Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Normal Distribution”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Communication: Ultraviolet photodissociation dynamics of the simplest Criegee intermediate CH{sub 2}OO

The velocity and angular distributions of O {sup 1}D photofragments arising from UV excitation of the CH{sub 2}OO intermediate on the B {sup 1}A′←X {sup 1}A′ transition are characterized using velocity map ion imaging. The anisotropic angular distribution yields the orientation of the transition dipole moment, which reflects the π*←π character of the electronic transition associated with the COO group. The total kinetic energy release distributions obtained at several photolysis wavelengths provide detail on the internal energy distribution of the formaldehyde cofragments and the dissociation energy of CH{sub 2}OO X {sup 1}A′ to O {sup 1}D + H{sub 2}CO X {sup 1}A{sub 1}. A common termination of the total kinetic energy distributions, after accounting for the different excitation energies, gives an upper limit for the CH{sub 2}OO X {sup 1}A′ dissociation energy of D{sub 0}≤ 54 kcal mol{sup −1}, which is compared with theoretical predictions including high level multi-reference ab initio calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

COMPASS-U Global Heat Balance Calculations

COMPASS-U is a medium size, high magnetic field experimental tokamak (R = 0.9 m, B t = 5 T, and I p = 2 MA), built at the Institute of Plasma Physics, Czech Academy of Sciences (IPP-CAS). This global heat balance calculation for COMPASS-U was done at Princeton Plasma Physics Laboratory (PPPL). Based on our previous experience of building global thermal model for National Spherical Torus Experiment-Upgrade (NSTX-U) at PPPL, this 2-D global thermal model geometry represents a typical cross section of COMPASS-U machine. The model includes thermal radiation, conduction, and convection among components and also between the machine and outer environment. Helium gas heating/cooling was modeled with fluid element and surface element. This model was used to calculate component temperatures and heat distribution during heat up, cryogenic cool down, normal operation, and fault operation scenarios. Definition of 14 main thermal scenarios was provided by IPP-CAS. First nine are normal operation scenarios. Scenarios #10–#14 are fault scenarios. Results of thermal scenario #5 will be given and discussed in this article, including peak temperatures, temperature ratcheting, energy distribution, and required cooling power.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Variations of the physical parameters of the blazar Mrk 421 based on analysis of the spectral energy distributions

Abstract We report on the variations of the physical parameters of the jet observed in the blazar Mrk 421, and discuss the origin of X-ray flares in the jet, based on analysis of several spectral energy distributions (SEDs). The SEDs are modeled using the one-zone synchrotron self-Compton model, its parameters determined using a Markov chain Monte Carlo method. The lack of data at TeV energies means many of the parameters cannot be uniquely determined and are correlated. These are studied in detail. We find that the optimal solution can be uniquely determined only when we apply a constraint to one of four parameters: the magnetic field (B), the Doppler factor, the size of the emitting region, and the normalization factor of the electron energy distribution. We used 31 sets of SEDs from 2009 to 2014 with optical–UV data observed with UVOT/Swift and the Kanata telescope, X-ray data with XRT/Swift, and γ-ray data with the Fermi Large Area Telescope. The result of our SED analysis suggests that, in the X-ray faint state, the emission occurs in a relatively small area (∼1016 cm) with a relatively strong magnetic field (B ∼ 10−1 G). The X-ray bright state shows a tendency opposite to that of the faint state, that is, a large emitting area (∼1018 cm), probably downstream of the jet, and a weak magnetic field (B ∼ 10−3 G). The high X-ray flux was due to an increase in the maximum energy of electrons. On the other hand, the presence of two kinds of emitting areas implies that the one-zone model is unsuitable for reproducing at least part of the observed SEDs.

Yamada, Yurika↗
DOE OSTI2014

Fabrication of uniformly dispersed nanoparticle-doped chalcogenide glass

The dispersion of metallic nanoparticles within a chalcogenide glass matrix has the potential for many important applications in active and passive optical materials. However, the challenge of particle agglomeration, which can occur during traditional thin film processing, leads to materials with poor performance. Here, we report on the preparation of a uniformly dispersed Ag-nanoparticle (Ag NP)/chalcogenide glass heterogeneous material prepared through a combined laser- and solution-based process. Laser ablation of bulk silver is performed directly within an arsenic sulfide/propylamine solution resulting in the formation of Ag NPs in solution with an average particle size of less than 15 nm as determined by dynamic light scattering. The prepared solutions are fabricated into thin films using standard coating processes and are then analyzed using energy-dispersive X-ray spectroscopy and transmission electron microscopy to investigate the particle shape and size distribution. By calculating the nearest neighbor index and standard normal deviate of the nanoparticle locations inside the films, we verify that a uniformly dispersed distribution is achieved through this process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Jet wake from linearized hydrodynamics

We explore how to improve the hybrid model description of the particles originating from the wake that a jet produced in a heavy ion collision leaves in the droplet of quark-gluon plasma (QGP) through which it propagates, using linearized hydrodynamics on a background Bjorken flow. Jet energy and momentum loss described by the hybrid model become currents sourcing linearized hydrodynamics. By solving the linearized hydrodynamic equations numerically, we investigate the development of the wake in the dynamically evolving droplet of QGP, study the effect of viscosity, scrutinize energy-momentum conservation, and check the validity of the linear approximation. We find that linearized hydrodynamics works better in the viscous case because diffusive modes damp the energy-momentum perturbation produced by the jet. We calculate the distribution of particles produced from the jet wake by using the Cooper-Frye prescription and find that both the transverse momentum spectrum and the distribution of particles in azimuthal angle are similar in shape in linearized hydrodynamics and in the hybrid model. Their normalizations are different because the momentum-rapidity distribution in the linearized hydrodynamics analysis is more spread out, due to sound modes. Since the Bjorken flow has no transverse expansion, we explore the effect of transverse flow by using local boosts to add it into the Cooper-Frye formula. After including the effects of transverse flow in this way, the transverse momentum spectrum becomes harder: more particles with transverse momenta bigger than 2 GeV are produced than in the hybrid model. Although we defer implementing this analysis in a jet Monte Carlo, as would be needed to make quantitative comparisons to data, we gain a qualitative sense of how the jet wake may modify jet observables by computing proxies for two example observables: the lost energy recovered in a cone of varying open angle, and the fragmentation function. We find that linearized hydrodynamics with transverse flow effects added improves the description of the jet wake in the hybrid model in just the way that comparison to data indicates is needed. Our study illuminates a path to improving the description of the wake in the hybrid model, highlighting the need to take into account the effects of both transverse flow and the broadening of the energy-momentum perturbation in spacetime rapidity on particle production.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Bison Modeling of SiC/SiC Cladding Including Fuel-Pellet Interaction

SiC/SiC composites are considered leading candidates for accident tolerant fuel cladding in light water reactors. However, when SiC-based materials are exposed to neutron irradiation, they experience significant changes in dimensions and physical properties. In the extreme nuclear reactor environment, SiC-based fuel cladding will see neutron damage, significant heat flux, as well as a corrosive environment. In this report, we evaluate the effect of non-uniform changes in the dimensions caused by neutron irradiation with variable temperatures, along with the closing of the fuel – clad gap, on the stress development in the clad over the course of time. To ensure reliable and safe operation of accident tolerant fuel cladding concepts such as SiC-based materials, it is important to assess its thermo-mechanical performance under in-reactor conditions of irradiation and realistic temperature distributions. In this work, we have used the BISON fuel performance modeling code to perform the thermo-mechanical analysis of SiC/SiC cladding. A constitutive model is constructed and solved numerically to predict the stress distribution and variation in the cladding under normal operating conditions. The dependence of dimensions and physical properties variation with irradiation and temperature has been incorporated. These initial results from the analyses provides insights about the stress distribution and variation with time in the cladding as well as the interaction of fuel pellet with the cladding under different conditions of initial fuel pellet-cladding gap and steady state power levels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

SU-F-BRA-06: Dose Distributions for the CivaSheet Pd-103 Directional Brachytherapy Device

Purpose: A flexible polymer membrane (CivaSheet) has been developed by CivaTech Oncology, Inc. (Research Triangle Park, NC) for permanent brachytherapy. Distributed throughout the array are small plastic disks containing Pd-103 and gold foil shielding on one side to provide a directional dose distribution and facilitate imaging. This study evaluated dosimetry for the CivaSheet. Methods: Manufacturer-provided dimensional and compositional information for the device were compared to physical samples for validation of design information, then entered into the MCNP6 radiation transport code for dosimetry simulations. Three device sizes (6×6, 6×12, or 6×18 disk-arrays) were simulated as the membrane can be custom-sized preceding surgical placement. Dose to water was estimated with 0.01 cm resolution from the surface to 10 cm on both sides of the device. Because this is a novel device with calibration methods under development, results were normalized using DVHs to provide 90% prescription coverage to a plane positioned 0.5 cm from the front surfaces. This same normalization was used for creating isodose distributions. Results: Planar dose distributions of flat CivaSheets were relatively homogeneous with acceptable dose uniformity variations. Differences in the results between the differently sized CivaSheets were not significant. At 0.5 mm, 87% of the target volume was within the therapeutic dose range. Dose hotspots on the CivaSheet forward surfaces were directly above the disks. However, dose hotspots on the rear-facing surfaces were positioned between the disks. Doses in contact with the front surface were similar to those observed for currently available brachytherapy sources. Maximum doses that occurred on the rear surface were approximately 55 times lower than the dose on the front surface. Conclusion: Monte Carlo calculations validated the directional capabilities and advantageous dosimetry of the new Pd-103 brachytherapy device. It appears feasible to re-size the CivaSheet in the operating room with an acceptable variation in prescription dose. Research was supported by CivaTech Oncology, Inc.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Measurements of normalized differential cross sections for t t ¯ production in p p collisions at ( s ) = 7 TeV using the ATLAS detector

We present measurements of normalized differential cross sections for top-quark pair production as a function of the top-quark transverse momentum, and of the mass, transverse momentum, and rapidity of the $t\bar{t}$ system, in proton–proton collisions at a center-of-mass energy of √ s=7 TeV. The data set corresponds to an integrated luminosity of 4.6 fb ₋1 , recorded in 2011 with the ATLAS detector at the CERN Large Hadron Collider. Events are selected in the lepton + jets channel, requiring exactly one lepton and at least four jets with at least one of the jets tagged as originating from a b-quark. The measured spectra are corrected for detector efficiency and resolution effects and are compared to several Monte Carlo simulations and theory calculations. The results are in fair agreement with the predictions in a wide kinematic range. Nevertheless, data distributions are softer than predicted for higher values of the mass of the $t\bar{t}$ system and of the top-quark transverse momentum. Lastly, the measurements can also discriminate among different sets of parton distribution functions.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

The groomed and ungroomed jet mass distribution for inclusive jet production at the LHC

We study jet mass distributions measured in the single inclusive jet production in proton-proton collisions pp → jet+X at the LHC. We consider both standard ungroomed jets as well as soft drop groomed jets. Within the Soft Collinear Effective Theory (SCET), we establish QCD factorization theorems for both cases and we study their relation. The developed framework allows for the joint resummation of several classes of logarithmic corrections to all orders in the strong coupling constant. For the ungroomed case, we resum logarithms in the jet radius parameter and in the small jet mass. For the groomed case, we resum in addition the logarithms in the soft threshold parameter z cut which is introduced by the soft drop grooming algorithm. In this way, we are able to reliably determine the absolute normalization of the groomed jet mass distribution in proton-proton collisions. All logarithmic corrections are resummed to the next-to-leading logarithmic accuracy. We present numerical results and compare with the available data from the LHC. For both the groomed and ungroomed jet mass distributions we find very good agreement after including non-perturbative corrections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Meteoric fluid infiltration in crustal-scale normal fault systems as indicated by δ 18 O and δ 2 H geochemistry and 40 Ar/ 39 Ar dating of neoformed clays in brittle fault rocks

Both the sources and pathways of fluid circulation are key factors to understanding the evolution of low-angle normal fault (LANF) systems and the distribution of mineral deposits in the upper crust. In recent years, several reports have shown the presence of meteoric waters in mylonitic LANF systems at mid-crustal conditions. However, a mechanism for meteoric water infiltration to these mid-crustal depths is not well understood. Here we report paired δ 18 O and δ 2 H isotopic values from dated, neoformed clays in fault gouge in major detachments of the southwest United States. Furthermore, these isotopic values demonstrate that brittle fault rocks formed from exchange with pristine to weakly evolved meteoric waters at multiple depths along the detachment. 40 Ar/ 39 Ar dating of these same neoformed clays constrains the Pliocene ages of fault-gouge formation in the Death Valley area. The infiltration of ancient meteoric fluids to multiple depths in LANFs indicates that crustal-scale normal fault systems are highly permeable on geologic timescales and that they are conduits for efficient, coupled flow of surface fluids to depths of the brittle-plastic transition.

58 GEOSCIENCES↗
DOE OSTI2016

Therapeutic analysis of high-dose-rate {sup 192}Ir vaginal cuff brachytherapy for endometrial cancer using a cylindrical target volume model and varied cancer cell distributions

Purpose: To evaluate high-dose-rate (HDR) vaginal cuff brachytherapy (VCBT) in the treatment of endometrial cancer in a cylindrical target volume with either a varied or a constant cancer cell distributions using the linear quadratic (LQ) model. Methods: A Monte Carlo (MC) technique was used to calculate the 3D dose distribution of HDR VCBT over a variety of cylinder diameters and treatment lengths. A treatment planning system (TPS) was used to make plans for the various cylinder diameters, treatment lengths, and prescriptions using the clinical protocol. The dwell times obtained from the TPS were fed into MC. The LQ model was used to evaluate the therapeutic outcome of two brachytherapy regimens prescribed either at 0.5 cm depth (5.5 Gy × 4 fractions) or at the vaginal mucosal surface (8.8 Gy × 4 fractions) for the treatment of endometrial cancer. An experimentally determined endometrial cancer cell distribution, which showed a varied and resembled a half-Gaussian distribution, was used in radiobiology modeling. The equivalent uniform dose (EUD) to cancer cells was calculated for each treatment scenario. The therapeutic ratio (TR) was defined by comparing VCBT with a uniform dose radiotherapy plan in term of normal cell survival at the same level of cancer cell killing. Calculations of clinical impact were run twice assuming two different types of cancer cell density distributions in the cylindrical target volume: (1) a half-Gaussian or (2) a uniform distribution. Results: EUDs were weakly dependent on cylinder size, treatment length, and the prescription depth, but strongly dependent on the cancer cell distribution. TRs were strongly dependent on the cylinder size, treatment length, types of the cancer cell distributions, and the sensitivity of normal tissue. With a half-Gaussian distribution of cancer cells which populated at the vaginal mucosa the most, the EUDs were between 6.9 Gy × 4 and 7.8 Gy × 4, the TRs were in the range from (5.0){sup 4} to (13.4){sup 4} for the radiosensitive normal tissue depending on the cylinder size, treatment lengths, prescription depth, and dose as well. However, for a uniform cancer cell distribution, the EUDs were between 6.3 Gy × 4 and 7.1 Gy × 4, and the TRs were found to be between (1.4){sup 4} and (1.7){sup 4}. For the uniformly interspersed cancer and radio-resistant normal cells, the TRs were less than 1. The two VCBT prescription regimens were found to be equivalent in terms of EUDs and TRs. Conclusions: HDR VCBT strongly favors cylindrical target volume with the cancer cell distribution following its dosimetric trend. Assuming a half-Gaussian distribution of cancer cells, the HDR VCBT provides a considerable radiobiological advantage over the external beam radiotherapy (EBRT) in terms of sparing more normal tissues while maintaining the same level of cancer cell killing. But for the uniform cancer cell distribution and radio-resistant normal tissue, the radiobiology outcome of the HDR VCBT does not show an advantage over the EBRT. This study strongly suggests that radiation therapy design should consider the cancer cell distribution inside the target volume in addition to the shape of target.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2013

Stringent constraints on the dark matter annihilation cross section from the region of the Galactic Center

For any realistic halo profile, the Galactic Center is predicted to be the brightest source of gamma-rays from dark matter annihilations. Due in large part to uncertainties associated with the dark matter distribution and astrophysical backgrounds, however, the most commonly applied constraints on the dark matter annihilation cross section have been derived from other regions, such as dwarf spheroidal galaxies. In this article, we study Fermi Gamma-Ray Space Telescope data from the direction of the inner Galaxy and derive stringent upper limits on the dark matter's annihilation cross section. Even for the very conservative case of a dark matter distribution with a significant (~kpc) constant-density core, normalized to the minimum density needed to accommodate rotation curve and microlensing measurements, we find that the Galactic Center constraint is approximately as stringent as those derived from dwarf galaxies (which were derived under the assumption of an NFW distribution). For NFW or Einasto profiles (again, normalized to the minimum allowed density), the Galactic Center constraints are typically stronger than those from dwarfs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Stochastic Optimization and Uncertainty Quantification of Natrium-based Nuclear-Renewable Energy Systems for Flexible Power Applications in Deregulated Markets

Rapid integration of variable renewable energy sources (VRES) has made modeling and stochastic optimization of hybrid energy systems crucial for studying their long-term performance and viability. However, most studies have focused on just historical data, which may be unreliable for capturing short-term fluctuations, rare events, and long-term patterns of energy demand, price, and the variability of renewable energy sources. For this study, optimal synthetic time series models were developed using Wasserstein distance. The models were validated by comparing the key statistical measures against those of the historical data. They were then used to optimize the integrated Natrium-style advanced energy systems and their long-term (30 years) economics. The stochastic model performs bi-level optimization to find the optimal sizes for the balance of plant and thermal energy storage, while also optimizing energy dispatch to achieve the maximum net present value. In studies of two deregulated markets (California ISO and the Electric Reliability Council of Texas), the integrated Natrium-style system performed better in CAISO than in ERCOT, given higher and more consistent electricity prices during peak-demand periods. The potentially enlarged cost associated with the variable operation and maintenance of the TES system also plays a significant role in driving the system sizing, thus its impacts on the system are investigated in detail through comparison against a baseline case. The study also finds that the bi-level optimization results based on stochastic gradient descent closely match the grid search results. The uncertainty quantification of the stochastic signals provides further NPV-related insights and probability distributions for the case studies. The normal standard error of the mean of NPV for the case with and without TES VOM for CAISO were found to be 7.73M (plus-minus sign) 1.09M USD and 104.99M (plus-minus sign) 1.25M USD, respectively based on a 95% confidence. Given the relatively small NPV variance based on 150 samples, the analysis affords the most robust possible prediction of the techno-economic performance of the integrated Natrium-style energy systems.

25 ENERGY STORAGE↗
DOE OSTI2014

The rigorous stochastic matrix multiplication scheme for the calculations of reduced equilibrium density matrices of open multilevel quantum systems

Understanding the roles of the temporary and spatial structures of quantum functional noise in open multilevel quantum molecular systems attracts a lot of theoretical interests. I want to establish a rigorous and general framework for functional quantum noises from the constructive and computational perspectives, i.e., how to generate the random trajectories to reproduce the kernel and path ordering of the influence functional with effective Monte Carlo methods for arbitrary spectral densities. This construction approach aims to unify the existing stochastic models to rigorously describe the temporary and spatial structure of Gaussian quantum noises. In this paper, I review the Euclidean imaginary time influence functional and propose the stochastic matrix multiplication scheme to calculate reduced equilibrium density matrices (REDM). In addition, I review and discuss the Feynman-Vernon influence functional according to the Gaussian quadratic integral, particularly its imaginary part which is critical to the rigorous description of the quantum detailed balance. As a result, I establish the conditions under which the influence functional can be interpreted as the average of exponential functional operator over real-valued Gaussian processes for open multilevel quantum systems. I also show the difference between the local and nonlocal phonons within this framework. With the stochastic matrix multiplication scheme, I compare the normalized REDM with the Boltzmann equilibrium distribution for open multilevel quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Line spectrum and ion temperature measurements from tungsten ions at low ionization stages in large helical device based on vacuum ultraviolet spectroscopy in wavelength range of 500–2200 Å

Vacuum ultraviolet spectra of emissions released from tungsten ions at lower ionization stages were measured in the Large Helical Device (LHD) in the wavelength range of 500–2200 Å using a 3 m normal incidence spectrometer. Tungsten ions were distributed in the LHD plasma by injecting a pellet consisting of a small piece of tungsten metal and polyethylene tube. Many lines having different wavelengths from intrinsic impurity ions were observed just after the tungsten pellet injection. Doppler broadening of a tungsten candidate line was successfully measured and the ion temperature was obtained.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Warm dark matter via ultra-violet freeze-in: reheating temperature and non-thermal distribution for fermionic Higgs portal dark matter

Warm dark matter (WDM) of order keV mass may be able to resolve the disagreement between structure formation in cold dark matter simulations and observations. The detailed properties of WDM will depend upon its energy distribution, in particular how it deviates from the thermal distribution usually assumed in WDM simulations. Here we focus on WDM production via the Ultra-Violet (UV) freeze-in mechanism, for the case of fermionic Higgs portal dark matter ψ produced via the portal interaction ψ-barψH{sup †}H/Λ. We introduce a new method to simplify the computation of the non-thermal energy distribution of dark matter from freeze-in. We show that the non-thermal energy distribution from UV freeze-in is hotter than the corresponding thermal distribution and has the form of a Bose-Einstein distribution with a non-thermal normalization. The resulting range of dark matter fermion mass consistent with observations is 5–7 keV. The reheating temperature must satisfy T{sub R}≳120 GeV in order to account for the observed dark matter density when m{sub ψ}≈5 keV, where the lower bound on T{sub R} corresponds to the limit where the fermion mass is entirely due to electroweak symmetry breaking via the portal interaction. The corresponding bound on the interaction scale is Λ≳6.0×10{sup 9} GeV.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Coupled fission fragment angular momenta

Here, nuclear fission produces fragments whose spins are coupled to the relative angular motion via angular momentum conservation. It is shown how ensembles of such spins can readily be obtained by either direct microcanonical sampling or by sampling of the associated normal modes of rotation. The resulting distribution of the spin-spin opening angle is illustrated in various three- and two-dimensional scenarios and it is demonstrated how recent mutually conflicting model calculations can be well reproduced with different assumptions about the scission geometry.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

N-[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N′-pyridin-2-ylmethylene-chloro-acetic acid hydrazide: Synthesis and configurational assignment based on X-ray, {sup 1}H, and {sup 13}C NMR and theoretical calculations

In this study, quantum chemical calculations based on the density functional theory have been carried out to examine the effects of N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-N′-pyridin-2-ylmethylene- chloro-acetic acid hydrazide. The calculated values are compared with the experimental data available for these molecules as a mean of validation of our proposed chemistry model. Aided by normal coordinate analysis and potential energy distributions, a confident vibrational assignment of all fundamentals is proposed herein. Additional support is given by {sup 1}H and {sup 13}C NMR spectra recorded with the sample dissolved in CDCl{sub 3} and by predicted chemical shifts at the B3LYP/6-31G(d)/6-311G+(d) levels obtained using the gauge-invariant atomic orbital method. The calculated HOMO and LUMO energies also confirm that the charge transfer occurs within the molecule. Thiazole-based compounds are potential storehouse for exploiting CH···O and CH···N hydrogen bonding interactions for molecular self-assembly.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗