Large-scale atomistic calculations of clusters in intense x-ray pulses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Phay J.; Knight, Chris

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that leadmore » to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.« less

Hydrogen storage in lithium hydride: A theoretical approach

NASA Astrophysics Data System (ADS)

Banger, Suman; Nayak, Vikas; Verma, U. P.

2018-04-01

First principles calculations have been carried out to analyze structural stability of lithium hydride (LiH) in NaCl phase using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Calculations have been extended to physiosorbed H-atom compounds LiH·H2, LiH·3H2 and LiH·4H2. The obtained results are discussed in the paper. The results for LiH are in excellent agreement with earlier reported data. The obtained direct energy band gap of LiH is 3.0 eV which is in excellent agreement with earlier reported theoretical band gap. The electronic band structure plots of the hydrogen adsorbed compounds show metallic behavior. The elastic constants, anisotropy factor, shear modulus, Young's modulus, Poisson's ratio and cohesive energies of all the compounds are calculated. Calculation of the optical spectra such as the real and imaginary parts of dielectric function, optical reflectivity, absorption coefficient, optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range 0-15 eV. The obtained results for LiH·H2, LiH·3H2 and LiH·4H2, are reported for the first time. This study has been made in search of materials for hydrogen storage. It is concluded that LiH is a promising material for hydrogen storage.

Large-scale atomistic calculations of clusters in intense x-ray pulses

DOE PAGES

Ho, Phay J.; Knight, Chris

2017-04-28

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that leadmore » to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.« less

Universal modal radiation laws for all thermal emitters

PubMed Central

Zhu, Linxiao; Fan, Shanhui

2017-01-01

We derive four laws relating the absorptivity and emissivity of thermal emitters. Unlike the original Kirchhoff radiation law derivations, these derivations include diffraction, and so are valid also for small objects, and can also cover nonreciprocal objects. The proofs exploit two recent approaches. First, we express all fields in terms of the mode-converter basis sets of beams; these sets, which can be uniquely established for any linear optical object, give orthogonal input beams that are coupled one-by-one to orthogonal output beams. Second, we consider thought experiments using universal linear optical machines, which allow us to couple appropriate beams and black bodies. Two of these laws can be regarded as rigorous extensions of previously known laws: One gives a modal version of a radiation law for reciprocal objects—the absorptivity of any input beam equals the emissivity into the “backward” (i.e., phase-conjugated) version of that beam; another gives the overall equality of the sums of the emissivities and the absorptivities for any object, including nonreciprocal ones. The other two laws, valid for reciprocal and nonreciprocal objects, are quite different from previous relations. One shows universal equivalence of the absorptivity of each mode-converter input beam and the emissivity into its corresponding scattered output beam. The other gives unexpected equivalences of absorptivity and emissivity for broad classes of beams. Additionally, we prove these orthogonal mode-converter sets of input and output beams are the ones that maximize absorptivities and emissivities, respectively, giving these beams surprising additional physical meaning. PMID:28396436

Influence of dose on particle size and optical properties of colloidal platinum nanoparticles.

PubMed

Gharibshahi, Elham; Saion, Elias

2012-11-12

Attempts to produce colloidal platinum nanoparticles by using steady absorption spectra with various chemical-based reduction methods often resulted in the fast disappearance of the absorption maxima leaving reduced platinum nanoparticles with little information on their optical properties. We synthesized colloidal platinum nanoparticles in an aqueous solution of polyvinyl pyrrolidone by gamma radiolytic reduction method, which produced steady absorption spectra of fully reduced and highly pure platinum nanoparticles free from by-product impurities or reducing agent contamination. The average particle size was found to be in the range of 3.4–5.3 nm and decreased with increasing dose due to the domination of nucleation over ion association in the formation of metal nanoparticles by the gamma radiolytic reduction method. The platinum nanoparticles exhibit optical absorption spectra with two absorption peaks centered at about 216 and 264 nm and the peaks blue shifted to lower wavelengths with decreasing particle size. The absorption spectra of platinum nanoparticles were also calculated using quantum mechanical treatment and coincidently a good agreement was obtained between the calculated and measured absorption peaks at various particle sizes. This indicates that the 216 and 264-nm absorption peaks of platinum nanoparticles conceivably originated from the intra-band transitions of conduction electrons of (n = 5, l = 2) and (n = 6, l = 0) energy states respectively to higher energy states. The absorption energies, i.e., conduction band energies of platinum nanoparticles derived from the absorption peaks increased with increasing dose and decreased with increasing particle size.

Influence of Dose on Particle Size and Optical Properties of Colloidal Platinum Nanoparticles

PubMed Central

Gharibshahi, Elham; Saion, Elias

2012-01-01

Attempts to produce colloidal platinum nanoparticles by using steady absorption spectra with various chemical-based reduction methods often resulted in the fast disappearance of the absorption maxima leaving reduced platinum nanoparticles with little information on their optical properties. We synthesized colloidal platinum nanoparticles in an aqueous solution of polyvinyl pyrrolidone by gamma radiolytic reduction method, which produced steady absorption spectra of fully reduced and highly pure platinum nanoparticles free from by-product impurities or reducing agent contamination. The average particle size was found to be in the range of 3.4–5.3 nm and decreased with increasing dose due to the domination of nucleation over ion association in the formation of metal nanoparticles by the gamma radiolytic reduction method. The platinum nanoparticles exhibit optical absorption spectra with two absorption peaks centered at about 216 and 264 nm and the peaks blue shifted to lower wavelengths with decreasing particle size. The absorption spectra of platinum nanoparticles were also calculated using quantum mechanical treatment and coincidently a good agreement was obtained between the calculated and measured absorption peaks at various particle sizes. This indicates that the 216 and 264-nm absorption peaks of platinum nanoparticles conceivably originated from the intra-band transitions of conduction electrons of (n = 5, l = 2) and (n = 6, l = 0) energy states respectively to higher energy states. The absorption energies, i.e., conduction band energies of platinum nanoparticles derived from the absorption peaks increased with increasing dose and decreased with increasing particle size. PMID:23203091

Exchange field effect in the crystal-field ground state of Ce M Al 4 Si 2

DOE PAGES

Chen, K.; Strigari, F.; Sundermann, M.; ...

2016-09-06

The crystal-field ground-state wave functions of the tetragonal, magnetically ordering Kondo lattice materials CeMAl 4Si 2 (M = Rh, Ir, and Pt) are determined in this paper with low-temperature linearly polarized soft-x-ray absorption spectroscopy, and estimates for the crystal-field splittings are given from the temperature evolution of the linear dichroism. Values for the dominant exchange field in the magnetically ordered phases can be obtained from fitting the influence of magnetic order on the linear dichroism. The direction of the required exchange field is || c for the antiferromagnetic Rh and Ir compounds, with the corresponding strength of the order ofmore » λ ex ≈ 6 meV (65 K). Finally and furthermore, the presence of Kondo screening in the Rh and Ir compound is demonstrated on the basis of the absorption due to f 0 in the initial state.« less

Electrically-induced polarization selection rules of a graphene quantum dot

NASA Astrophysics Data System (ADS)

Dong, Qing-Rui; Li, Yan; Jia, Chen; Wang, Fu-Li; Zhang, Ya-Ting; Liu, Chun-Xiang

2018-05-01

We study theoretically the single-electron triangular zigzag graphene quantum dot in uniform in-plane electric fields. The absorption spectra of the dot are calculated by the tight-binding method. The energy spectra and the distribution of wave functions are also presented to analyse the absorption spectra. The orthogonal zero-energy eigenstates are arranged along to the direction of the external field. The remarkable result is that all intraband transitions and some interband transitions are forbidden when the absorbed light is polarized along the direction of the electric field. With x-direction electric field, all intraband absorption is y polarized due to the electric-field-direction-polarization selection rule. Moreover, with y-direction electric field, all absorption is either x or y polarized due to the parity selection rule as well as to the electric-field-direction-polarization selection rule. Our calculation shows that the formation of the absorption spectra is co-decided by the polarization selection rules and the overlap between the eigenstates of the transition.

A simulation study on the abatement of CO2 emissions by de-absorption with monoethanolamine.

PubMed

Greer, T; Bedelbayev, A; Igreja, J M; Gomes, J F; Lie, B

2010-01-01

Because of the adverse effect of CO2 from fossil fuel combustion on the earth's ecosystems, the most cost-effective method for CO2 capture is an important area of research. The predominant process for CO2 capture currently employed by industry is chemical absorption in amine solutions. A dynamic model for the de-absorption process was developed with monoethanolamine (MEA) solution. Henry's law was used for modelling the vapour phase equilibrium of the CO2, and fugacity ratios calculated by the Peng-Robinson equation of state (EOS) were used for H2O, MEA, N2 and O2. Chemical reactions between CO2 and MEA were included in the model along with the enhancement factor for chemical absorption. Liquid and vapour energy balances were developed to calculate the liquid and vapour temperature, respectively.

Blackbody absorption efficiencies for six lamp pumped Nd laser materials

NASA Technical Reports Server (NTRS)

Cross, Patricia L.; Barnes, Norman P.; Skolaut, Milton W., Jr.; Storm, Mark E.

1990-01-01

Utilizing high resolution spectra, the absorption efficiencies for six Nd laser materials were calculated as functions of the effective blackbody temperature of the lamp and laser crystal size. The six materials were Nd:YAG, Nd:YLF, Nd:Q-98 Glass, Nd:YVO4, Nd:BEL, and Nd:Cr:GSGG. Under the guidelines of this study, Nd:Cr:GSGG's absorption efficiency is twice the absorption efficiency of any of the other laser materials.

Development of a rapid, simple assay of plasma total carotenoids

PubMed Central

2012-01-01

Background Plasma total carotenoids can be used as an indicator of risk of chronic disease. Laboratory analysis of individual carotenoids by high performance liquid chromatography (HPLC) is time consuming, expensive, and not amenable to use beyond a research laboratory. The aim of this research is to establish a rapid, simple, and inexpensive spectrophotometric assay of plasma total carotenoids that has a very strong correlation with HPLC carotenoid profile analysis. Results Plasma total carotenoids from 29 volunteers ranged in concentration from 1.2 to 7.4 μM, as analyzed by HPLC. A linear correlation was found between the absorbance at 448 nm of an alcohol / heptane extract of the plasma and plasma total carotenoids analyzed by HPLC, with a Pearson correlation coefficient of 0.989. The average coefficient of variation for the spectrophotometric assay was 6.5% for the plasma samples. The limit of detection was about 0.3 μM and was linear up to about 34 μM without dilution. Correlations between the integrals of the absorption spectra in the range of carotenoid absorption and total plasma carotenoid concentration gave similar results to the absorbance correlation. Spectrophotometric assay results also agreed with the calculated expected absorbance based on published extinction coefficients for the individual carotenoids, with a Pearson correlation coefficient of 0.988. Conclusion The spectrophotometric assay of total carotenoids strongly correlated with HPLC analysis of carotenoids of the same plasma samples and expected absorbance values based on extinction coefficients. This rapid, simple, inexpensive assay, when coupled with the carotenoid health index, may be useful for nutrition intervention studies, population cohort studies, and public health interventions. PMID:23006902

Vapor phase tri-methyl-indium seeding system suitable for high temperature spectroscopy and thermometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whiddon, R.; Zhou, B.; Borggren, J.

2015-09-15

Tri-methyl-indium (TMI) is used as an indium transport molecule to introduce indium atoms to reactive hot gas flows/combustion environments for spectroscopic diagnostics. A seeding system was constructed to allow the addition of an inert TMI laden carrier gas into an air/fuel mixture burning consequently on a burner. The amount of the seeded TMI in the carrier gas can be readily varied by controlling the vapor pressure through the temperature of the container. The seeding process was calibrated using the fluorescent emission intensity from the indium 6{sup 2}S{sub 1/2} → 5{sup 2}P{sub 1/2} and 6{sup 2}S{sub 1/2} → 5{sup 2}P{sub 3/2}more » transitions as a function of the calculated TMI seeding concentration over a range of 2–45 ppm. The response was found to be linear over the range 3–22.5 ppm; at concentrations above 25 ppm there is a loss of linearity attributable to self-absorption or loss of saturation of TMI vapor pressure in the carrier gas flow. When TMI was introduced into a post-combustion environment via an inert carrier gas, molecular transition from InH and InOH radicals were observed in the flame emission spectrum. Combined laser-induced fluorescence and absorption spectroscopy were applied to detect indium atoms in the TMI seeded flame and the measured atomic indium concentration was found to be at the ppm level. This method of seeding organometallic vapor like TMI to a reactive gas flow demonstrates the feasibility for quantitative spectroscopic investigations that may be applicable in various fields, e.g., chemical vapor deposition applications or temperature measurement in flames with two-line atomic fluorescence.« less

Metrology for terahertz time-domain spectrometers

NASA Astrophysics Data System (ADS)

Molloy, John F.; Naftaly, Mira

2015-12-01

In recent years the terahertz time-domain spectrometer (THz TDS) [1] has emerged as a key measurement device for spectroscopic investigations in the frequency range of 0.1-5 THz. To date, almost every type of material has been studied using THz TDS, including semiconductors, ceramics, polymers, metal films, liquid crystals, glasses, pharmaceuticals, DNA molecules, proteins, gases, composites, foams, oils, and many others. Measurements with a TDS are made in the time domain; conversion from the time domain data to a frequency spectrum is achieved by applying the Fourier Transform, calculated numerically using the Fast Fourier Transform (FFT) algorithm. As in many other types of spectrometer, THz TDS requires that the sample data be referenced to similarly acquired data with no sample present. Unlike frequency-domain spectrometers which detect light intensity and measure absorption spectra, a TDS records both amplitude and phase information, and therefore yields both the absorption coefficient and the refractive index of the sample material. The analysis of the data from THz TDS relies on the assumptions that: a) the frequency scale is accurate; b) the measurement of THz field amplitude is linear; and c) that the presence of the sample does not affect the performance characteristics of the instrument. The frequency scale of a THz TDS is derived from the displacement of the delay line; via FFT, positioning errors may give rise to frequency errors that are difficult to quantify. The measurement of the field amplitude in a THz TDS is required to be linear with a dynamic range of the order of 10 000. And attention must be given to the sample positioning and handling in order to avoid sample-related errors.

Correlation between CO2 storage at the last minute of gas insufflation and area of retroperitoneal lacuna during retroperitoneal laparoscopic radical nephrectomy.

PubMed

Hu, Jian-Jun; Liu, Ya-Hua; Yu, Chan-Juan; Jialielihan, Nuerbolati

2016-07-22

Adequate operation interspace is the premise of laparoscopy, and carbon dioxide (CO2) was an ideal gas for forming lacuna. A retroperitoneal space is used to form operation interspace in retroperitoneal laparoscopic radical nephrectomy by making ballooning, and the retroperitoneal space has no relative complete and airtight serous membrane, therefore CO2 absorption may be greater in retroperitoneal than transperitoneal laparoscopic radical nephrectomy. Excess CO2 absorption may induce hypercapnemia and further cause physiopathological change of respiratory and circulatory system. Therefore, exact evaluation of amount of CO2 which is eliminated from body via minute ventilation is important during retroperitoneal laparoscopic radical nephrectomy. The aim of the paper is to study the correlation between CO2 storage at the last minute of gas insufflation and area of retroperitoneal lacuna during retroperitoneal laparoscopic radical nephrectomy. Forty ASA I/II patients undergoing retroperitoneal laparoscopic radical nephrectomy were enrolled. CO2 storage at the last minute of gas insufflation and area of a retroperitoneal lacuna were observed. Linear correlation and regression were performed to determine the correlation between them. There was positive correlation between CO2 storage at the last minute of gas insufflation and area of retroperitoneal lacuna (r = 0.880, P = 0.000), and the equation of linear regression was y = -83.097 + 0.925x (R(2) = 0.780, t = 11.610, P = 0.000). Amount of CO2 which is eliminated from body via mechanical ventilation could be calculated by measuring the area of retroperitoneal lacuna during retroperitoneal laparoscopic radical nephrectomy, and an anesthetist should be aware of the size of lacuna to predict high CO2 storage at the last minute of gas insufflation.

Method development for the control determination of mercury in seafood by solid-sampling thermal decomposition amalgamation atomic absorption spectrometry (TDA AAS).

PubMed

Torres, D P; Martins-Teixeira, M B; Silva, E F; Queiroz, H M

2012-01-01

A very simple and rapid method for the determination of total mercury in fish samples using the Direct Mercury Analyser DMA-80 was developed. In this system, a previously weighted portion of fresh fish is combusted and the released mercury is selectively trapped in a gold amalgamator. Upon heating, mercury is desorbed from the amalgamator, an atomic absorption measurement is performed and the mercury concentration is calculated. Some experimental parameters have been studied and optimised. In this study the sample mass was about 100.0 mg. The relative standard deviation was lower than 8.0% for all measurements of solid samples. Two calibration curves against aqueous standard solutions were prepared through the low linear range from 2.5 to 20.0 ng of Hg, and the high linear range from 25.0 to 200.0 ng of Hg, for which a correlation coefficient better than 0.997 was achieved, as well as a normal distribution of the residuals. Mercury reference solutions were prepared in 5.0% v/v nitric acid medium. Lyophilised fish tissues were also analysed; however, the additional procedure had no advantage over the direct analysis of the fresh fish, and additionally increased the total analytical process time. A fish tissue reference material, IAEA-407, was analysed and the mercury concentration was in agreement with the certified value, according to the t-test at a 95% confidence level. The limit of quantification (LOQ), based on a mercury-free sample, was 3.0 µg kg(-1). This LOQ is in accordance with performance criteria required by the Commission Regulation No. 333/2007. Simplicity and high efficiency, without the need for any sample preparation procedure, are some of the qualities of the proposed method.

Protonation-induced ultrafast torsional dynamics in 9-anthrylbenzimidazole: a pH activated molecular rotor.

PubMed

Nandi, Amitabha; Kushwaha, Archana; Das, Dipanwita; Ghosh, Rajib

2018-03-07

We report the photophysical properties and excited state dynamics of 9-anthrylbenzimidazole (ANBI) which exhibits protonation-induced molecular rotor properties. In contrast to the highly emissive behavior of neutral ANBI, protonation of the benzimidazole group of ANBI induces efficient nonradiative deactivation by ultrafast torsional motion around the bond connecting the anthracene and benzimidazole units, as revealed by ultrafast transient absorption and fluorescence spectroscopy. Contrary to viscosity-independent fluorescence of neutral dyes, protonated ANBI is shown to display linear variation of emission yield and lifetime with solvent viscosity. The protonation-induced molecular rotor properties in the studied system are shown to be driven by enhanced charge transfer and are corroborated by quantum chemical calculations. Potential application as a microviscosity sensor of acidic regions in a heterogeneous environment by these proton-activated molecular rotor properties of ANBI is discussed.

Experimental validation study of an analytical model of discrete frequency sound propagation in closed-test-section wind tunnels

NASA Technical Reports Server (NTRS)

Mosher, Marianne

1990-01-01

The principal objective is to assess the adequacy of linear acoustic theory with an impedence wall boundary condition to model the detailed sound field of an acoustic source in a duct. Measurements and calculations are compared of a simple acoustic source in a rectangular concrete duct lined with foam on the walls and anechoic end terminations. Measurement of acoustic pressure for twelve wave numbers provides variation in frequency and absorption characteristics of the duct walls. Close to the source, where the interference of wall reflections is minimal, correlation is very good. Away from the source, correlation degrades, especially for the lower frequencies. Sensitivity studies show little effect on the predicted results for changes in impedance boundary condition values, source location, measurement location, temperature, and source model for variations spanning the expected measurement error.

Corroded surface roughness of copper analyzed by Fourier transform infrared mapping microscopy and optical profilometric study.

PubMed

Kasperek, J; Lefez, B; Beucher, E

2004-02-01

This study shows the effects of roughness on infrared spectra shapes of thin corrosion products on metallic substrates. The calculated spectra show that the baseline is mainly affected by increasing roughness and that such effects do not shift the position of the absorption bands. The model obtained has been used to extract data of artificial patina on a copper surface. Surface defects of copper substrates can be distinguished on the whole surface, from the morphological and chemical points of view, using optical profilometry and infrared microspectroscopy. An homogeneous layer of cuprite covers the surface except in the linear defects. Fourier transform infrared (FT-IR) analysis indicates that a mixture of atacamite and clinoatacamite is mainly located in these scratches. The width of these particular areas is in good agreement with profilometric observations.

New technique for excitation of bulk and surface spin waves in ferromagnets

NASA Astrophysics Data System (ADS)

Bogacz, S. A.; Ketterson, J. B.

1985-09-01

A meander-line magnetic transducer is discussed in the context of bulk and surface spin-wave generation in ferromagnets. The magnetic field created by the transducer was calculated in closed analytic form for this model. The linear response of the ferromagnet to the inhomogenous surface disturbance of arbitrary ω and k was obtained as a self-consistent solution to the Bloch equation of motion and the Maxwell equations, subject to appropriate boundary condition. In particular, the energy flux through the boundary displays a sharp resonantlike absorption maximum concentrated at the frequency of the magnetostatic Damon-Eshbach (DE) surface mode; furthermore, the energy transfer spectrum is cut off abruptly below the threshold frequency of the bulk spin waves. The application of the meander line to the spin diffusion problem in NMR is also discussed.

Determination of the quasi-TE mode (in-plane) graphene linear absorption coefficient via integration with silicon-on-insulator racetrack cavity resonators.

PubMed

Crowe, Iain F; Clark, Nicholas; Hussein, Siham; Towlson, Brian; Whittaker, Eric; Milosevic, Milan M; Gardes, Frederic Y; Mashanovich, Goran Z; Halsall, Matthew P; Vijayaraghaven, Aravind

2014-07-28

We examine the near-IR light-matter interaction for graphene integrated cavity ring resonators based on silicon-on-insulator (SOI) race-track waveguides. Fitting of the cavity resonances from quasi-TE mode transmission spectra reveal the real part of the effective refractive index for graphene, n(eff) = 2.23 ± 0.02 and linear absorption coefficient, α(gTE) = 0.11 ± 0.01dBμm(-1). The evanescent nature of the guided mode coupling to graphene at resonance depends strongly on the height of the graphene above the cavity, which places limits on the cavity length for optical sensing applications.

Micro-sampling method based on high-resolution continuum source graphite furnace atomic absorption spectrometry for calcium determination in blood and mitochondrial suspensions.

PubMed

Gómez-Nieto, Beatriz; Gismera, Mª Jesús; Sevilla, Mª Teresa; Satrústegui, Jorgina; Procopio, Jesús R

2017-08-01

A micro-sampling and straightforward method based on high resolution continuum source atomic absorption spectrometry (HR-CS AAS) was developed to determine extracellular and intracellular Ca in samples of interest in clinical and biomedical analysis. Solid sampling platforms were used to introduce the micro-samples into the graphite furnace atomizer. The secondary absorption line for Ca, located at 239.856nm, was selected to carry out the measurements. Experimental parameters such as pyrolysis and atomization temperatures and the amount of sample introduced for the measurements were optimized. Calibration was performed using aqueous standards and the approach to measure at the wings of the absorption lines was employed for the expansion of the linear response range. The limit of detection was of 0.02mgL -1 Ca (0.39ng Ca) and the upper limit of linear range was increased up to 8.0mgL -1 Ca (160ng Ca). The proposed method was used to determine Ca in mitochondrial suspensions and whole blood samples with successful results. Adequate recoveries (within 91-107%) were obtained in the tests performed for validation purposes. Copyright © 2017 Elsevier B.V. All rights reserved.

Photoabsorption in sodium clusters: first principles configuration interaction calculations

NASA Astrophysics Data System (ADS)

Priya, Pradip Kumar; Rai, Deepak Kumar; Shukla, Alok

2017-05-01

We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Nan, n = 2 - 6), as well as closed-shell cation clusters (Nan+, n = 3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. These calculations reveal that as far as electron-correlation effects are concerned, core excitations play an important role in determining the optimized ground state geometries of various clusters, thereby requiring all-electron correlated calculations. But, when it comes to low-lying optical excitations, only valence electron correlation effects play an important role, and excellent agreement with the experimental results is obtained within the frozen-core approximation. For the case of Na6, the largest cluster studied in this work, we also discuss the possibility of occurrence of plasmonic resonance in the optical absorption spectrum. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70728-3

A study of electron density profiles in relation to ionization sources and ground-based radio wave absorption measurements, part 2

NASA Technical Reports Server (NTRS)

Gnanalingam, S.; Kane, J. A.

1975-01-01

The D-region ion production functions are used to calculate the relationship between radio wave absorption and the flux level of X-rays in the 1-8A wavelength band. In order to bring this calculation into agreement with the empirically established relationship, it was found necessary to reduce by, a factor of about 5, the Meira nitric oxide densities below 90 km.

Investigation of Molecule-Surface Interactions With Overtone Absorption Spectroscopy and Computational Methods

DTIC Science & Technology

2010-11-01

method at a fraction of the computational cost . The overtone frequency serves as the bridge between the molecule-surface interaction model and...the computational cost of utilizing higher levels of theory such as MP2. The second task is the calculation of absorption frequencies as a function...the methyl C-H bonds, and n\\ and inn are the carbon and hydrogen atomic masses, respectively. The calculation of the fundamental and overtone

Modeling RF Fields in Hot Plasmas with Parallel Full Wave Code

NASA Astrophysics Data System (ADS)

Spencer, Andrew; Svidzinski, Vladimir; Zhao, Liangji; Galkin, Sergei; Kim, Jin-Soo

2016-10-01

FAR-TECH, Inc. is developing a suite of full wave RF plasma codes. It is based on a meshless formulation in configuration space with adapted cloud of computational points (CCP) capability and using the hot plasma conductivity kernel to model the nonlocal plasma dielectric response. The conductivity kernel is calculated by numerically integrating the linearized Vlasov equation along unperturbed particle trajectories. Work has been done on the following calculations: 1) the conductivity kernel in hot plasmas, 2) a monitor function based on analytic solutions of the cold-plasma dispersion relation, 3) an adaptive CCP based on the monitor function, 4) stencils to approximate the wave equations on the CCP, 5) the solution to the full wave equations in the cold-plasma model in tokamak geometry for ECRH and ICRH range of frequencies, and 6) the solution to the wave equations using the calculated hot plasma conductivity kernel. We will present results on using a meshless formulation on adaptive CCP to solve the wave equations and on implementing the non-local hot plasma dielectric response to the wave equations. The presentation will include numerical results of wave propagation and absorption in the cold and hot tokamak plasma RF models, using DIII-D geometry and plasma parameters. Work is supported by the U.S. DOE SBIR program.

Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.

PubMed

Suresh, S; Gunasekaran, S; Srinivasan, S

2014-11-11

The solid phase FT-IR and FT-Raman spectra of 2-hydroxybenzoic acid (salicylic acid) have been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method at 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimentally obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method is employed to predict its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) are also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Published by Elsevier B.V.

Comparative studies on molecular structure, vibrational spectra and hyperpolarizabilies of NLO chromophore Ethyl 4-Dimethylaminobenzoate

NASA Astrophysics Data System (ADS)

Amalanathan, M.; Jasmine, G. Femina; Roy, S. Dawn Dharma

2017-08-01

The molecular structure, vibrational spectra and polarizabilities of Ethyl 4-Dimethylaminobenzoate (EDAB) was investigated by density functional theory employing Becke's three parameter hybrid exchange functional with Lee-Yang-Parr (B3LYP) co-relational functional involving 6-311++G(d,p) basis set and compared with some other levels. A detailed interpretation of the IR and Raman spectra of EDBA have been reported and analyzed. Complete vibrational assignments of the vibrational modes have been done on the basis of the potential energy distribution (TED) using VEDA software. The molecular electrostatic potential mapped onto total density surface has been obtained. A study on the electronic properties, such as absorption wavelength, and frontier molecular orbitals energy, was performed using DFT approach. The stability of the molecule arising from hyper conjugative interactions and accompanying charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The natural and Mulliken charge also calculated and compared with different level of calculation. The dipole moment, polarizability and first, second order hyperpolarizabilities of the title molecule were calculated and compared with the experimental values. The energy gap between frontier orbitals has been used along with electric moments and first order hyperpolarizability, to understand the non linear optical (NLO) activity of the molecule. The NLO activity of molecule was confirmed by SHG analysis.

Free-Free Transitions of the e-H System Inside a Dense Plasma Irradiated by a Laser Field at Very Low Incident-Electron Energies

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Sinha, C.

2012-01-01

The free-free transition is studied for an electron-hydrogen atom in ground state when a low-energy electron (external) is injected into hydrogenic plasma in the presence of an external homogenous, monochromatic, and linearly polarized laser field. The effect of plasma screening is considered in the Debye-Huckel approximation. The calculations are performed in the soft photon limit. The incident electron is considered to be dressed by the laser field in a nonperturbative manner by choosing the Volkov solutions in both the initial and final channels. The space part of the scattering wave function for the electron is solved numerically by taking into account the electron exchange. The laser-assisted differential and total cross sections are calculated for single-photon absorption or emission and no-photon exchange in the soft photon limit, the laser intensity being much less than the atomic field intensity. The calculations have been carried out for various values of Debye parameter, ranging from 0.005 to 0.12. A strong suppression is noted in the laser-assisted cross sections as compared to the field-free situation. A significant difference is noted for the singlet and triplet cross sections. The suppression is much more in the triplet states.

Modeling time-coincident ultrafast electron transfer and solvation processes at molecule-semiconductor interfaces

NASA Astrophysics Data System (ADS)

Li, Lesheng; Giokas, Paul G.; Kanai, Yosuke; Moran, Andrew M.

2014-06-01

Kinetic models based on Fermi's Golden Rule are commonly employed to understand photoinduced electron transfer dynamics at molecule-semiconductor interfaces. Implicit in such second-order perturbative descriptions is the assumption that nuclear relaxation of the photoexcited electron donor is fast compared to electron injection into the semiconductor. This approximation breaks down in systems where electron transfer transitions occur on 100-fs time scale. Here, we present a fourth-order perturbative model that captures the interplay between time-coincident electron transfer and nuclear relaxation processes initiated by light absorption. The model consists of a fairly small number of parameters, which can be derived from standard spectroscopic measurements (e.g., linear absorbance, fluorescence) and/or first-principles electronic structure calculations. Insights provided by the model are illustrated for a two-level donor molecule coupled to both (i) a single acceptor level and (ii) a density of states (DOS) calculated for TiO2 using a first-principles electronic structure theory. These numerical calculations show that second-order kinetic theories fail to capture basic physical effects when the DOS exhibits narrow maxima near the energy of the molecular excited state. Overall, we conclude that the present fourth-order rate formula constitutes a rigorous and intuitive framework for understanding photoinduced electron transfer dynamics that occur on the 100-fs time scale.

Ethanol elimination rates in men and women in consideration of the calculated liver weight.

PubMed

Dettling, Andrea; Fischer, Florian; Böhler, Svenja; Ulrichs, Fee; Skopp, Gisela; Graw, Matthias; Haffner, Hans-Thomas

2007-09-01

The purpose of the study was to examine gender differences on the pharmacokinetics of ethanol. Sixty-eight healthy men and 64 healthy women with normal body mass indexes received between 0.79 and 0.95 g ethanol/kg body weight in the form of their choice after they had eaten a "typical" breakfast. The aimed concentration for both genders was a blood alcohol concentration C(0) of 0.104 g/dl. Blood samples in the elimination phase were taken in 10- to 20-min intervals beginning after completion of absorption. The maximum blood ethanol concentration was 0.0819+/-0.0184 g/dl for women and 0.0841+/-0.0155 g/dl for men. The hourly ethanol elimination rate, calculated over a linear function, in blood of 0.0179+/-0.0030 g/dl/h in women was significantly higher than the 0.0159+/-0.0029 g/dl/h for men (P<.0001). In relation to the liver weight, the hourly elimination rates were 5.008+/-0.678 g/kg liver/h for women and 4.854+/-0.659 g/kg liver/h for men, and were not statistically significant. The different liver masses as calculated in relation to the distribution volume account for the differing ethanol elimination rates between men and women.

First-principles investigation on the mechanism of photocatalytic properties for cubic and orthorhombic KNbO3

NASA Astrophysics Data System (ADS)

Xu, Yong-Qiang; Wu, Shao-Yi; Ding, Chang-Chun; Wu, Li-Na; Zhang, Gao-Jun

2018-03-01

The geometric structures, band structures, density of states and optical absorption spectra are studied for cubic and orthorhombic KNbO3 (C- and O-KNO) crystals by using first-principles calculations. Based on the above calculation results, the mechanisms of photocatalytic properties for both crystals are further theoretically investigated to deepen the understandings of their photocatalytic activity from the electronic level. Calculations for the effective masses of electron and hole are carried out to make comparison in photocatalytic performance between cubic and orthorhombic phases. Optical absorption in cubic phase is found to be stronger than that in orthorhombic phase. C-KNO has smaller electron effective mass, higher mobility of photogenerated electrons, lower electron-hole recombination rate and better light absorption capacity than O-KNO. So, the photocatalytic activity of cubic phase can be higher than orthorhombic one. The present work may be beneficial to explore the series of perovskite photocatalysts.

Global modeling of the low- and middle-latitude ionospheric D and lower E regions and implications for HF radio wave absorption

NASA Astrophysics Data System (ADS)

Siskind, David E.; Zawdie, K. A.; Sassi, F.; Drob, D.; Friedrich, M.

2017-01-01

We compare D and lower E region ionospheric model calculations driven by the Whole Atmosphere Community Climate Model (WACCM) with a selection of electron density profiles made by sounding rockets over the past 50 years. The WACCM model, in turn, is nudged by winds and temperatures from the Navy Operational Global Atmospheric Prediction System-Advanced Level Physics High Altitude (NOGAPS-ALPHA). This nudging has been shown to greatly improve the representation of key neutral constituents, such as nitric oxide (NO), that are used as inputs to the ionospheric model. We show that with this improved representation, we greatly improve the comparison between calculated and observed electron densities relative to older studies. At midlatitudes, for both winter and equinoctal conditions, the model agrees well with the data. At tropical latitudes, our results confirm a previous suggestion that there is a model deficit in the calculated electron density in the lowermost D region. We then apply the calculated electron densities to examine the variation of HF absorption with altitude, latitude, and season and from 2008 to 2009. For low latitudes, our results agree with recent studies showing a primary peak absorption in the lower E region with a secondary peak below 75 km. For midlatitude to high latitude, the absorption contains a significant contribution from the middle D region where ionization of NO drives the ion chemistry. The difference in middle- to high-latitude absorption from 2008 to 2009 is due to changes in the NO abundance near 80 km from changes in the wintertime mesospheric residual circulation.

Airborne Lidar Measurements of Atmospheric Pressure Made Using the Oxygen A-Band

NASA Technical Reports Server (NTRS)

Riris, Haris; Rodriquez, Michael; Allan, Graham R.; Hasselbrack, William E.; Stephen, Mark A.; Abshire, James B.

2011-01-01

We report on airborne measurements of atmospheric pressure using a fiber-laser based lidar operating in the oxygen A-band near 765 nm and the integrated path differential absorption measurement technique. Our lidar uses fiber optic technology and non-linear optics to generate tunable laser radiation at 765 nm, which overlaps an absorption line pair in the Oxygen A-band. We use a pulsed time resolved technique, which rapidly steps the laser wavelength across the absorption line pair, a 20 cm telescope and photon counting detector to measure Oxygen concentrations.

Modeling the dose effects of soybean oil in salad dressing on carotenoid and fat-soluble vitamin bioavailability in salad vegetables.

PubMed

White, Wendy S; Zhou, Yang; Crane, Agatha; Dixon, Philip; Quadt, Frits; Flendrig, Leonard M

2017-10-01

Background: Previously, we showed that vegetable oil is necessary for carotenoid absorption from salad vegetables. Research is needed to better define the dose effect and its interindividual variation for carotenoids and fat-soluble vitamins. Objective: The objective was to model the dose-response relation between the amount of soybean oil in salad dressing and the absorption of 1 ) carotenoids, phylloquinone, and tocopherols in salad vegetables and 2 ) retinyl palmitate formed from the provitamin A carotenoids. Design: Women ( n = 12) each consumed 5 vegetable salads with salad dressings containing 0, 2, 4, 8, or 32 g soybean oil. Blood was collected at selected time points. The outcome variables were the chylomicron carotenoid and fat-soluble vitamin area under the curve (AUC) and maximum content in the plasma chylomicron fraction ( C max ). The individual-specific and group-average dose-response relations were investigated by fitting linear mixed-effects random coefficient models. Results: Across the entire 0-32-g range, soybean oil was linearly related to the chylomicron AUC and C max values for α-carotene, lycopene, phylloquinone, and retinyl palmitate. Across 0-8 g of soybean oil, there was a linear increase in the chylomicron AUC and C max values for β-carotene. Across a more limited 0-4-g range of soybean oil, there were minor linear increases in the chylomicron AUC for lutein and α- and total tocopherol. Absorption of all carotenoids and fat-soluble vitamins was highest with 32 g oil ( P < 0.002). For 32 g oil, the interindividual rank order of the chylomicron AUCs was consistent across the carotenoids and fat-soluble vitamins ( P < 0.0001). Conclusions: Within the linear range, the average absorption of carotenoids and fat-soluble vitamins could be largely predicted by the soybean oil effect. However, the effect varied widely, and some individuals showed a negligible response. There was a global soybean oil effect such that those who absorbed more of one carotenoid and fat-soluble vitamin also tended to absorb more of the others. This trial was registered at clinicaltrials.gov as NCT02867488. © 2017 American Society for Nutrition.

Theory of optical transitions in conjugated polymers. II. Real systems

NASA Astrophysics Data System (ADS)

Marcus, Max; Tozer, Oliver Robert; Barford, William

2014-10-01

The theory of optical transitions developed in Barford and Marcus ["Theory of optical transitions in conjugated polymers. I. Ideal systems," J. Chem. Phys. 141, 164101 (2014)] for linear, ordered polymer chains is extended in this paper to model conformationally disordered systems. Our key result is that in the Born-Oppenheimer regime the emission intensities are proportional to S(1)/⟨IPR⟩, where S(1) is the Huang-Rhys parameter for a monomer. ⟨IPR⟩ is the average inverse participation ratio for the emitting species, i.e., local exciton ground states (LEGSs). Since the spatial coherence of LEGSs determines the spatial extent of chromophores, the significance of this result is that it directly relates experimental observables to chromophore sizes (where ⟨IPR⟩ is half the mean chromophore size in monomer units). This result is independent of the chromophore shape, because of the Born-Oppenheimer factorization of the many body wavefunction. We verify this prediction by density matrix renormalization group (DMRG) calculations of the Frenkel-Holstein model in the adiabatic limit for both linear, disordered chains and for coiled, ordered chains. We also model optical spectra for poly(p-phenylene) and poly(p-phenylene-vinylene) oligomers and polymers. For oligomers, we solve the fully quantized Frenkel-Holstein model via the DMRG method. For polymers, we use the much simpler method of solving the one-particle Frenkel model and employ the Born-Oppenheimer expressions relating the effective Franck-Condon factor of a chromophore to its inverse participation ratio. We show that increased disorder decreases chromophore sizes and increases the inhomogeneous broadening, but has a non-monotonic effect on transition energies. We also show that as planarizing the polymer chain increases the exciton band width, it causes the chromophore sizes to increase, the transition energies to decrease, and the broadening to decrease. Finally, we show that the absorption spectra are more broadened than the emission spectra and that the broadening of the absorption spectra increases as the chains become more coiled. This is primarily because absorption occurs to both LEGSs and quasi-extended exciton states (QEESs), and QEES acquire increased intensity as chromophores bend, while emission only occurs from LEGSs.

Determining CDOM Absorption Spectra in Diverse Coastal Environments Using a Multiple Pathlength, Liquid Core Waveguide System. Measuring the Absorption of CDOM in the Field Using a Multiple Pathlength Liquid Waveguide System

NASA Technical Reports Server (NTRS)

Miller, Richard L.; Belz, Mathias; DelCastillo, Carlos; Trzaska, Rick

2000-01-01

We evaluated the accuracy, sensitivity and precision of a multiple pathlength, liquid core waveguide (MPLCW) system for measuring colored dissolved organic matter (CDOM) absorption in the UV-visible spectral range (370-700 nm). The MPLCW has four optical paths (2.0, 9.8, 49.3, and 204 cm) coupled to a single Teflon AF sample cell. Water samples were obtained from inland, coastal and ocean waters ranging in salinity from 0 to 36 PSU. Reference solutions for the MPLCW were made having a refractive index of the sample. CDOM absorption coefficients, a(sub CDOM), and the slope of the log-linearized absorption spectra, S, were compared with values obtained using a dual-beam spectrophotometer. Absorption of phenol red secondary standards measured by the MPLCW at 558 nm were highly correlated with spectrophotometer values (r > 0.99) and showed a linear response across all four pathlengths. Values of a(sub CDOM) measured using the MPLCW were virtually identical to spectrophotometer values over a wide range of concentrations. The dynamic range of a(sub CDOM) for MPLCW measurements was 0.002 - 231.5/m. At low CDOM concentrations (a(sub 370) < 0.1/m) spectrophotometric a(sub CDOM) were slightly greater than MPLCW values and showed larger fluctuations at longer wavelengths due to limitations in instrument precision. In contrast, MPLCW spectra followed an exponential to 600 nm for all samples. The maximum deviation in replicate MPLCW spectra was less than 0.001 absorbance units. The portability, sampling, and optical characteristics of a MPLCW system provide significant enhancements for routine CDOM absorption measurements in a broad range of natural waters.

Determining CDOM Absorption Spectra in Diverse Aquatic Environments Using a Multiple Pathlength, Liquid Core Waveguide System

NASA Technical Reports Server (NTRS)

Miller, Richard L.; Belz, Mathias; DelCastillo, Carlos; Trzaska, Rick

2001-01-01

We evaluated the accuracy, sensitivity and precision of a multiple pathlength, liquid core waveguide (MPLCW) system for measuring colored dissolved organic matter (CDOM) absorption in the UV-visible spectral range (370-700 nm). The MPLCW has four optical paths (2.0, 9.8, 49.3, and 204 cm) coupled to a single Teflon AF sample cell. Water samples were obtained from inland, coastal and ocean waters ranging in salinity from 0 to 36 PSU. Reference solutions for the MPLCW were made having a refractive index of the sample. CDOM absorption coefficients, aCDOM, and the slope of the log-linearized absorption spectra, S, were compared with values obtained using a dual-beam spectrophotometer. Absorption of phenol red secondary standards measured by the MPLCW at 558 nm were highly correlated with spectrophotometer values and showed a linear response across all four pathlengths. Values of aCDOM measured using the MPLCW were virtually identical to spectrophotometer values over a wide range of concentrations. The dynamic range of aCDOM for MPLCW measurements was 0.002 - 231.5 m-1. At low CDOM concentrations spectrophotometric aCDOM were slightly greater than MPLCW values and showed larger fluctuations at longer wavelengths due to limitations in instrument precision. In contrast, MPLCW spectra followed an exponential to 600 nm for all samples.

Abnormal gut integrity is associated with reduced linear growth in rural Malawian children

USDA-ARS?s Scientific Manuscript database

The aim of the present study was to investigate the relation of environmental enteropathy, as measured by the dual sugar absorption test, to linear growth faltering in 2- to 5-year-old Malawian children. Dietary quality, food insecurity, anthropometry, and site-specific sugar testing were measured i...

Transition-matrix theory for two-photon ionization of rare-gas atoms and isoelectronic ions with application to argon

NASA Astrophysics Data System (ADS)

Starace, Anthony F.; Jiang, Tsin-Fu

1987-08-01

A transition-matrix theory for two-photon ionization processes in rare-gas atoms or isoelectronic ions is presented. Uncoupled ordinary differential equations are obtained for the radial functions needed to calculate the two-photon transition amplitude. The implications of these equations are discussed in detail. In particular, the role of correlations involving virtually excited electron pairs, which are known to be essential to the description of single-photon processes, is examined for multiphoton ionization processes. Additionally, electron scattering interactions between two electron-hole pairs are introduced into our transition amplitude in the boson approximation since these have been found important in two-photon ionization of xenon by L'Huillier and Wendin [J. Phys. B 20, L37 (1987)]. Application of our theory is made to two-photon ionization of the 3p subshell of argon below the one-photon ionization threshold. Our results are compared to previous calculations of McGuire [Phys. Rev. A 24, 835 (1981)], of Moccia, Rahman, and Rizzo [J. Phys. B 16, 2737 (1983)], and of Pindzola and Kelly [Phys. Rev. A 11, 1543 (1975)]. Results are presented for both circularly and linearly polarized photons. Among our findings are, firstly, that the electron scattering interactions, which have not been included in previous calculations for argon, produce a substantial reduction in the two-photon single-ionization cross section below the one-photon ionization threshold, which is in agreement with findings of L'Huillier and Wendin for xenon. Secondly, we find that de-excitation of virtually excited electron pairs by absorption of a photon is important for describing the interaction of the atom with the photon field, as in the case of single-photon ionization processes, but that further excitation of virtually excited electron pairs by the photon field has completely negligible effects, indicating a major simplification of the theory for higher-order absorption processes.

Mid-infrared picosecond pump-dump-probe and pump-repump-probe experiments to resolve a ground-state intermediate in cyanobacterial phytochrome Cph1.

PubMed

van Wilderen, Luuk J G W; Clark, Ian P; Towrie, Michael; van Thor, Jasper J

2009-12-24

Multipulse picosecond mid-infrared spectroscopy has been used to study photochemical reactions of the cyanobacterial phytochrome photoreceptor Cph1. Different photophysical schemes have been discussed in the literature to describe the pathways after photoexcitation, particularly, to identify reaction phases that are linked to photoisomerisation and electronic decay in the 1566-1772 cm(-1) region that probes C=C and C=O stretching modes of the tetrapyrrole chromophore. Here, multipulse spectroscopy is employed, where, compared to conventional visible pump-mid-infrared probe spectroscopy, an additional visible pulse is incorporated that interacts with populations that are evolving on the excited- and ground-state potential energy surfaces. The time delays between the pump and the dump pulse are chosen such that the dump pulse interacts with different phases in the reaction process. The pump and dump pulses are at the same wavelength, 640 nm, and are resonant with the Pr ground state as well as with the excited state and intermediates. Because the dump pulse additionally pumps the remaining, partially recovered, and partially oriented ground-state population, theory is developed for estimating the fraction of excited-state molecules. The calculations take into account the model-dependent ground-state recovery fraction, the angular dependence of the population transfer resulting from the finite bleach that occurs with linearly polarized intense femtosecond optical excitation, and the partially oriented population for the dump field. Distinct differences between the results from the experiments that use a 1 or a 14 ps dump time favor a branching evolution from S1 to an excited state or reconfigured chromophore and to a newly identified ground-state intermediate (GSI). Optical dumping at 1 ps shows the instantaneous induced absorption of a delocalized C=C stretching mode at 1608 cm(-1), where the increased cross section is associated with the electronic ground-state structure of the ZZZ configuration of the linear tetrapyrrole chromophore. The dump-induced absorption decays with time constants of 5 and 19 ps to the Pr ground state. Employing a dump pulse at 14 ps results in an instantaneous decrease of the absorption of the 1608 cm(-1) band, indicating repumping of the GSI. The dump-induced absorption recovers back to the GSI with a 6 ps lifetime. A spectral similarity is observed between the 6 ps phase in the dump experiment and the 3 ps component found in the two-pulse pump-probe measurement. Combined with the dominance of ground-state absorption bands in the dump-induced spectrum, this indicates the presence of a GSI, which is additionally characterized by previously unidentified induced absorption at 1710 and 1570-80 cm(-1). The metastable photoproduct Lumi-R, which is in the electronic ground state and populated at 500 ps after excitation of Pr, is highly efficiently repumped into the Pr ground state with the power density used. After repumping, Lumi-R is not recovered on the 500 ps time scale of the experiment and is distinct from the GSI of Pr since it is not associated with its characteristic induced absorption at 1710 and 1570-80 cm(-1).

Characterization of Photon-Counting Detector Responsivity for Non-Linear Two-Photon Absorption Process

NASA Technical Reports Server (NTRS)

Sburlan, S. E.; Farr, W. H.

2011-01-01

Sub-band absorption at 1550 nm has been demonstrated and characterized on silicon Geiger mode detectors which normally would be expected to have no response at this wavelength. We compare responsivity measurements to singlephoton absorption for wavelengths slightly above the bandgap wavelength of silicon (approx. 1100 microns). One application for this low efficiency sub-band absorption is in deep space optical communication systems where it is desirable to track a 1030 nm uplink beacon on the same flight terminal detector array that monitors a 1550 nm downlink signal for pointingcontrol. The currently observed absorption at 1550 nm provides 60-70 dB of isolation compared to the response at 1064 nm, which is desirable to avoid saturation of the detector by scattered light from the downlink laser.

Two-photon absorption of soft X-ray free electron laser radiation by graphite near the carbon K-absorption edge

NASA Astrophysics Data System (ADS)

Lam, Royce K.; Raj, Sumana L.; Pascal, Tod A.; Pemmaraju, C. D.; Foglia, Laura; Simoncig, Alberto; Fabris, Nicola; Miotti, Paolo; Hull, Christopher J.; Rizzuto, Anthony M.; Smith, Jacob W.; Mincigrucci, Riccardo; Masciovecchio, Claudio; Gessini, Alessandro; De Ninno, Giovanni; Diviacco, Bruno; Roussel, Eleonore; Spampinati, Simone; Penco, Giuseppe; Di Mitri, Simone; Trovò, Mauro; Danailov, Miltcho B.; Christensen, Steven T.; Sokaras, Dimosthenis; Weng, Tsu-Chien; Coreno, Marcello; Poletto, Luca; Drisdell, Walter S.; Prendergast, David; Giannessi, Luca; Principi, Emiliano; Nordlund, Dennis; Saykally, Richard J.; Schwartz, Craig P.

2018-07-01

We have examined the transmission of soft X-ray pulses from the FERMI free electron laser through carbon films of varying thickness, quantifying nonlinear effects of pulses above and below the carbon K-edge. At typical of soft X-ray free electron laser intensities, pulses exhibit linear absorption at photon energies above and below the K-edge, ∼308 and ∼260 eV, respectively; whereas two-photon absorption becomes significant slightly below the K-edge, ∼284.2 eV. The measured two-photon absorption cross section at 284.18 eV (∼6 × 10-48 cm4 s) is 7 orders of magnitude above what is expected from a simple theory based on hydrogen-like atoms - a result of resonance effects.

Particle-in-a-box model of exciton absorption and electroabsorption in conjugated polymers

NASA Astrophysics Data System (ADS)

Pedersen, Thomas G.

2000-12-01

The recently proposed particle-in-a-box model of one-dimensional excitons in conjugated polymers is applied in calculations of optical absorption and electroabsorption spectra. It is demonstrated that for polymers of long conjugation length a superposition of single exciton resonances produces a line shape characterized by a square-root singularity in agreement with experimental spectra near the absorption edge. The effects of finite conjugation length on both absorption and electroabsorption spectra are analyzed.

Solar cells based on particulate structure of active layer: Investigation of light absorption by an ordered system of spherical submicron silicon particles

NASA Astrophysics Data System (ADS)

Miskevich, Alexander A.; Loiko, Valery A.

2015-12-01

Enhancement of the performance of photovoltaic cells through increasing light absorption due to optimization of an active layer is considered. The optimization consists in creation of particulate structure of active layer. The ordered monolayers and multilayers of submicron crystalline silicon (c-Si) spherical particles are examined. The quasicrystalline approximation (QCA) and the transfer matrix method (TMM) are used to calculate light absorption in the wavelength range from 0.28 μm to 1.12 μm. The integrated over the terrestial solar spectral irradiance "Global tilt" ASTM G173-03 absorption coefficient is calculated. In the wavelength range of small absorption index of c-Si (0.8-1.12 μm) the integral absorption coefficient of monolayer can be more than 20 times higher than the one of the plane-parallel plate of the equivalent volume of material. In the overall considered range (0.28-1.12 μm) the enhancement factor up to ~1.45 for individual monolayer is observed. Maximum value of the spectral absorption coefficient approaches unity for multilayers consisting of large amount of sparse monolayers of small particles. Multilayers with variable concentration and size of particles in the monolayer sequences are considered. Absorption increasing by such gradient multilayers as compared to the non-gradient ones is illustrated. The considered structures are promising for creation of high efficiency thin-film solar cells.

Frequency-domain optical absorption spectroscopy of finite tissue volumes using diffusion theory.

PubMed

Pogue, B W; Patterson, M S

1994-07-01

The goal of frequency-domain optical absorption spectroscopy is the non-invasive determination of the absorption coefficient of a specific tissue volume. Since this allows the concentration of endogenous and exogenous chromophores to be calculated, there is considerable potential for clinical application. The technique relies on the measurement of the phase and modulation of light, which is diffusely reflected or transmitted by the tissue when it is illuminated by an intensity-modulated source. A model of light propagation must then be used to deduce the absorption coefficient. For simplicity, it is usual to assume the tissue is either infinite in extent (for transmission measurements) or semi-infinite (for reflectance measurements). The goal of this paper is to examine the errors introduced by these assumptions when measurements are actually performed on finite volumes. Diffusion-theory calculations and experimental measurements were performed for slabs, cylinders and spheres with optical properties characteristic of soft tissues in the near infrared. The error in absorption coefficient is presented as a function of object size as a guideline to when the simple models may be used. For transmission measurements, the error is almost independent of the true absorption coefficient, which allows absolute changes in absorption to be measured accurately. The implications of these errors in absorption coefficient for two clinical problems--quantitation of an exogenous photosensitizer and measurement of haemoglobin oxygenation--are presented and discussed.

Effects of intermolecular interactions on absorption intensities of the fundamental and the first, second, and third overtones of OH stretching vibrations of methanol and t-butanol‑d9 in n-hexane studied by visible/near-infrared/infrared spectroscopy.

PubMed

Morisawa, Yusuke; Suga, Arisa

2018-05-15

Visible (Vis), near-infrared (NIR) and IR spectra in the 15,600-2500cm -1 region were measured for methanol, methanol-d 3 , and t-butanol-d 9 in n-hexane to investigate effects of intermolecular interaction on absorption intensities of the fundamental and the first, second, and third overtones of their OH stretching vibrations. The relative area intensities of OH stretching bands of free and hydrogen-bonded species were plotted versus the vibrational quantum number using logarithm plots (V=1-4) for 0.5M methanol, 0.5M methanol‑d 3 , and 0.5M t-butanol-d 9 in n-hexane. In the logarithm plots the relative intensities of free species yield a linear dependence irrespective of the solutes while those of hydrogen-bonded species deviate significantly from the linearity. The observed results suggest that the modifications in dipole moment functions of the OH bond induced by the formation of the hydrogen bondings change transient dipole moment, leading to the deviations of the dependences of relative absorption intensities on the vibrational quantum number from the linearity. Copyright © 2017 Elsevier B.V. All rights reserved.

Effects of intermolecular interactions on absorption intensities of the fundamental and the first, second, and third overtones of OH stretching vibrations of methanol and t-butanol‑d9 in n-hexane studied by visible/near-infrared/infrared spectroscopy

NASA Astrophysics Data System (ADS)

Morisawa, Yusuke; Suga, Arisa

2018-05-01

Visible (Vis), near-infrared (NIR) and IR spectra in the 15,600-2500 cm- 1 region were measured for methanol, methanol-d3, and t-butanol-d9 in n-hexane to investigate effects of intermolecular interaction on absorption intensities of the fundamental and the first, second, and third overtones of their OH stretching vibrations. The relative area intensities of OH stretching bands of free and hydrogen-bonded species were plotted versus the vibrational quantum number using logarithm plots (V = 1-4) for 0.5 M methanol, 0.5 M methanol‑d3, and 0.5 M t-butanol-d9 in n-hexane. In the logarithm plots the relative intensities of free species yield a linear dependence irrespective of the solutes while those of hydrogen-bonded species deviate significantly from the linearity. The observed results suggest that the modifications in dipole moment functions of the OH bond induced by the formation of the hydrogen bondings change transient dipole moment, leading to the deviations of the dependences of relative absorption intensities on the vibrational quantum number from the linearity.

X-ray absorption spectra: Graphene, h-BN, and their alloy

NASA Astrophysics Data System (ADS)

Bhowmick, Somnath; Rusz, Jan; Eriksson, Olle

2013-04-01

Using first-principles density functional theory calculations, in conjunction with the Mahan-Nozières-de Dominicis theory, we calculate the x-ray absorption spectra of the alloys of graphene and monolayer hexagonal boron nitride on a Ni (111) substrate. The chemical neighborhood of the constituent atoms (B, C, and N) inside the alloy differs from that of the parent phases. In a systematic way, we capture the change in the K-edge spectral shape, depending on the chemical neighborhood of B, C, and N. Our work also reiterates the importance of the dynamical core-hole screening for a proper description of the x-ray absorption process in sp2-bonded layered materials.

Size and shape dependent optical properties of InAs quantum dots

NASA Astrophysics Data System (ADS)

Imran, Ali; Jiang, Jianliang; Eric, Deborah; Yousaf, Muhammad

2018-01-01

In this study Electronic states and optical properties of self assembled InAs quantum dots embedded in GaAs matrix have been investigated. Their carrier confinement energies for single quantum dot are calculated by time-independent Schrödinger equation in which hamiltonianian of the system is based on effective mass approximation and position dependent electron momentum. Transition energy, absorption coefficient, refractive index and high frequency dielectric constant for spherical, cylindrical and conical quantum dots with different sizes in different dimensions are calculated. Comparative studies have revealed that size and shape greatly affect the electronic transition energies and absorption coefficient. Peaks of absorption coefficients have been found to be highly shape dependent.

Tensile properties and water absorption assessment of linear low-Density Polyethylene/Poly (Vinyl Alcohol)/Kenaf composites: effect of eco-friendly coupling agent

NASA Astrophysics Data System (ADS)

Pang, A. L.; Ismail, H.; Abu Bakar, A.

2018-02-01

Linear low-density polyethylene (LLDPE)/poly (vinyl alcohol) (PVOH) filled with untreated kenaf (UT-KNF) and eco-friendly coupling agent (ECA)-treated kenaf (ECAT-KNF) were prepared using ThermoHaake internal mixer, respectively. Filler loadings of UT-KNF and ECAT-KNF used in this study are 10 and 40 parts per hundred parts of resin (phr). The effect of ECA on tensile properties and water absorption of LLDPE/PVOH/KNF composites were investigated. Field emission scanning electron microscopy (FESEM) analysis was applied to visualize filler-matrix adhesion. The results indicate LLDPE/PVOH/ECAT-KNF composites possess higher tensile strength and tensile modulus, but lower elongation at break compared to LLDPE/PVOH/UT-KNF composites. The morphological studies of tensile fractured surfaces using FESEM support the increment in tensile properties of LLDPE/PVOH/ECAT-KNF composites. Nevertheless, LLDPE/PVOH/UT-KNF composites reveal higher water absorption compared to LLDPE/PVOH/ECAT-KNF composites.

Linear and Nonlinear Optical Properties of Spherical Quantum Dots: Effects of Hydrogenic Impurity and Conduction Band Non-Parabolicity

NASA Astrophysics Data System (ADS)

Rezaei, G.; Vaseghi, B.; Doostimotlagh, N. A.

2012-03-01

Simultaneous effects of an on-center hydrogenic impurity and band edge non-parabolicity on intersubband optical absorption coefficients and refractive index changes of a typical GaAs/AlxGa1-x As spherical quantum dot are theoretically investigated, using the Luttinger—Kohn effective mass equation. So, electronic structure and optical properties of the system are studied by means of the matrix diagonalization technique and compact density matrix approach, respectively. Finally, effects of an impurity, band edge non-parabolicity, incident light intensity and the dot size on the linear, the third-order nonlinear and the total optical absorption coefficients and refractive index changes are investigated. Our results indicate that, the magnitudes of these optical quantities increase and their peaks shift to higher energies as the influences of the impurity and the band edge non-parabolicity are considered. Moreover, incident light intensity and the dot size have considerable effects on the optical absorption coefficients and refractive index changes.

Absorption Spectra of Gold Nanoparticle Suspensions

NASA Astrophysics Data System (ADS)

Anan'eva, M. V.; Nurmukhametov, D. R.; Zverev, A. S.; Nelyubina, N. V.; Zvekov, A. A.; Russakov, D. M.; Kalenskii, A. V.; Eremenko, A. N.

2018-02-01

Three gold nanoparticle suspensions are obtained, and mean radii in distributions - (6.1 ± 0.2), (11.9 ± 0.3), and (17.3 ± 0.7) nm - are determined by the transmission electron microscopy method. The optical absorption spectra of suspensions are obtained and studied. Calculation of spectral dependences of the absorption index of suspensions at values of the gold complex refractive index taken from the literature showed a significant deviation of experimental and calculated data in the region of 450-800 nm. Spectral dependences of the absorption of suspensions are simulated within the framework of the Mie-Drude theory taking into account the interband absorption in the form of an additional term in the imaginary part of the dielectric permittivity of the Gaussian type. It is shown that to quantify the spectral dependences in the region of the plasmon absorption band of nanoparticles, correction of the parameters of the interband absorption is necessary in addition to the increase of the relaxation parameter of the Drude theory. Spectral dependences of the dielectric permittivity of gold in nanodimensional state are refined from the solution of the inverse problem. The results of the present work are important for predicting the special features of operation of photonic devices and optical detonators based on gold nanoparticles.

Investigation of in-flame soot optical properties in laminar coflow diffusion flames using thermophoretic particle sampling and spectral light extinction

NASA Astrophysics Data System (ADS)

Kempema, Nathan J.; Ma, Bin; Long, Marshall B.

2016-09-01

Soot optical properties are essential to the noninvasive study of the in-flame evolution of soot particles since they allow quantitative interpretation of optical diagnostics. Such experimental data are critical for comparison to results from computational models and soot sub-models. In this study, the thermophoretic sampling particle diagnostic (TSPD) technique is applied along with data from a previous spectrally resolved line-of-sight light attenuation experiment to determine the soot volume fraction and absorption function. The TSPD technique is applied in a flame stabilized on the Yale burner, and the soot scattering-to-absorption ratio is calculated using the Rayleigh-Debye-Gans theory for fractal aggregates and morphology information from a previous sampling experiment. The soot absorption function is determined as a function of wavelength and found to be in excellent agreement with previous in-flame measurements of the soot absorption function in coflow laminar diffusion flames. Two-dimensional maps of the soot dispersion exponent are calculated and show that the soot absorption function may have a positive or negative exponential wavelength dependence depending on the in-flame location. Finally, the wavelength dependence of the soot absorption function is related to the ratio of soot absorption functions, as would be found using two-excitation-wavelength laser-induced incandescence.