Ground state solutions for diffusion system with superlinear nonlinearity
Zhiming Luo
2015-03-01
where $z=(u,v\\colon\\mathbb{R}\\times\\mathbb{R}^{N}\\rightarrow\\mathbb{R}^{2}$, $b\\in C^{1}(\\mathbb{R}\\times\\mathbb{R}^{N}, \\mathbb{R}^{N}$ and $V(x\\in C(\\mathbb{R}^{N},\\mathbb{R}$. Under suitable assumptions on the nonlinearity, we establish the existence of ground state solutions by the generalized Nehari manifold method developed recently by Szulkin and Weth.
Molayem, M.; Tayebi-Rad, Gh.; Esmaeli, L.; Namiranian, A.; Fouladvand, M. E.; Neek-Amal, M.
2006-01-01
Using the diffusion quantum monte Carlo method, the ground state energy of an Hydrogen atom confined in a carbon nano tube and a C60 molecule is calculated. For Hydrogen atom confined in small diameter tubes, the ground state energy shows significant deviation from a free Hydrogen atom, while with increasing the diameter this deviation tends to zero.
Electron pumping of the ground state of 21Ne. Transfers and multiple diffusion processes
Stoeckel, F.; Lombardi, M.
1978-01-01
The electron-pumping process of the ground state of 21 Ne has been studied. It is demonstrated how in a neon cell at a pressure of 10 -4 to 10 -2 torr, a high frequency discharge can create a nuclear spin alignment in the fundamental level (I=3/2) when the excited levels are themselves aligned. The nuclear alignment is observed by monitoring the change of the linear polarization of several optical transitions during the magnetic resonance of the fundamental level. Various transfers of the alignments are investigated and a detailed study of the influence of the multiple diffusion is carried out. The multiple diffusion produces a depolarization and a relaxation of the nuclear spin. A theoretical calculation has been made for a two-level system with a J=1 radiative level and a J=0 ground state. Experimentally a relaxation time of the nuclear alignment varying from 37 ms to 240 ms is observed when the neon pressure decreases from 10 -2 to 10 -4 torr [fr
Measurements of the diffusion and reflection coefficients of Cd(1S0) in noble gases
Rudecki, P.; Domyslawska, J.
2003-01-01
A new method of simultaneous determining of the diffusion coefficient and the reflection coefficient of atoms from the reservoir walls is presented. The diffusion coefficient of cadmium atoms in the ground state in buffer noble gas atoms such as Ne, Ar, Kr and Xe and reflection coefficient of Cd atoms from the quartz cell wall in the temperature range 350-550 K were determined. Experimental values diffusion coefficient are compared with theoretical ones calculated from a available potentials. (author)
Mid infrared upconversion spectroscopy using diffuse reflectance
Sanders, Nicolai Højer; Kehlet, Louis M.; Dam, Jeppe Seidelin
2014-01-01
specifically that upconversion methods can be deployed using a diffuse reflectance setup where the test sample is irradiated by a thermal light source, i.e. a globar. The diffuse reflectance geometry is particularly well suited when a transmission setup cannot be used. This situation may happen for highly...
Friedrich, Manuel; Stefanelli, Ulisse
2018-06-01
Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state deformations of the hexagonal lattice with respect to configurational energies including two- and three-body terms. As a consequence, we prove that all ground-state deformations are either periodic in one direction, as in the case of ripples, or rolled up, as in the case of nanotubes.
Negele, J.W.
1975-01-01
The nuclear ground state is surveyed theoretically, and specific suggestions are given on how to critically test the theory experimentally. Detailed results on 208 Pb are discussed, isolating several features of the charge density distributions. Analyses of 208 Pb electron scattering and muonic data are also considered. 14 figures
Singlet Ground State Magnetism:
Loidl, A.; Knorr, K.; Kjems, Jørgen
1979-01-01
The magneticGamma 1 –Gamma 4 exciton of the singlet ground state system TbP has been studied by inelastic neutron scattering above the antiferromagnetic ordering temperature. Considerable dispersion and a pronounced splitting was found in the [100] and [110] directions. Both the band width...
Wei, Jie; Li, Xiao-Ping; Sessler, A.M.
1993-01-01
In order to employ Molecular Dynamics method, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations has been performed to obtain the equilibrium structure. The effects of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time-dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Rahman and Schiffer, depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing
Wei, Jie; Li, Xiao-Ping
1993-01-01
In order to employ molecular dynamics (MD) methods, commonly used in condensed matter physics, we have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. We include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations using MD methods has been performed to obtain the equilibrium crystalline beam structure. The effect of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Schiffer et al. depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing
Wei, J.; Li, X.P.
1993-01-01
In order to employ the Molecular Dynamics method, commonly used in condensed matter physics, the authors have derived the equations of motion for a beam of charged particles in the rotating rest frame of the reference particle. They include in the formalism that the particles are confined by the guiding and focusing magnetic fields, and that they are confined in a conducting vacuum pipe while interacting with each other via a Coulomb force. Numerical simulations has been performed to obtain the equilibrium structure. The effects of the shearing force, centrifugal force, and azimuthal variation of the focusing strength are investigated. It is found that a constant gradient storage ring can not give a crystalline beam, but that an alternating-gradient (AG) structure can. In such a machine the ground state is, except for one-dimensional (1-D) crystals, time-dependent. The ground state is a zero entropy state, despite the time-dependent, periodic variation of the focusing force. The nature of the ground state, similar to that found by Rahman and Schiffer, depends upon the density and the relative focusing strengths in the transverse directions. At low density, the crystal is 1-D. As the density increases, it transforms into various kinds of 2-D and 3-D crystals. If the energy of the beam is higher than the transition energy of the machine, the crystalline structure can not be formed for lack of radial focusing
Deterioration of reflecting coatings by intermetallic diffusion.
Hunter, W R; Mikes, T L; Hass, G
1972-07-01
Gold diffraction gratings overcoated with Al + MgF(2) to increase their efficiency in the vacuum ultraviolet suffered a severe loss in efficiency within six months to a year after coating; for example, from 50% to 2% at lambda1216 A. The cause of this loss was assumed to be interdiffusion of Au and Al; therefore, a more complete study of Au-Al film combinations was performed. The coatings were aged at room and elevated temperatures. Reflectance measurements were made in the visible and vacuum ultraviolet spectral regions. For wavelengths longer than lambda900 A, the measurements show very little change until the diffusion boundary reaches the penetration depth of the radiation. If Al is the first surface layer, however, reflectance measurements at lambda584 A permit measuring the progress of the diffusion boundary toward the Al surface because of the low absorptance of Al at this wavelength. Interdiffusion can be effectively eliminated by the use of thin dielectric layers uch as SiO and the natural oxide of Al. Such protected coatings have been exposed for one week at a temperature of 170 degrees C with no visible sign of diffusion, whereas a similar coating without the barrier layer would become useless in less than 1 h. Some preliminary studies have been made with Pt-Al film combinations.
Discriminating Yogurt Microstructure Using Diffuse Reflectance Images
Skytte, Jacob Lercke; Møller, Flemming; Abildgaard, Otto Højager Attermann
2015-01-01
The protein microstructure of many dairy products is of great importance for the consumers’ experience when eating the product. However, studies concerning discrimination between protein microstructures are limited. This paper presents preliminary results for discriminating different yogurt...... microstructures using hyperspectral (500-900nm) diffuse reflectance images (DRIs) – a technique potentially well suited for inline process control. Comparisons are made to quantified measures of the yogurt microstructure observed through confocal scanning laser microscopy (CSLM). The output signal from both...... modalities is evaluated on a 24 factorial design covering four common production parameters, which significantly change the chemistry and the microstructure of the yogurt. It is found that the DRIs can be as discriminative as the CSLM images in certain cases, however the performance is highly governed...
Diffuse and goniochromatic reflectance of translucent materials
Chirdon, William M.
Although the mechanical stability of dental restorations remains a priority, research is currently being pursued to improve the esthetics of restorations. This includes the technology of color matching and the general understanding of the appearance of natural teeth. Before the appearance of natural teeth can be mimicked, it must first be reduced to quantifiable parameters. Teeth and dental restorations typically have their appearance defined by their three-dimensional color, which then becomes the basis for appearance matching. However, standard color measurements cannot account for differences in translucency between materials, while a human observer readily can. Furthermore, teeth are translucent, multi-layered, biological composites that have aligned microstructures. These translucent layers and aligned microstructure make the color dependant upon the observation angle---a property known as goniochromism. This research shows how translucent materials exhibit significant goniochromatic behaviors. Since the translucency typically results in goniochromatic behavior, goniochromatic behavior is thought to be how translucency is perceived, and consequently, how color matching in translucent materials can potentially fail to match the appearance. To better understand the causes of goniochromism, fiber filler alignment, layering, and specularly reflecting backings were investigated as mechanisms of goniochromism. These same three mechanisms are also likely to affect the diffuse reflectance of translucent materials, which were also quantitatively studied. Another particularly odd property of human enamel is its ability to produce multiple-slit, Fraunhofer diffraction patterns, which this work reproduced using aligned, E-glass-fiber composites.
Tailoring diffuse reflectance of inhomogeneous films containing microplatelets
Slovick, Brian A., E-mail: brian.slovick@sri.com; Baker, John M.; Flom, Zachary; Krishnamurthy, Srini [Applied Optics Laboratory, SRI International, Menlo Park, California 94025 (United States)
2015-10-05
We develop an analytical model for calculating the diffuse reflectance of inhomogeneous films containing aligned microplatelets with diameters much greater than the wavelength. The scattering parameters are derived by modeling the platelets as one-dimensional thin films, and the overall diffuse reflectance of the slab is calculated using the Kubelka-Munk model. Our model predicts that reflection minima and maxima arising from coherent interference within the platelets are preserved in the diffuse reflectance of the disordered slab. Experimental validation of the model is provided by reflectance measurements (0.3–15 μm) of a solid aerosol film of aligned hexagonal boron nitride platelets.
Characterization of Stationary Distributions of Reflected Diffusions
2014-01-01
operations research to finance and mathemat- ical physics , and their stationary distributions often serve to characterize or approximate important...REFERENCES [1] Atar , R., Budhiraja, A. and Dupuis, P. (2001). On positive recurrence of constrained diffusion processes. Ann. Probab., 29 No. 2, 979-1000
Noninvasive particle sizing using camera-based diffuse reflectance spectroscopy
Abildgaard, Otto Højager Attermann; Frisvad, Jeppe Revall; Falster, Viggo
2016-01-01
Diffuse reflectance measurements are useful for noninvasive inspection of optical properties such as reduced scattering and absorption coefficients. Spectroscopic analysis of these optical properties can be used for particle sizing. Systems based on optical fiber probes are commonly employed...
Bremmer, Rolf H; van Gemert, Martin J C; Faber, Dirk J; van Leeuwen, Ton G; Aalders, Maurice C G
2013-08-01
Diffuse reflectance spectra are used to determine the optical properties of biological samples. In medicine and forensic science, the turbid objects under study often possess large absorption and/or scattering properties. However, data analysis is frequently based on the diffusion approximation to the radiative transfer equation, implying that it is limited to tissues where the reduced scattering coefficient dominates over the absorption coefficient. Nevertheless, up to absorption coefficients of 20 mm-1 at reduced scattering coefficients of 1 and 11.5 mm-1, we observed excellent agreement (r2=0.994) between reflectance measurements of phantoms and the diffuse reflectance equation proposed by Zonios et al. [Appl. Opt.38, 6628-6637 (1999)], derived as an approximation to one of the diffusion dipole equations of Farrell et al. [Med. Phys.19, 879-888 (1992)]. However, two parameters were fitted to all phantom experiments, including strongly absorbing samples, implying that the reflectance equation differs from diffusion theory. Yet, the exact diffusion dipole approximation at high reduced scattering and absorption also showed agreement with the phantom measurements. The mathematical structure of the diffuse reflectance relation used, derived by Zonios et al. [Appl. Opt.38, 6628-6637 (1999)], explains this observation. In conclusion, diffuse reflectance relations derived as an approximation to the diffusion dipole theory of Farrell et al. can analyze reflectance ratios accurately, even for much larger absorption than reduced scattering coefficients. This allows calibration of fiber-probe set-ups so that the object's diffuse reflectance can be related to its absorption even when large. These findings will greatly expand the application of diffuse reflection spectroscopy. In medicine, it may allow the use of blue/green wavelengths and measurements on whole blood, and in forensic science, it may allow inclusion of objects such as blood stains and cloth at crime
Bremmer, Rolf H.; van Gemert, Martin J. C.; Faber, Dirk J.; van Leeuwen, Ton G.; Aalders, Maurice C. G.
2013-01-01
Diffuse reflectance spectra are used to determine the optical properties of biological samples. In medicine and forensic science, the turbid objects under study often possess large absorption and/or scattering properties. However, data analysis is frequently based on the diffusion approximation to
A simple polarized-based diffused reflectance colour imaging system
A simple polarized-based diffuse reflectance imaging system has been developed. The system is designed for both in vivo and in vitro imaging of agricultural specimen in the visible region. The system uses a commercial web camera and a halogen lamp that makes it relatively simple and less expensive for diagnostic ...
Ground states of quantum spin systems
Bratteli, Ola; Kishimoto, Akitaka; Robinson, D.W.
1978-07-01
The authors prove that ground states of quantum spin systems are characterized by a principle of minimum local energy and that translationally invariant ground states are characterized by the principle of minimum energy per unit volume
Reflectance diffuse optical tomography. Its application to human brain mapping
Ueda, Yukio; Yamanaka, Takeshi; Yamashita, Daisuke; Suzuki, Toshihiko; Ohmae, Etsuko; Oda, Motoki; Yamashita, Yutaka
2005-01-01
We report the successful application of reflectance diffuse optical tomography (DOT) using near-infrared light with the new reconstruction algorithm that we developed to the observation of regional hemodynamic changes in the brain under specific mental tasks. Our results reveal the heterogeneous distribution of oxyhemoglobin and deoxyhemoglobin in the brain, showing complementary images of oxyhemoglobin and deoxyhemoglobin changes in certain regions. We conclude that our reflectance DOT has practical potential for human brain mapping, as well as in the diagnostic imaging of brain diseases. (author)
Ferrero, Alejandro; Rabal, Ana María; Campos, Joaquín; Pons, Alicia; Hernanz, María Luisa
2012-12-20
A study on the variation of the spectral bidirectional reflectance distribution function (BRDF) of four diffuse reflectance standards (matte ceramic, BaSO(4), Spectralon, and white Russian opal glass) is accomplished through this work. Spectral BRDF measurements were carried out and, using principal components analysis, its spectral and geometrical variation respect to a reference geometry was assessed from the experimental data. Several descriptors were defined in order to compare the spectral BRDF variation of the four materials.
System for tissue characterization using synchronous detection of diffuse reflectance
Morales Lopez, Orestes M.; Stolik Isakina, Suren; La Rosa Vazquez, Jose Manuel de; Valor Reed, Alma
2016-01-01
The development of a system for the characterization of tissues optical properties in-vivo by synchronous detection of diffuse reflectance is presented. The system comprises an exploring probe with a linear spatial arrangement of optical fibers coupled to six lasers of 650 nm wavelength and a photodiode. The system also includes a preamplifier circuit for the photodiode, a driver for the amplitude modulation of the light signal of the lasers with optical power monitoring, a digital phase splitter for reference signal generation, an amplifying circuit with digitally switch able gain, a double phase demodulation circuit, an Arduino, and a control interface developed in LabVIEW. (Author)
Autofluorescence and diffuse reflectance patterns in cervical spectroscopy
Marin, Nena Maribel
Fluorescence and diffuse reflectance spectroscopy are two new optical technologies, which have shown promise to aid in the real time, non-invasive identification of cancers and precancers. Spectral patterns carry a fingerprint of scattering, absorption and fluorescence properties in tissue. Scattering, absorption and fluorescence in tissue are directly affected by biological features that are diagnostically significant, such as nuclear size, micro-vessel density, volume fraction of collagen fibers, tissue oxygenation and cell metabolism. Thus, analysis of spectral patterns can unlock a wealth of information directly related with the onset and progression of disease. Data from a Phase II clinical trial to assess the technical efficacy of fluorescence and diffuse reflectance spectroscopy acquired from 850 women at three clinical locations with two research grade optical devices is calibrated and analyzed. Tools to process and standardize spectra so that data from multiple spectrometers can be combined and analyzed are presented. Methodologies for calibration and quality assurance of optical systems are established to simplify design issues and ensure validity of data for future clinical trials. Empirically based algorithms, using multivariate statistical approaches are applied to spectra and evaluated as a clinical diagnostic tool. Physically based algorithms, using mathematical models of light propagation in tissue are presented. The presented mathematical model combines a diffusion theory in P3 approximation reflectance model and a 2-layer fluorescence model using exponential attenuation and diffusion theory. The resulting adjoint fluorescence and reflectance model extracts twelve optical properties characterizing fluorescence efficiency of cervical epithelium and stroma fluorophores, stromal hemoglobin and collagen absorption, oxygen saturation, and stromal scattering strength and shape. Validations with Monte Carlo simulations show that adjoint model extracted
Diffuse reflectance FTIR of stains on grit blasted metals
Powell, G.L.; Hallman, R.L. Jr.; Cox, R.L. [Oak Ridge Centers for Manufacturing Technologies, TN (United States)
1997-08-09
Diffuse reflectance mid-infrared Fourier transform (DRIFT) spectroscopy has been applied to the detection of oil contamination on grit-blasted metals. The object of this application is to detect and discriminate between silicone and hydrocarbon oil contamination at levels approaching 10 mg/m{sup 2}. A portable FTIR spectrometer with dedicated diffuse reflectance optics was developed for this purpose. Using translation devices positioned by instructions from the spectrometer operating system, images of macroscopic substrates were produced with millimeter spatial resolution. The pixels that comprise an image are each a full mid-infrared spectrum with excellent signal-to-noise, each determined as individual files and uniquely saved to disc. Reduced spectra amplitudes, based on peak height, area, or other chemometric techniques, mapped as a function of the spatial coordinates of the pixel are used to display the image. This paper demonstrates the application of the technique to the analysis of stains on grit-blasted metals, including the calibration of the method, the inspection of substrates, and the migration of oil contamination.
Analytical model of diffuse reflectance spectrum of skin tissue
Lisenko, S A; Kugeiko, M M; Firago, V A [Belarusian State University, Minsk (Belarus); Sobchuk, A N [B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk (Belarus)
2014-01-31
We have derived simple analytical expressions that enable highly accurate calculation of diffusely reflected light signals of skin in the spectral range from 450 to 800 nm at a distance from the region of delivery of exciting radiation. The expressions, taking into account the dependence of the detected signals on the refractive index, transport scattering coefficient, absorption coefficient and anisotropy factor of the medium, have been obtained in the approximation of a two-layer medium model (epidermis and dermis) for the same parameters of light scattering but different absorption coefficients of layers. Numerical experiments on the retrieval of the skin biophysical parameters from the diffuse reflectance spectra simulated by the Monte Carlo method show that commercially available fibre-optic spectrophotometers with a fixed distance between the radiation source and detector can reliably determine the concentration of bilirubin, oxy- and deoxyhaemoglobin in the dermis tissues and the tissue structure parameter characterising the size of its effective scatterers. We present the examples of quantitative analysis of the experimental data, confirming the correctness of estimates of biophysical parameters of skin using the obtained analytical expressions. (biophotonics)
Assessing human skin with diffuse reflectance spectroscopy and colorimetry
Seo, InSeok; Liu, Yang; Bargo, Paulo R.; Kollias, Nikiforos
2012-02-01
Colorimetry has been used as an objective measure of perceived skin color by human eye to document and score physiological responses of the skin from external insults. CIE color space values (L*, a* and b*) are the most commonly used parameters to correlate visually perceived color attributes such as L* for pigment, a* for erythema, and b* for sallowness of the skin. In this study, we investigated the relation of Lab color scale to the amount of major skin chromophores (oxy-, deoxyhemoglobin and melanin) calculated from diffuse reflectance spectroscopy. Thirty two healthy human subjects with ages from 20 to 70 years old, skin types I-VI, were recruited for the study. DRS and colorimetry measurements were taken from the left and right cheeks, and on the right upper inner arm. The melanin content calculated from 630-700 nm range of DRS measurements was shown to correlate with the lightness of skin (L*) for most skin types. For subjects with medium-to-light complexion, melanin measured at the blue part spectrum and hemoglobin interfered on the relation of lightness of the skin color to the melanin content. The sallowness of the skin that is quantified by the melanin contribution at the blue part spectrum of DRS was found to be related to b* scale. This study demonstrates the importance of documenting skin color by assessing individual skin chromophores with diffuse reflectance spectroscopy, in comparison to colorimetry assessment.
Diffuse reflectance imaging: a tool for guided biopsy
Jayanthi, Jayaraj L.; Subhash, Narayanan; Manju, Stephen; Nisha, Unni G.; Beena, Valappil T.
2012-01-01
Accurate diagnosis of premalignant or malignant oral lesions depends on the quality of the biopsy, adequate clinical information and correct interpretation of the biopsy results. The major clinical challenge is to precisely locate the biopsy site in a clinically suspicious lesion. Dips due to oxygenated hemoglobin absorption have been noticed at 545 and 575 nm in the diffusely reflected white light spectra of oral mucosa and the intensity ratio R545/R575 has been found suited for early detection of oral pre-cancers. A multi-spectral diffuse reflectance (DR) imaging system has been developed consisting of an electron multiplying charge coupled device (EMCCD) camera and a liquid crystal tunable filter for guiding the clinician to an optimal biopsy site. Towards this DR images were recorded from 27 patients with potentially malignant lesions on their tongue (dorsal, lateral and ventral sides) and from 44 healthy controls at 545 and 575 nm with the DR imaging system. False colored ratio image R545/R575 of the lesion provides a visual discerning capability that helps in locating the most malignant site for biopsy. Histopathological report of guided biopsy showed that out of the 27 patients 16 were cancers, 9 pre-cancers and 2 lichen planus. In this clinical trial DR imaging has correctly guided 25 biopsy sites, yielding a sensitivity of 93% and a specificity of 98%, thereby establishing the potential of DR imaging as a tool for guided biopsy.
Adaptive weak approximation of reflected and stopped diffusions
Bayer, Christian
2010-01-01
We study the weak approximation problem of diffusions, which are reflected at a subset of the boundary of a domain and stopped at the remaining boundary. First, we derive an error representation for the projected Euler method of Costantini, Pacchiarotti and Sartoretto [Costantini et al., SIAM J. Appl. Math., 58(1):73-102, 1998], based on which we introduce two new algorithms. The first one uses a correction term from the representation in order to obtain a higher order of convergence, but the computation of the correction term is, in general, not feasible in dimensions d > 1. The second algorithm is adaptive in the sense of Moon, Szepessy, Tempone and Zouraris [Moon et al., Stoch. Anal. Appl., 23:511-558, 2005], using stochastic refinement of the time grid based on a computable error expansion derived from the representation. Regarding the stopped diffusion, it is based in the adaptive algorithm for purely stopped diffusions presented in Dzougoutov, Moon, von Schwerin, Szepessy and Tempone [Dzougoutov et al., Lect. Notes Comput. Sci. Eng., 44, 59-88, 2005]. We give numerical examples underlining the theoretical results. © de Gruyter 2010.
Ground state solutions for non-local fractional Schrodinger equations
Yang Pu
2015-08-01
Full Text Available In this article, we study a time-independent fractional Schrodinger equation with non-local (regional diffusion $$ (-\\Delta^{\\alpha}_{\\rho}u + V(xu = f(x,u \\quad \\text{in }\\mathbb{R}^{N}, $$ where $\\alpha \\in (0,1$, $N > 2\\alpha$. We establish the existence of a non-negative ground state solution by variational methods.
Monitoring structure development in milk acidification using diffuse reflectance profiles
Skytte, Jacob Lercke; Andersen, Ulf; Møller, Flemming
2012-01-01
are needed so that the production can be carried out consistently, regardless of day-to-day variations in the raw materials. Casein micelles aggregate during milk acidification, which leads to formation of a gel network. This change of structure is important for the development of a range of dairy products......, protein, and temperature in the acidification process is conducted. The purpose of the experiment is to investigate how the change of these parameters affects the diffuse reflectance properties as well as to demonstrate the relation between the optical parameters and structure formation in milk......The structure of dairy products is important for the consumer, and milk acidification plays a central role for structural development. To ensure the best possible consumer experience, it is important that a product’s structural properties are stable. Therefore process and quality control tools...
Degradation nonuniformity in the solar diffuser bidirectional reflectance distribution function.
Sun, Junqiang; Chu, Mike; Wang, Menghua
2016-08-01
The assumption of angular dependence stability of the solar diffuser (SD) throughout degradation is critical to the on-orbit calibration of the reflective solar bands (RSBs) in many satellite sensors. Recent evidence has pointed to the contrary, and in this work, we present a thorough investigative effort into the angular dependence of the SD degradation for the Visible Infrared Imaging Radiometer Suite (VIIRS) onboard the Suomi National Polar-orbiting Partnership (SNPP) satellite and for the twin Moderate-resolution Imaging Spectroradiometer (MODIS) onboard Terra and Aqua spacecrafts. One common key step in the RSB calibration is the use of the SD degradation performance measured by an accompanying solar diffuser stability monitor (SDSM) as a valid substitute for the SD degradation factor in the direction of the RSB view. If SD degradations between these two respective directions do not maintain the same relative relationship over time, then the unmitigated use of the SDSM-measured SD degradation factor in the RSB calibration calculation will generate bias, and consequently, long-term drift in derived science products. We exploit the available history of the on-orbit calibration events to examine the response of the SDSM and the RSB detectors to the incident illumination reflecting off SD versus solar declination angle and show that the angular dependency, particularly at short wavelengths, evolves with respect to time. The generalized and the decisive conclusion is that the bidirectional reflectance distribution function (BRDF) of the SD degrades nonuniformly with respect to both incident and outgoing directions. Thus, the SDSM-based measurements provide SD degradation factors that are biased relative to the RSB view direction with respect to the SD. The analysis also reveals additional interesting phenomena, for example, the sharp behavioral change in the evolving angular dependence observed in Terra MODIS and SNPP VIIRS. For SNPP VIIRS the mitigation for this
Search for the QCD ground state
Reuter, M.; Wetterich, C.
1994-05-01
Within the Euclidean effective action approach we propose criteria for the ground state of QCD. Despite a nonvanishing field strength the ground state should be invariant with respect to modified Poincare transformations consisting of a combination of translations and rotations with suitable gauge transformations. We have found candidate states for QCD with four or more colours. The formation of gluon condensates shows similarities with the Higgs phenomenon. (orig.)
Diffuse Reflectance Spectroscopy for Surface Measurement of Liver Pathology.
Nilsson, Jan H; Reistad, Nina; Brange, Hannes; Öberg, Carl-Fredrik; Sturesson, Christian
2017-01-01
Liver parenchymal injuries such as steatosis, steatohepatitis, fibrosis, and sinusoidal obstruction syndrome can lead to increased morbidity and liver failure after liver resection. Diffuse reflectance spectroscopy (DRS) is an optical measuring method that is fast, convenient, and established. DRS has previously been used on the liver with an invasive technique consisting of a needle that is inserted into the parenchyma. We developed a DRS system with a hand-held probe that is applied to the liver surface. In this study, we investigated the impact of the liver capsule on DRS measurements and whether liver surface measurements are representative of the whole liver. We also wanted to confirm that we could discriminate between tumor and liver parenchyma by DRS. The instrumentation setup consisted of a light source, a fiber-optic contact probe, and two spectrometers connected to a computer. Patients scheduled for liver resection due to hepatic malignancy were included, and DRS measurements were performed on the excised liver part with and without the liver capsule and alongside a newly cut surface. To estimate the scattering parameters and tissue chromophore volume fractions, including blood, bile, and fat, the measured diffuse reflectance spectra were applied to an analytical model. In total, 960 DRS spectra from the excised liver tissue of 18 patients were analyzed. All factors analyzed regarding tumor versus liver tissue were significantly different. When measuring through the capsule, the blood volume fraction was found to be 8.4 ± 3.5%, the lipid volume fraction was 9.9 ± 4.7%, and the bile volume fraction was 8.2 ± 4.6%. No differences could be found between surface measurements and cross-sectional measurements. In measurements with/without the liver capsule, the differences in volume fraction were 1.63% (0.75-2.77), -0.54% (-2.97 to 0.32), and -0.15% (-1.06 to 1.24) for blood, lipid, and bile, respectively. This study shows that it is possible to manage DRS
Szeberényi, Jozsef; Bradak-Hayashi, Balázs; Kiss, Klaudia; Kovács, József; Varga, György; Balázs, Réka; Szalai, Zoltán; Viczián, István
2016-04-01
The different varieties of loess (and intercalated paleosol layers) together constitute one of the most widespread terrestrial sediments, which was deposited, altered, and redeposited in the course of the changing climatic conditions of the Pleistocene. To reveal more information about Pleistocene climate cycles and/or environments the detailed lithostratigraphical subdivision and classification of the loess variations and paleosols are necessary. Beside the numerous method such as various field measurements, semi-quantitative tests and laboratory investigations, diffuse reflectance spectroscopy (DRS) is one of the well applied method on loess/paleosol sequences. Generally, DRS has been used to separate the detrital and pedogenic mineral component of the loess sections by the hematite/goethite ratio. DRS also has been applied as a joint method of various environmental magnetic investigations such as magnetic susceptibility- and isothermal remanent magnetization measurements. In our study the so-called "combined reflectance stratigraphy method" were developed. At First, complex mathematical method was applied to compare the results of the spectral reflectance measurements. One of the most preferred multivariate methods is cluster analysis. Its scope is to group and compare the loess variations and paleosol based on the similarity and common properties of their reflectance curves. In the Second, beside the basic subdivision of the profiles by the different reflectance curves of the layers, the most characteristic wavelength section of the reflectance curve was determined. This sections played the most important role during the classification of the different materials of the section. The reflectance value of individual samples, belonged to the characteristic wavelength were depicted in the function of depth and well correlated with other proxies like grain size distribution and magnetic susceptibility data. The results of the correlation showed the significance of
Probing skin interaction with hydrogen peroxide using diffuse reflectance spectroscopy
Zonios, George [Department of Materials Science and Engineering, University of Ioannina, 45110 Ioannina (Greece); Dimou, Aikaterini [Department of Materials Science and Engineering, University of Ioannina, 45110 Ioannina (Greece); Galaris, Dimitrios [Laboratory of Biological Chemistry, School of Medicine, University of Ioannina, 45110 Ioannina (Greece)
2008-01-07
Hydrogen peroxide is an important oxidizing agent in biological systems. In dermatology, it is frequently used as topical antiseptic, it has a haemostatic function, it can cause skin blanching, and it can facilitate skin tanning. In this work, we investigated skin interaction with hydrogen peroxide, non-invasively, using diffuse reflectance spectroscopy. We observed transient changes in the oxyhaemoglobin and deoxyhaemoglobin concentrations as a result of topical application of dilute H{sub 2}O{sub 2} solutions to the skin, with changes in deoxyhaemoglobin concentration being more pronounced. Furthermore, we did not observe any appreciable changes in melanin absorption properties as well as in the skin scattering properties. We also found no evidence for production of oxidized haemoglobin forms. Our observations are consistent with an at least partial decomposition of hydrogen peroxide within the stratum corneum and epidermis, with the resulting oxygen and/or remaining hydrogen peroxide inducing vasoconstriction to dermal blood vessels and increasing haemoglobin oxygen saturation. An assessment of the effects of topical application of hydrogen peroxide to the skin may serve as the basis for the development of non-invasive techniques to measure skin antioxidant capacity and also may shed light onto skin related disorders such as vitiligo.
Probing skin interaction with hydrogen peroxide using diffuse reflectance spectroscopy
Zonios, George; Dimou, Aikaterini; Galaris, Dimitrios
2008-01-01
Hydrogen peroxide is an important oxidizing agent in biological systems. In dermatology, it is frequently used as topical antiseptic, it has a haemostatic function, it can cause skin blanching, and it can facilitate skin tanning. In this work, we investigated skin interaction with hydrogen peroxide, non-invasively, using diffuse reflectance spectroscopy. We observed transient changes in the oxyhaemoglobin and deoxyhaemoglobin concentrations as a result of topical application of dilute H 2 O 2 solutions to the skin, with changes in deoxyhaemoglobin concentration being more pronounced. Furthermore, we did not observe any appreciable changes in melanin absorption properties as well as in the skin scattering properties. We also found no evidence for production of oxidized haemoglobin forms. Our observations are consistent with an at least partial decomposition of hydrogen peroxide within the stratum corneum and epidermis, with the resulting oxygen and/or remaining hydrogen peroxide inducing vasoconstriction to dermal blood vessels and increasing haemoglobin oxygen saturation. An assessment of the effects of topical application of hydrogen peroxide to the skin may serve as the basis for the development of non-invasive techniques to measure skin antioxidant capacity and also may shed light onto skin related disorders such as vitiligo
Discrimination of periodontal diseases using diffuse reflectance spectral intensity ratios
Chandra Sekhar, Prasanth; Betsy, Joseph; Presanthila, Janam; Subhash, Narayanan
2012-02-01
This clinical study was to demonstrate the applicability of diffuse reflectance (DR) intensity ratio R620/R575 in the quantification and discrimination of periodontitis and gingivitis from healthy gingiva. DR spectral measurements were carried out with white-light illumination from 70 healthy sites in 30 healthy volunteers, and 63 gingivitis- and 58 periodontitis-infected sites in 60 patients. Clinical parameters such as probing pocket depth, clinical attachment level, and gingival index were recorded in patient population. Diagnostic accuracies for discrimination of gingivitis and periodontitis from healthy gingiva were determined by comparison of spectral signatures with clinical parameters. Divergence of average DR spectral intensity ratio between control and test groups was studied using analysis of variance. The mean DR spectrum on normalization at 620 nm showed marked differences between healthy tissue, gingivitis, and periodontitis. Hemoglobin concentration and apparent SO2 (oxygen saturation) were also calculated for healthy, gingivitis, and periodontitis sites. DR spectral intensities at 545 and 575 nm showed a decreasing trend with progression of disease. Among the various DR intensity ratios studied, the R620/R575 ratio provided a sensitivity of 90% and specificity of 94% for discrimination of healthy tissues from gingivitis and a sensitivity of 91% and specificity of 100% for discrimination of gingivitis from periodontitis.
Intramyocardial oxygen transport by quantitative diffuse reflectance spectroscopy in calves
Lindbergh, Tobias; Larsson, Marcus; Szabó, Zoltán; Casimir-Ahn, Henrik; Strömberg, Tomas
2010-03-01
Intramyocardial oxygen transport was assessed during open-chest surgery in calves by diffuse reflectance spectroscopy using a small intramuscular fiber-optic probe. The sum of hemo- and myoglobin tissue fraction and oxygen saturation, the tissue fraction and oxidation of cytochrome aa3, and the tissue fraction of methemoglobin were estimated using a calibrated empirical light transport model. Increasing the oxygen content in the inhaled gas, 21%-50%-100%, in five calves (group A) gave an increasing oxygen saturation of 19+/-4%, 24+/-5%, and 28+/-8% (panimals increased with LVAD pump speed (p<0.001, ANOVA) and with oxygen content in inhaled gas (p<0.001, ANOVA). The cytochrome aa3 oxidation level was above 96% in both group A and group B calves, including the two cases involving cardiac arrest. In conclusion, the estimated tissue fractions and oxygenation/oxidation levels of the myocardial chromophores during respiratory and hemodynamic provocations were in agreement with previously presented results, demonstrating the potential of the method.
Antiferrodistortive phase transitions and ground state of PZT ceramics
Pandey, Dhananjai
2013-01-01
The ground state of the technologically important Pb(Zr x Ti (1-x) )O 3 , commonly known as PZT, ceramics is currently under intense debate. The phase diagram of this material shows a morphotropic phase boundary (MPB) for x∼0.52 at 300K, across which a composition induced structural phase transition occurs leading to maximization of the piezoelectric properties. In search for the true ground state of the PZT in the MPB region, Beatrix Noheda and coworkers first discovered a phase transition from tetragonal (space group P4mm) to an M A type monoclinic phase (space group Cm) at low temperatures for x=0.52. Soon afterwards, we discovered yet another low temperature phase transition for the same composition in which the M A type (Cm) monoclinic phase transforms to another monoclinic phase with Cc space group. We have shown that the Cm to Cc phase transition is an antiferrodistortive (AFD) transition involving tilting of oxygen octahedra leading to unit cell doubling and causing appearance of superlattice reflections which are observable in the electron and neutron diffraction patterns only and not in the XRD patterns, as a result of which Noheda and coworkers missed the Cc phase in their synchrotron XRD studies at low temperatures. Our findings were confirmed by leading groups using neutron, TEM, Raman and high pressure diffraction studies. The first principles calculations also confirmed that the true ground state of PZT in the MPB region has Cc space group. However, in the last couple of years, the Cc space group of the ground state has become controversial with an alternative proposal of R3c as the space group of the ground state phase which is proposed to coexist with the metastable Cm phase. In order to resolve this controversy, we recently revisited the issue using pure PZT and 6% Sr 2+ substituted PZT, the latter samples show larger tilt angle on account of the reduction in the average cationic radius at the Pb 2+ site. Using high wavelength neutrons and high
Diffuse Reflectance Spectroscopy for Total Carbon Analysis of Hawaiian Soils
McDowell, M. L.; Bruland, G. L.; Deenik, J. L.; Grunwald, S.; Uchida, R.
2010-12-01
Accurate assessment of total carbon (Ct) content is important for fertility and nutrient management of soils, as well as for carbon sequestration studies. The non-destructive analysis of soils by diffuse reflectance spectroscopy (DRS) is a potential supplement or alternative to the traditional time-consuming and costly combustion method of Ct analysis, especially in spatial or temporal studies where sample numbers are large. We investigate the use of the visible to near-infrared (VNIR) and mid-infrared (MIR) spectra of soils coupled with chemometric analysis to determine their Ct content. Our specific focus is on Hawaiian soils of agricultural importance. Though this technique has been introduced to the soil community, it has yet to be fully tested and used in practical applications for all soil types, and this is especially true for Hawaii. In short, DRS characterizes and differentiates materials based on the variation of the light reflected by a material at certain wavelengths. This spectrum is dependent on the material’s composition, structure, and physical state. Multivariate chemometric analysis unravels the information in a set of spectra that can help predict a property such as Ct. This study benefits from the remarkably diverse soils of Hawaii. Our sample set includes 216 soil samples from 145 pedons from the main Hawaiian Islands archived at the National Soil Survey Center in Lincoln, NE, along with more than 50 newly-collected samples from Kauai, Oahu, Molokai, and Maui. In total, over 90 series from 10 of the 12 soil orders are represented. The Ct values of these samples range from < 1% - 55%. We anticipate that the diverse nature of our sample set will ensure a model with applicability to a wide variety of soils, both in Hawaii and globally. We have measured the VNIR and MIR spectra of these samples and obtained their Ct values by dry combustion. Our initial analyses are conducted using only samples obtained from the Lincoln archive. In this
Cavity optomechanics -- beyond the ground state
Meystre, Pierre
2011-05-01
The coupling of coherent optical systems to micromechanical devices, combined with breakthroughs in nanofabrication and in ultracold science, has opened up the exciting new field of cavity optomechanics. Cooling of the vibrational motion of a broad range on oscillating cantilevers and mirrors near their ground state has been demonstrated, and the ground state of at least one such system has now been reached. Cavity optomechanics offers much promise in addressing fundamental physics questions and in applications such as the detection of feeble forces and fields, or the coherent control of AMO systems and of nanoscale electromechanical devices. However, these applications require taking cavity optomechanics ``beyond the ground state.'' This includes the generation and detection of squeezed and other non-classical states, the transfer of squeezing between electromagnetic fields and motional quadratures, and the development of measurement schemes for the characterization of nanomechanical structures. The talk will present recent ``beyond ground state'' developments in cavity optomechanics. We will show how the magnetic coupling between a mechanical membrane and a BEC - or between a mechanical tuning fork and a nanoscale cantilever - permits to control and monitor the center-of-mass position of the mechanical system, and will comment on the measurement back-action on the membrane motion. We will also discuss of state transfer between optical and microwave fields and micromechanical devices. Work done in collaboration with Dan Goldbaum, Greg Phelps, Keith Schwab, Swati Singh, Steve Steinke, Mehmet Tesgin, and Mukund Vengallatore and supported by ARO, DARPA, NSF, and ONR.
Thermodynamic Ground States of Complex Oxide Heterointerfaces
Gunkel, F.; Hoffmann-Eifert, S.; Heinen, R. A.
2017-01-01
The formation mechanism of 2-dimensional electron gases (2DEGs) at heterointerfaces between nominally insulating oxides is addressed with a thermodynamical approach. We provide a comprehensive analysis of the thermodynamic ground states of various 2DEG systems directly probed in high temperature...
Diffuse reflectance infrared Fourier-Transform spectra of selected organic compounds
Harmon, S.H.; Caton, J.E.
1982-05-01
Diffuse reflectance infrared spectra of a variety of different organic compounds have been determined. Profiles of the spectra along with the location and relative intensity of the principal bands have been included for each compound studied. In addition both diffuse reflectance and transmittance infrared spectra were obtained for the same samples, and the spectral results were compared. Although some minor variations are observed between a diffuse reflectance spectrum and the corresponding transmittance spectrum, the diffuse reflectance is quite useful and may be a superior technique for the study of many samples because it possesses an inherently higher signal-to-noise response, requires less sample preparation and allows a very wide range of samples (solids, liquids of low volatility, neat sample, or sample diluted in a reflecting medium) to be studied under very similar conditions.
Diffuse Reflectance Spectroscopy of Human Skin Using a Commercial Fiber Optic Spectrometer
Atencio, J. A. Delgado; Rodriguez, M. Cunill; Montiel, S. Vazquez y; Castro, Jorge; Rodriguez, A. Cornejo; Gutierrez, J. L.; Martinez, F.; Gutierrez, B.; Orozco, E.
2008-01-01
Diffuse reflectance spectroscopy is a reliable and easy to implement technique in human tissue characterization. In this work we evaluate the performance of the commercial USB4000 miniature fiber optic spectrometer in the in-vivo measurement of the diffuse reflectance spectra of different healthy skin sites and lesions in a population of 54 volunteers. Results show, that this spectrometer reproduces well the typical signatures of skin spectra over the 400-1000 nm region. Remarkable spectral differences exist between lesions and normal surrounding skin. A diffusion-based model was used to simulate reflectance spectra collected by the optical probe of the system
Trapping cold ground state argon atoms.
Edmunds, P D; Barker, P F
2014-10-31
We trap cold, ground state argon atoms in a deep optical dipole trap produced by a buildup cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of cotrapped metastable argon atoms and determine an elastic cross section. Using a type of parametric loss spectroscopy we also determine the polarizability of the metastable 4s[3/2](2) state to be (7.3±1.1)×10(-39) C m(2)/V. Finally, Penning and associative losses of metastable atoms in the absence of light assisted collisions, are determined to be (3.3±0.8)×10(-10) cm(3) s(-1).
Magnetic properties of singlet ground state systems
Diederix, K.M.
1979-01-01
Experiments are described determining the properties of a magnetic system consisting of a singlet ground state. Cu(NO 3 ) 2 .2 1/2H 2 O has been studied which is a system of S = 1/2 alternating antiferromagnetic Heisenberg chains. The static properties, spin lattice relaxation time and field-induced antiferromagnetically ordered state measurements are presented. Susceptibility and magnetic cooling measurements of other compounds are summarised. (Auth.)
Ground state searches in fcc intermetallics
Wolverton, C.; de Fontaine, D.; Ceder, G.; Dreysse, H.
1991-12-01
A cluster expansion is used to predict the fcc ground states, i.e., the stable phases at zero Kelvin as a function of composition, for alloy systems. The intermetallic structures are not assumed, but derived regorously by minimizing the configurational energy subject to linear constraints. This ground state search includes pair and multiplet interactions which spatially extend to fourth nearest neighbor. A large number of these concentration-independent interactions are computed by the method of direct configurational averaging using a linearized-muffin-tin orbital Hamiltonian cast into tight binding form (TB-LMTO). The interactions, derived without the use of any adjustable or experimentally obtained parameters, are compared to those calculated via the generalized perturbation method extention of the coherent potential approximation within the context of a KKR Hamiltonian (KKR-CPA-GPM). Agreement with the KKR-CPA-GPM results is quite excellent, as is the comparison of the ground state results with the fcc-based portions of the experimentally-determined phase diagrams under consideration
Severin, Gregory; Knutson, L. D.; Voytas, P. A.
2014-01-01
The ground state branch of the β decay of 66Ga is an allowed Fermi (0+ → 0+) transition with a relatively high f t value. The large f t and the isospin-forbidden nature of the transition indicates that the shape of the β spectrum of this branch may be sensitive to higher order contributions...... to the decay. Two previous measurements of the shape have revealed deviations from an allowed spectrum but disagree about whether the shape factor has a positive or negative slope. As a test of a new iron-free superconducting β spectrometer, we have measured the shape of the ground state branch of the 66Ga β...... spectrum above a positron energy of 1.9 MeV. The spectrum is consistent with an allowed shape, with the slope of the shape factor being zero to within ±3 × 10−3 per MeV. We have also determined the endpoint energy for the ground state branch to be 4.1535 ± 0.0003 (stat.) ±0.0007 (syst.) MeV, in good...
Evers, Daniel; Evers, D.J.; Nachabe, R.; Klomp, H.M.; van Sandick, J.W.; Wouters, M.W.; Lucassen, G.W.; Lucassen, Gerald; Hendriks, B.H.; Wesseling, J.; Ruers, Theo J.M.
2012-01-01
Background: A significant number of percutaneous intrathoracic biopsy procedures result in indeterminate cytologic or histologic diagnosis in clinical practice. Diffuse reflectance spectroscopy (DRS) is an optical technique that can distinguish different tissue types on a microscopic level. DRS may
Angular distribution of diffuse reflectance from incoherent multiple scattering in turbid media.
Gao, M; Huang, X; Yang, P; Kattawar, G W
2013-08-20
The angular distribution of diffuse reflection is elucidated with greater understanding by studying a homogeneous turbid medium. We modeled the medium as an infinite slab and studied the reflection dependence on the following three parameters: the incident direction, optical depth, and asymmetry factor. The diffuse reflection is produced by incoherent multiple scattering and is solved through radiative transfer theory. At large optical depths, the angular distribution of the diffuse reflection with small incident angles is similar to that of a Lambertian surface, but, with incident angles larger than 60°, the angular distributions have a prominent reflection peak around the specular reflection angle. These reflection peaks are found originating from the scattering within one transport mean free path in the top layer of the medium. The maximum reflection angles for different incident angles are analyzed and can characterize the structure of angular distributions for different asymmetry factors and optical depths. The properties of the angular distribution can be applied to more complex systems for a better understanding of diffuse reflection.
Ground states of a spin-boson model
Amann, A.
1991-01-01
Phase transition with respect to ground states of a spin-boson Hamiltonian are investigated. The spin-boson model under discussion consists of one spin and infinitely many bosons with a dipole-type coupling. It is shown that the order parameter of the model vanishes with respect to arbitrary ground states if it vanishes with respect to ground states obtained as (biased) temperature to zero limits of thermic equilibrium states. The ground states of the latter special type have been investigated by H. Spohn. Spohn's respective phase diagrams are therefore valid for arbitrary ground states. Furthermore, disjointness of ground states in the broken symmetry regime is examined
A Model Ground State of Polyampholytes
Wofling, S.; Kantor, Y.
1998-01-01
The ground state of randomly charged polyampholytes (polymers with positive and negatively charged groups along their backbone) is conjectured to have a structure similar to a necklace, made of weakly charged parts of the chain, compacting into globules, connected by highly charged stretched 'strings' attempted to quantify the qualitative necklace model, by suggesting a zero approximation model, in which the longest neutral segment of the polyampholyte forms a globule, while the remaining part will form a tail. Expanding this approximation, we suggest a specific necklace-type structure for the ground state of randomly charged polyampholyte's, where all the neutral parts of the chain compact into globules: The longest neutral segment compacts into a globule; in the remaining part of the chain, the longest neutral segment (the second longest neutral segment) compacts into a globule, then the third, and so on. A random sequence of charges is equivalent to a random walk, and a neutral segment is equivalent to a loop inside the random walk. We use analytical and Monte Carlo methods to investigate the size distribution of loops in a one-dimensional random walk. We show that the length of the nth longest neutral segment in a sequence of N monomers (or equivalently, the nth longest loop in a random walk of N steps) is proportional to N/n 2 , while the mean number of neutral segments increases as √N. The polyampholytes in the ground state within our model is found to have an average linear size proportional to dN, and an average surface area proportional to N 2/3
RPA ground state correlations in nuclei
Lenske, H.
1990-01-01
Overcounting in the RPA theory of ground state correlations is shown to be avoided if exact rather than quasiboson commutators are used. Single particle occupation probabilities are formulated in a compact way by the RPA Green function. Calculations with large configuration spaces and realistic interactions are performed with 1p1h RPA and second RPA (SRPA) including 2p2h mixing in excited states. In 41 Ca valence hole states are found to be quenched by about 10% in RPA and up to 18% in SRPA. Contributions from low and high lying excitations and their relation to long and short range correlations in finite nuclei are investigated. (orig.)
Effects of temporal distribution of specular and diffuse reflections on perceived music quality
Smitthakorn, Pattra
The purpose of this study was to investigate the effects of the temporal distribution of diffuse and specular reflections on the perceived acoustic qualities of music performance. Sets of impulse responses were designed with different temporal distributions of early acoustic energy (specular and diffuse reflections). Then, three types of anechoic sound sources---orchestral music, trumpet, and piano---were convolved with the designed impulse responses. The results from the listening tests revealed that different room environments were needed to acoustically support different source characteristics. The results show the following: (1) specular reflections arriving within 40 msec of the direct sound improved perceived "clarity" and "intimacy"; (2) specular reflections arriving between 40-80 msec after the direct sound improved perceived "clarity" for orchestral music; (3) specular reflections arriving later than 80 msec after the direct sound are not desirable; (4) large numbers of diffuse reflections arriving within 40 and 80 msec of the direct sound improved perceived "intimacy", "texture", and "overall impression" for all sound sources, heightened perceived "clarity" for trumpet and piano, and reduced perceived "glare" for trumpet; and (5) diffuse reflections arriving between 80-160 msec of the direct sound preserved perceived "reverberance" and reduced perceived "echoes" as opposed to specular reflections arriving in the same time period. The results of this study indicate that music performance halls should be designed to include diffuse reflections from surfaces within the 80 msec time period to achieve preferred texture, intimacy, clarity and overall impression and in the 160 msec time period to reduce echoes; specular reflections arriving within the 40 msec time period should be provided to enhance perceived clarity.
Ground-state structures of Hafnium clusters
Ng, Wei Chun; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)
2015-04-24
Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.
Ultra-broadband and planar sound diffuser with high uniformity of reflected intensity
Fan, Xu-Dong; Zhu, Yi-Fan; Liang, Bin; Yang, Jing; Yang, Jun; Cheng, Jian-Chun
2017-09-01
Schroeder diffusers, as a classical design of acoustic diffusers proposed over 40 years ago, play key roles in many practical scenarios ranging from architectural acoustics to noise control to particle manipulation. Despite the great success of conventional acoustic diffusers, it is still worth pursuing ideal acoustic diffusers that are essentially expected to produce perfect sound diffuse reflection within the unlimited bandwidth. Here, we propose a different mechanism for designing acoustic diffusers to overcome the basic limits in intensity uniformity and working bandwidth in the previous designs and demonstrate a practical implementation by acoustic metamaterials with dispersionless phase-steering capability. In stark contrast to the existing production of diffuse fields relying on random scattering of sound energy by using a specific mathematical number sequence of periodically distributed unit cells, we directly mold the reflected wavefront into the desired shape by precisely manipulating the local phases of individual subwavelength metastructures. We also benchmark our design via numerical simulation with a commercially available Schroeder diffuser, and the results verify that our proposed diffuser scatters incident acoustic energy into all directions more uniformly within an ultra-broad band regardless of the incident angle. Furthermore, our design enables further improvement of the working bandwidth just by simply downscaling each individual element. With ultra-broadband functionality and high uniformity of reflected intensity, our metamaterial-based production of the diffusive field opens a route to the design and application of acoustic diffusers and may have a significant impact on various fields such as architectural acoustics and medical ultrasound imaging/treatment.
Diffuse reflectance spectroscopy for the measurement of tissue oxygen saturation
Sircan-Kucuksayan, A; Canpolat, M; Uyuklu, M
2015-01-01
Tissue oxygen saturation (StO 2 ) is a useful parameter for medical applications. A spectroscopic method has been developed to detect pathologic tissues, due to a lack of normal blood circulation, by measuring StO 2 . In this study, human blood samples with different levels of oxygen saturation have been prepared and spectra were acquired using an optical fiber probe to investigate the correlation between the oxygen saturation levels and the spectra. A linear correlation between the oxygen saturation and ratio of the intensities (760 nm to 790 nm) of the spectra acquired from blood samples has been found. In a validation study, oxygen saturations of the blood samples were estimated from the spectroscopic measurements with an error of 2.9%. It has also been shown that the linear dependence between the ratio and the oxygen saturation of the blood samples was valid for the blood samples with different hematocrits. Spectra were acquired from the forearms of 30 healthy volunteers to estimate StO 2 prior to, at the beginning of, after 2 min, and at the release of total vascular occlusion. The average StO 2 of a forearm before and after the two minutes occlusion was significantly different. The results suggested that optical reflectance spectroscopy is a sensitive method to estimate the StO 2 levels of human tissue. The technique developed to measure StO 2 has potential to detect ischemia in real time. (paper)
Characteristics of reflected and diffuse ions upstream from the earth's bow shock
Paschmann, G.; Sckopke, N.; Papamastorakis, I.; Asbridge, J.R.; Bame, S.J.; Gosling, J.T.
1981-01-01
The distinction between two types of upstream ion populations has been made on the basis of pronounced differences in their distribution functions. The 'reflected' ions represent a fast beam with temperatures typically 1 to 5 times 10 6 K and speeds up to five times the solar wind speed. An important feature of the reflected ion distributions in their strong temperature anisotropy, with T/sub perpendicular/ exceeding T/sub parallel/ by a factor of two to three. In contrast, the 'diffuse' ions occupy a much larger region of phase space, both in energy and angle; their distribution function generally has the form roughly of a circular ridge in 2 dimensions and a spherical shell in 3 dimensions. Accordingly, their temperature is much larger (> or approx. =10 7 K), and their bulk speed typically is smaller than the solar wind speed. Both ion populations have densities of the order of 0.1 cm -3 . At times transitions between the two extremes, represented by the reflected and diffuse ion populations, are observed. These 'intermediate' distributions are cresent shaped, with the center of curvature near the solar wind velocity. This property suggests that the intermediate distributions result from pitch angle scattering of the reflected beams in the solar wind frame and supports the idea that the reflected ions are the origin of the diffuse ions. At times the diffuse ion distributions exhibit considerable structure and rapid temporal variations. Reflected and diffuse ions can also be distinguished by their occurrence as a function of the angle theta between the local shock normal and the interplanetary magnetic field. Whereas the diffuse ions occur predominantly for small theta, the reflected ions are observed most frequently for theta> or approx. =45 0
Ground state of high-density matter
Copeland, ED; Kolb, Edward W.; Lee, Kimyeong
1988-01-01
It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.
Effect of surface characteristics on diffuse reflection radiation at lambda=0. 40. mu. m
Takashima, T [Atmospheric Environment Service, Downsview, Ontario (Canada)
1976-08-01
The diffuse radiation in the upward direction at the top and at an internal level of an inhomogeneous atmosphere is computed at lambda=0.40 ..mu..m. The surface is assumed to reflect light in accordance with a hybrid mode of a diffuse and specular reflector. The objective is to estimate the effect of underlying surface characteristics in terms of the diffuse radiation field. By making use of these results, accuracy in monitoring the atmospheric aerosols would be increased for the use of remote sensing satellite techniques. Junge power law (..gamma..*=3) is adopted for the size distribution of aerosols (1963), while the data given by McClatchy et al. (1971) is used for the number density of aerosols with height distribution. It is noted from the computations that the diffuse reflection radiation is affected by the surface characteristics, even if the albedo of the surface is a fixed constant and very small.
Reflection Matrix Method for Controlling Light After Reflection From a Diffuse Scattering Surface
2016-12-22
of Philosophy Kenneth W. Burgi, BS, MS Major, USAF 22 December 2016 DISTRIBUTION STATEMENT A APPROVED FOR PUBLIC RELEASE; DISTRIBUTION UNLIMITED. AFIT...refocusing light through thin films of a turbid medium. When coherent light is trans- mitted through a stationary diffuser (i.e. a turbid medium), a fine...resultant light scatter [14, 15, 21, 23]. Transmission matrices were measured with microscopic objectives and thin films of turbid media, resulting in
A system for the obtention and analysis of diffuse reflection spectra from biological tissue
La Cadena, A. de; La Rosa, J. de; Stolik, S.
2012-01-01
The diffuse reflection spectroscopy is a technique with is possible to study biological tissue. In the field of the biomedical applications is useful for diagnostic purposes, since is possible to analyze biological tissue in a non invasive way. also, can be used with therapeutical purposes, for example in photodynamic therapy or laser surgery because with this technique it can be determined the biological effects produced by these treatments. In this paper is shown the development of a system to obtain and analyze diffuse reflection spectra of biological tissues, using a LED as a light source, that emits light between 400-700nm. The system has an interface for the regulation of the emittance of the LED. For diffuse reflectance spectra analysis, we use an HR4000CG-UV-NIR spectrometer. (Author)
Regression-based model of skin diffuse reflectance for skin color analysis
Tsumura, Norimichi; Kawazoe, Daisuke; Nakaguchi, Toshiya; Ojima, Nobutoshi; Miyake, Yoichi
2008-11-01
A simple regression-based model of skin diffuse reflectance is developed based on reflectance samples calculated by Monte Carlo simulation of light transport in a two-layered skin model. This reflectance model includes the values of spectral reflectance in the visible spectra for Japanese women. The modified Lambert Beer law holds in the proposed model with a modified mean free path length in non-linear density space. The averaged RMS and maximum errors of the proposed model were 1.1 and 3.1%, respectively, in the above range.
Quast, T.; Schirmacher, A.; Hauer, K.-O.; Koo, A.
2018-02-01
To elucidate the influence of polarization in diffuse reflectometry, we performed a series of measurements in several bidirectional geometries and determined the Stokes parameters of the diffusely reflected radiation. Different types of matte reflection standards were used, including several common white standards and ceramic colour standards. The dependence of the polarization on the sample type, wavelength and geometry have been studied systematically, the main influence factors have been identified: The effect is largest at large angles of incidence or detection and at wavelengths where the magnitude of the reflectance is small. The results for the colour standards have been modelled using a microfacet-based reflection theory which is derived from the well-known model of Torrance and Sparrow. Although the theory is very simple and only has three free parameters, the agreement with the measured data is very good, all essential features of the data can be reproduced by the model.
Reflected and diffuse ions backstreaming from the earth's bow shock 1. Basic properties
Bonifazi, C.; Moreno, G.
1981-01-01
Plasma data supplied by the ISEE 2 solar wind experiment are used to perform the first extended statistical analysis of the basic moments of the ions backstream from the earth's bow shock. The analysis is based on 3253 ion spectra, corresponding to a total observation time of approx. =87 hours. It turns out that the density and total energy density of the backstream ions are, on the average, equal to approx. =1% and approx. =10% of those of the solar wind, respectively. The distinction between the 'reflected' and 'diffuse' populations has been confirmed and put on a quantitive basis using the ratio A = V /sub B/P/w/sub B/P between the bulk velocity and the rms thermal speed of the ions. The reflected ions are characterized by a bulk velocity V/sub B/P of the order of 2 times the solar wind velocity and by a temperature of approx.7 x 10 6 K. In contrast, the diffuse ions have, on the average, a bulk velocity 1.2 times the solar wind velocity and a temperature of 40 x 10 6 K. Therefore the total energy density of the diffuse ions is approx. =30% larger than that of the reflected ions. Finally, the kinetic and thermal energy densities are distributed quite differently in the two ion populations: in fact, approx. =70% of the total energy density is kinetic for the reflected ions, while this percentage decreases to approx. =20% for the diffuse ions
DCT-Based Characterization of Milk Products Using Diffuse Reflectance Images
Sharifzadeh, Sara; Skytte, Jacob Lercke; Clemmensen, Line Katrine Harder
2013-01-01
We propose to use the two-dimensional Discrete Cosine Transform (DCT) for decomposition of diffuse reflectance images of laser illumination on milk products in different wavelengths. Based on the prior knowledge about the characteristics of the images, the initial feature vectors are formed at ea...... discriminate milk from yogurt products better....
Qin, Jianwei; Lu, Renfu
2005-11-01
Absorption and reduced scattering coefficients are two fundamental optical properties for turbid biological materials. This paper presents the technique and method of using hyperspectral diffuse reflectance for fast determination of the optical properties of fruit and vegetable juices and milks. A hyperspectral imaging system was used to acquire spatially resolved steady-state diffuse reflectance over the spectral region between 530 and 900 nm from a variety of fruit and vegetable juices (citrus, grapefruit, orange, and vegetable) and milks with different fat levels (full, skim and mixed). The system collected diffuse reflectance in the source-detector separation range from 1.1 to 10.0 mm. The hyperspectral reflectance data were analyzed by using a diffusion theory model for semi-infinite homogeneous media. The absorption and reduced scattering coefficients of the fruit and vegetable juices and milks were extracted by inverse algorithms from the scattering profiles for wavelengths of 530-900 nm. Values of the absorption and reduced scattering coefficient at 650 nm were highly correlated to the fat content of the milk samples with the correlation coefficient of 0.990 and 0.989, respectively. The hyperspectral imaging technique can be extended to the measurement of other liquid and solid foods in which light scattering is dominant.
Diffuse reflectance spectroscopy : toward real-time quantification of steatosis in liver
Evers, Daniel J.; Westerkamp, Andrie C.; Spliethoff, Jarich W.; Pully, Vishnu V.; Hompes, Daphne; Hendriks, Benno H. W.; Prevoo, Warner; van Velthuysen, Marie-Louise F.; Porte, Robert J.; Ruers, Theo J. M.
Assessment of fatty liver grafts during orthotopic liver transplantation is a challenge due to the lack of real-time analysis options during surgery. Diffuse reflectance spectroscopy (DRS) could be a new diagnostic tool to quickly assess steatosis. Eight hundred and seventy-eight optical
Neutrino ground state in a dense star
Kiers, K.; Tytgat, M.H.
1998-01-01
It has recently been argued that long range forces due to the exchange of massless neutrinos give rise to a very large self-energy in a dense, finite-ranged, weakly charged medium. Such an effect, if real, would destabilize a neutron star. To address this issue we have studied the related problem of a massless neutrino field in the presence of an external, static electroweak potential of finite range. To be precise, we have computed to one loop the exact vacuum energy for the case of a spherical square well potential of depth α and radius R. For small wells, the vacuum energy is reliably determined by a perturbative expansion in the external potential. For large wells, however, the perturbative expansion breaks down. A manifestation of this breakdown is that the vacuum carries a non-zero neutrino charge. The energy and neutrino charge of the ground state are, to a good approximation for large wells, those of a neutrino condensate with chemical potential μ=α. Our results demonstrate explicitly that long-range forces due to the exchange of massless neutrinos do not threaten the stability of neutron stars. copyright 1998 The American Physical Society
Diffuse and localized reflectance measurements of hemoglobin and hematocrit in human skin
Khalil, Omar S.; Wu, Xiaomao; Yeh, Shu-Jen; Jeng, Tzyy-Wen
2001-05-01
We conducted visible/near infrared optical measurements on the forearm of human subjects using a commercial diffuse reflectance spectrophotometer, and a breadboard temperature- controlled localized reflectance tissue photometer. Calibration relationships were established between skin reflectance signal and reference blood hemoglobin (Hb) concentration, or hematocrit values (Hct). These were then used to predict Hb and Hct values from optical measurement in a cross validation analysis. Different linear least- squares models for the prediction of Hb and Hct are presented and shows the ability to predict both. It was possible to screen prospective blood donors with low Hb concentration. It was possible to predict anemic subjects in the limited prospective blood donor population.
Reflected and diffuse ions backstreaming from the earth's bow shock 2. Origin
Bonifazi, C.; Moreno, G.
1981-01-01
The morphology of the foreshock region and the origin of the 'reflected' and 'diffuse' ion populations are investigated for the first time through an extended statistical analysis. Data are supplied by the solar wind experiment on the satellite ISEE 2 in the period November 5 to December 20, 1977. It is confirmed, on a statistical basis, that quasi-perpendicular shock structures generate beams of reflected ions which propagate along the interplanetary magnetic field lines against the incoming solar wind. Diffuse ions are at least in part originated by the disruption of the reflected beams due to some plasma instability, having a growth time of the order of a few tens of seconds. A preliminary energy balance appears to be consistent with the proposed picture of the phenomena occurring in the foreshock region
On the ground state of Yang-Mills theory
Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.
2011-01-01
We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state ...
Exploring the effect of diffuse reflection on indoor localization systems based on RSSI-VLC.
Mohammed, Nazmi A; Elkarim, Mohammed Abd
2015-08-10
This work explores and evaluates the effect of diffuse light reflection on the accuracy of indoor localization systems based on visible light communication (VLC) in a high reflectivity environment using a received signal strength indication (RSSI) technique. The effect of the essential receiver (Rx) and transmitter (Tx) parameters on the localization error with different transmitted LED power and wall reflectivity factors is investigated at the worst Rx coordinates for a directed/overall link. Since this work assumes harsh operating conditions (i.e., a multipath model, high reflectivity surfaces, worst Rx position), an error of ≥ 1.46 m is found. To achieve a localization error in the range of 30 cm under these conditions with moderate LED power (i.e., P = 0.45 W), low reflectivity walls (i.e., ρ = 0.1) should be used, which would enable a localization error of approximately 7 mm at the room's center.
Is the ground state of Yang-Mills theory Coulombic?
Heinzl, Thomas; Ilderton, Anton; Langfeld, Kurt; Lavelle, Martin; Lutz, Wolfgang; McMullan, David
2008-01-01
We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-abelian Coulomb fields is found to have a good overlap with the ground state for all ch...
Zagorski, Z.P.; Rafalski, A.
1998-01-01
The introduction of UV-Vis absorption spectrophotometry to the study of radiation chemistry of polymers has opened the possibility to investigate even very opaque samples. The virgin powder polypropylene, as obtained from the industrial production line, shows after irradiation unstable products of radiolysis. Until now they were investigated mainly by EPR method. Optical absorption spectra (by diffuse reflection spectrophotometry) contribute to better identification and study of changes in time, temperature and diffusion of reactive gases. Studying the formation of stable compounds, which do not produce EPR signal, we are able to examine these species on the basis of their electronic spectra. The most important results concern the peroxides in irradiated polypropylene
Mahmut Ozan Gökkan
2017-01-01
Full Text Available Optical parameters (properties of tissue-mimicking phantoms are determined through noninvasive optical imaging. Objective of this study is to decompose obtained diffuse reflectance into these optical properties such as absorption and scattering coefficients. To do so, transmission spectroscopy is firstly used to measure the coefficients via an experimental setup. Next, the optical properties of each characterized phantom are input for Monte Carlo (MC simulations to get diffuse reflectance. Also, a surface image for each single phantom with its known optical properties is obliquely captured due to reflectance-based geometrical setup using CMOS camera that is positioned at 5∘ angle to the phantoms. For the illumination of light, a laser light source at 633nm wavelength is preferred, because optical properties of different components in a biological tissue on that wavelength are nonoverlapped. During in vitro measurements, we prepared 30 different mixture samples adding clinoleic intravenous lipid emulsion (CILE and evans blue (EB dye into a distilled water. Finally, all obtained diffuse reflectance values are used to estimate the optical coefficients by artificial neural networks (ANNs in inverse modeling. For a biological tissue it is found that the simulated and measured values in our results are in good agreement.
Donoso, M; Ghaly, Evone S
2005-01-01
The goals of this study are to user near-infrared reflectance (NIR) spectroscopy to measure the disintegration time of a series of tablets compacted at different compressional forces, calibrate NIR data vs. laboratory equipment data, develop a model equation, validate the model, and test the model's predictive ability. Seven theophylline tablet formulations of the same composition but with different disintegration time values (0.224, 1.141, 2.797, 5.492, 9.397, 16.8, and 30.092 min) were prepared along with five placebo tablet formulations with different disintegration times. Laboratory disintegration time was compared to near-infrared diffuse reflectance data. Linear regression, quadratic, cubic, and partial least square techniques were used to determine the relationship between disintegration time and near-infrared spectra. The results demonstrated that an increase in disintegration time produced an increase in near-infrared absorbance. Series of model equations, which depended on the mathematical technique used for regression, were developed from the calibration of disintegration time using laboratory equipment vs. the near-infrared diffuse reflectance for each formulation. The results of NIR disintegration time were similar to laboratory tests. The near-infrared diffuse reflectance spectroscopy method is an alternative nondestructive method for measurement of disintegration time of tablets.
Metal ions diffusion through polymeric matrices: A total reflection X-ray fluorescence study
Boeykens, S.; Caracciolo, N.; D'Angelo, M.V.; Vazquez, C.
2006-01-01
This work proposes the use of X-ray fluorescence with total reflection geometry to explore the metal ions transport in aqueous hydrophilic polymer solutions. It is centered in the study of polymer concentration influence on ion diffusion. This subject is relevant to various and diverse applications, such as drug controlled release, microbiologic corrosion protection and enhanced oil recovery. It is anticipated that diffusion is influenced by various factors in these systems, including those specific to the diffusing species, such as charge, shape, molecular size, and those related to the structural complexity of the matrix as well as any specific interaction between the diffusing species and the matrix. The diffusion of nitrate salts of Ba and Mn (same charge, different hydrodynamic radii) through water-swollen polymeric solutions and gels in the 0.01% to 1% concentration ranges was investigated. The measurements of the metal concentration were performed by TXRF analysis using the scattered radiation by the sample as internal standard. Results are discussed according to different physical models for solute diffusion in polymeric solutions
Solving satisfiability problems by the ground-state quantum computer
Mao Wenjin
2005-01-01
A quantum algorithm is proposed to solve the satisfiability (SAT) problems by the ground-state quantum computer. The scale of the energy gap of the ground-state quantum computer is analyzed for the 3-bit exact cover problem. The time cost of this algorithm on the general SAT problems is discussed
Ground state phase diagram of extended attractive Hubbard model
Robaszkiewicz, S.; Chao, K.A.; Micnas, R.
1980-08-01
The ground state phase diagram of the extended Hubbard model with intraatomic attraction has been derived in the Hartree-Fock approximation formulated in terms of the Bogoliubov variational approach. For a given value of electron density, the nature of the ordered ground state depends essentially on the sign and the strength of the nearest neighbor coupling. (author)
Diffuse reflectance startigraphy - a new method in the study of loess (?)
József, Szeberényi; Balázs, Bradák; Klaudia, Kiss; József, Kovács; György, Varga; Réka, Balázs; Viczián, István
2017-04-01
The different varieties of loess (and intercalated paleosol layers) together constitute one of the most widespread terrestrial sediments, which was deposited, altered, and redeposited in the course of the changing climatic conditions of the Pleistocene. To reveal more information about Pleistocene climate cycles and/or environments the detailed lithostratigraphical subdivision and classification of the loess variations and paleosols are necessary. Beside the numerous method such as various field measurements, semi-quantitative tests and laboratory investigations, diffuse reflectance spectroscopy (DRS) is one of the well applied method on loess/paleosol sequences. Generally, DRS has been used to separate the detrital and pedogenic mineral component of the loess sections by the hematite/goethite ratio. DRS also has been applied as a joint method of various environmental magnetic investigations such as magnetic susceptibility- and isothermal remanent magnetization measurements. In our study the so-called "diffuse reflectance stratigraphy method" were developed. At First, complex mathematical method was applied to compare the results of the spectral reflectance measurements. One of the most preferred multivariate methods is cluster analysis. Its scope is to group and compare the loess variations and paleosol based on the similarity and common properties of their reflectance curves. In the Second, beside the basic subdivision of the profiles by the different reflectance curves of the layers, the most characteristic wavelength section of the reflectance curve was determined. This sections played the most important role during the classification of the different materials of the section. The reflectance value of individual samples, belonged to the characteristic wavelength were depicted in the function of depth and well correlated with other proxies like grain size distribution and magnetic susceptibility data. The results of the correlation showed the significance of the
Retrieval of optical properties of skin from measurement and modeling the diffuse reflectance
Douven, Lucien F. A.; Lucassen, Gerald W.
2000-06-01
We present results on the retrieval of skin optical properties obtained by fitting of measurements of the diffuse reflectance of human skin. Reflectance spectra are simulated using an analytical model based on the diffusion approximation. This model is implemented in a simplex fit routine. The skin optical model used consists of five layers representing epidermis, capillary blood plexus, dermis, deep blood plexus and hypodermis. The optical properties of each layer are assumed homogeneously distributed. The main optical absorbers included are melanin in epidermis and blood. The experimental setup consists of a HP photospectrometer equipped with a remote fiber head. Total reflectance spectra were measured in the 400 - 820 nm wavelength range on the volar underarm of 19 volunteers under various conditions influencing the blood content and oxygenation degree. Changes in the reflectance spectra were observed. Using the fit routine changes in blood content in the capillary blood plexus and in the deep blood plexus could be quantified. These showed different influences on the total reflectance. The method can be helpful to quantitatively assess changes in skin color appearance such as occurs in the treatment of port wine stains, blanching, skin irritation and tanning.
The Illumination Model of the Valley Based on the Diffuse Reflect of Forest
He Guoliang
2016-01-01
Full Text Available In this paper, models are build to evaluate the impact of the forest on the valley’s illumination. Based on the assumes that all the light reach the ground comes from the diffuse reflection which comes from the sun directly and from the diffuse reflection of other points, One model is build to consider the impact of time and latitude on the direction of the sunlight. So we can get the direction of the sunlight at different time and latitude through the model. Besides, this paper develops a illumination model to evaluate the intensity of illumination of the ground. Combining the models above, this paper get a complete model which can not only evaluate the overall light intensity of the valley but also convert the light intensity to the intensity of illumination. Simulation of the intensity illumination of some basic terrains and finally gives a comprehensive results which is practical and close to the common sense.
Orozco-Guillen, E.E.; Delgado-Atencio, J.A.; Vazquez-Montiel, S.; Castro-Ramos, J.; Villanueva-Luna, E.; Gutierrez-Delgado, F.
2009-01-01
The determination of diffuse reflection spectrum on human skin in the spectral range from 400nm-1000nm using an optical fiber spectrometers is a non-invasive technique widely used to study the optical parameters of this tissue, provides information about the absorption and scattering properties of light that can be employed to study the morphology and physiology of the tissue and to detect and diagnose skin diseases in early stages. In this paper a computational algorithm for the selection of the most important attributes of diffuse reflection spectra of human skin obtained with an experimental system that basically consists of a spectrometer, a white light source and bifurcated fiber optic probe that allows send and collect light. To classify the spectral signal was designed a Matlab2006 graphical interface which use support vector machines and algorithm for selecting attributes that allows to achieve a sensitivity and specificity exceeding 80% and 85% of accuracy in the classification. (Author)
Production of a diffuse very high reflectivity material for light collection in nuclear detectors
Pichler, B J; Mirzoyan, R; Weiss, L; Ziegler, S I
2000-01-01
A diffuse very high reflectivity material, based on polytetrafluorethylene (PTFE) for optimization of light-collection efficiency has been developed. PTFE powder was used to produce reflector block material. The powder was pressed with 525 kPa in a form and sintered at 375 deg. C. The reflectivity was above 98% within the spectral range from 350 to 1000 nm. The blocks of this material are machinable with saws, drilling and milling machines. The reflector is used as a housing for scintillating crystals in a nuclear medicine application (small animal positron emission tomograph). It is also used as a light collector in very high-energy gamma-ray astrophysicas experiments, HEGRA and MAGIC. The application of this inexpensive, easy to make diffuse reflector may allow the optimization of light collection in a wide range of low-level light-detector configurations.
Ivanov, V.M.; Ershova, N.I.
2001-01-01
Immobilized Eriochrome Cyanine R was used for the direct trace determination of aluminium and beryllium by diffuse reflectance spectrometry. Anion exchanger AV-17, silica gel Silochrom C-120, Chromaton N-Super, silica gel C 18 , and cellulose were examined as supports. Optimal sorption conditions were found. The dependence of chromaticity functions (chromaticity coordinates, lightness, color saturation, yellowness, and whiteness) on different factors was studied. Advantages of the use of chromaticity functions rather than the diffuse reflectance coefficient were demonstrated. A method is developed for the separate determination of aluminium and beryllium using cellulose as the support; the method was used for the analysis of real samples and tested with standard samples. When solution samples of 50 and 100 ml were used, the determination limit was 0.004 μg/ml for aluminium and 0.0002 μg/ml for beryllium, respectively [ru
Zhan, Hanyu; Voelz, David G.
2016-12-01
The polarimetric bidirectional reflectance distribution function (pBRDF) describes the relationships between incident and scattered Stokes parameters, but the familiar surface-only microfacet pBRDF cannot capture diffuse scattering contributions and depolarization phenomena. We propose a modified pBRDF model with a diffuse scattering component developed from the Kubelka-Munk and Le Hors et al. theories, and apply it in the development of a method to jointly estimate refractive index, slope variance, and diffuse scattering parameters from a series of Stokes parameter measurements of a surface. An application of the model and estimation approach to experimental data published by Priest and Meier shows improved correspondence with measurements of normalized Mueller matrix elements. By converting the Stokes/Mueller calculus formulation of the model to a degree of polarization (DOP) description, the estimation results of the parameters from measured DOP values are found to be consistent with a previous DOP model and results.
Is the ground state of Yang-Mills theory Coulombic?
Heinzl, T.; Ilderton, A.; Langfeld, K.; Lavelle, M.; Lutz, W.; McMullan, D.
2008-08-01
We study trial states modelling the heavy quark-antiquark ground state in SU(2) Yang-Mills theory. A state describing the flux tube between quarks as a thin string of glue is found to be a poor description of the continuum ground state; the infinitesimal thickness of the string leads to UV artifacts which suppress the overlap with the ground state. Contrastingly, a state which surrounds the quarks with non-Abelian Coulomb fields is found to have a good overlap with the ground state for all charge separations. In fact, the overlap increases as the lattice regulator is removed. This opens up the possibility that the Coulomb state is the true ground state in the continuum limit.
On the ground state of Yang-Mills theory
Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.
2011-01-01
Highlights: → The ground state overlap for sets of meson potential trial states is measured. → Non-uniform gluonic distributions are probed via Wilson loop operator. → The locally UV-regulated flux-tube operators can optimize the ground state overlap. - Abstract: We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.
Samuelsson, P.
2007-01-01
We present a theory for the full distribution of current fluctuations in incoherent diffusive superconducting junctions, subjected to a voltage bias. This theory of full counting statistics of incoherent multiple Andreev reflections is valid for an arbitrary applied voltage. We present a detailed discussion of the properties of the first four cumulants as well as the low and high voltage regimes of the full counting statistics. (orig.)
Vishwanath, Karthik; Chang, Kevin; Klein, Daniel; Deng, Yu Feng; Chang, Vivide; Phelps, Janelle E; Ramanujam, Nimmi
2011-02-01
Steady-state diffuse reflection spectroscopy is a well-studied optical technique that can provide a noninvasive and quantitative method for characterizing the absorption and scattering properties of biological tissues. Here, we compare three fiber-based diffuse reflection spectroscopy systems that were assembled to create a light-weight, portable, and robust optical spectrometer that could be easily translated for repeated and reliable use in mobile settings. The three systems were built using a broadband light source and a compact, commercially available spectrograph. We tested two different light sources and two spectrographs (manufactured by two different vendors). The assembled systems were characterized by their signal-to-noise ratios, the source-intensity drifts, and detector linearity. We quantified the performance of these instruments in extracting optical properties from diffuse reflectance spectra in tissue-mimicking liquid phantoms with well-controlled optical absorption and scattering coefficients. We show that all assembled systems were able to extract the optical absorption and scattering properties with errors less than 10%, while providing greater than ten-fold decrease in footprint and cost (relative to a previously well-characterized and widely used commercial system). Finally, we demonstrate the use of these small systems to measure optical biomarkers in vivo in a small-animal model cancer therapy study. We show that optical measurements from the simple portable system provide estimates of tumor oxygen saturation similar to those detected using the commercial system in murine tumor models of head and neck cancer.
Akrawy Dashty T.
2018-01-01
Full Text Available Theoretical α-decay half-lives of some nuclei from ground state to ground state are calculated using different nuclear potential model including Coulomb proximity potential (CPPM, Royer proximity potential and Broglia and Winther 1991. The calculated values comparing with experimental data, it is observed that the CPPM model is in good agreement with the experimental data.
Classical many-particle systems with unique disordered ground states
Zhang, G.; Stillinger, F. H.; Torquato, S.
2017-10-01
Classical ground states (global energy-minimizing configurations) of many-particle systems are typically unique crystalline structures, implying zero enumeration entropy of distinct patterns (aside from trivial symmetry operations). By contrast, the few previously known disordered classical ground states of many-particle systems are all high-entropy (highly degenerate) states. Here we show computationally that our recently proposed "perfect-glass" many-particle model [Sci. Rep. 6, 36963 (2016), 10.1038/srep36963] possesses disordered classical ground states with a zero entropy: a highly counterintuitive situation . For all of the system sizes, parameters, and space dimensions that we have numerically investigated, the disordered ground states are unique such that they can always be superposed onto each other or their mirror image. At low energies, the density of states obtained from simulations matches those calculated from the harmonic approximation near a single ground state, further confirming ground-state uniqueness. Our discovery provides singular examples in which entropy and disorder are at odds with one another. The zero-entropy ground states provide a unique perspective on the celebrated Kauzmann-entropy crisis in which the extrapolated entropy of a supercooled liquid drops below that of the crystal. We expect that our disordered unique patterns to be of value in fields beyond glass physics, including applications in cryptography as pseudorandom functions with tunable computational complexity.
Influence of probe pressure on diffuse reflectance spectra of human skin measured in vivo
Popov, Alexey P.; Bykov, Alexander V.; Meglinski, Igor V.
2017-11-01
Mechanical pressure superficially applied on the human skin surface by a fiber-optic probe influences the spatial distribution of blood within the cutaneous tissues. Upon gradual load of weight on the probe, a stepwise increase in the skin reflectance spectra is observed. The decrease in the load follows the similar inverse staircase-like tendency. The observed stepwise reflectance spectra changes are due to, respectively, sequential extrusion of blood from the topical cutaneous vascular beds and their filling afterward. The obtained results are confirmed by Monte Carlo modeling. This implies that pressure-induced influence during the human skin diffuse reflectance spectra measurements in vivo should be taken into consideration, in particular, in the rapidly developing area of wearable gadgets for real-time monitoring of various human body parameters.
Translucent Radiosity: Efficiently Combining Diffuse Inter-Reflection and Subsurface Scattering.
Sheng, Yu; Shi, Yulong; Wang, Lili; Narasimhan, Srinivasa G
2014-07-01
It is hard to efficiently model the light transport in scenes with translucent objects for interactive applications. The inter-reflection between objects and their environments and the subsurface scattering through the materials intertwine to produce visual effects like color bleeding, light glows, and soft shading. Monte-Carlo based approaches have demonstrated impressive results but are computationally expensive, and faster approaches model either only inter-reflection or only subsurface scattering. In this paper, we present a simple analytic model that combines diffuse inter-reflection and isotropic subsurface scattering. Our approach extends the classical work in radiosity by including a subsurface scattering matrix that operates in conjunction with the traditional form factor matrix. This subsurface scattering matrix can be constructed using analytic, measurement-based or simulation-based models and can capture both homogeneous and heterogeneous translucencies. Using a fast iterative solution to radiosity, we demonstrate scene relighting and dynamically varying object translucencies at near interactive rates.
On the ground state of Yang-Mills theory
Bakry, Ahmed S.; Leinweber, Derek B.; Williams, Anthony G.
2011-08-01
We investigate the overlap of the ground state meson potential with sets of mesonic-trial wave functions corresponding to different gluonic distributions. We probe the transverse structure of the flux tube through the creation of non-uniform smearing profiles for the string of glue connecting two color sources in Wilson loop operator. The non-uniformly UV-regulated flux-tube operators are found to optimize the overlap with the ground state and display interesting features in the ground state overlap.
Arrizabalaga, Iker; Gómez-Laserna, Olivia; Aramendia, Julene; Arana, Gorka; Madariaga, Juan Manuel
2014-08-14
This work studies the applicability of a Diffuse Reflectance Infrared Fourier Transform handheld device to perform in situ analyses on Cultural Heritage assets. This portable diffuse reflectance spectrometer has been used to characterise and diagnose the conservation state of (a) building materials of the Guevara Palace (15th century, Segura, Basque Country, Spain) and (b) different 19th century wallpapers manufactured by the Santa Isabel factory (Vitoria-Gasteiz, Basque Country, Spain) and by the well known Dufour and Leroy manufacturers (Paris, France), all of them belonging to the Torre de los Varona Castle (Villanañe, Basque Country, Spain). In all cases, in situ measurements were carried out and also a few samples were collected and measured in the laboratory by diffuse reflectance spectroscopy (DRIFT) in order to validate the information obtained by the handheld instrument. In the analyses performed in situ, distortions in the diffuse reflectance spectra can be observed due to the presence of specular reflection, showing the inverted bands caused by the Reststrahlen effect, in particular on those IR bands with the highest absorption coefficients. This paper concludes that the results obtained in situ by a diffuse reflectance handheld device are comparable to those obtained with laboratory diffuse reflectance spectroscopy equipment and proposes a few guidelines to acquire good spectra in the field, minimising the influence caused by the specular reflection. Copyright © 2014 Elsevier B.V. All rights reserved.
Milanic, Matija; Marin, Ana; Stergar, Jost; Verdel, Nina; Majaron, Boris
2017-07-01
Caffeine is the most widely consumed psychoactive substance in the world. It affects many tissues and organs, in particular central nervous system, heart, and blood vessels. The effect of caffeine on vascular smooth muscle cells is an initial transient contraction followed by significant vasodilatation. In this study we investigate the use of diffuse reflectance spectroscopy (DRS) for monitoring of vascular changes in human skin induced by caffeine consumption. DRS spectra were recorded on volar sides of the forearms of ten healthy volunteers at time delays of 0, 30, 60, 120, and 180 minutes after consumption of caffeine, while one subject served as a negative control. Analytical diffusion approximation solutions for diffuse reflectance from three-layer structures were used to assess skin composition (e.g., dermal blood volume fraction and oxygen saturation) by fitting to experimental data. The results demonstrate that cutaneous vasodynamics induced by caffeine consumption can be monitored by DRS, while changes in the control subject not consuming caffeine were insignificant.
Cunill Rodriguez, Margarita; Delgado Atencio, Jose Alberto; Castro Ramos, Jorge; Vazquez y Montiel, Sergio
2009-01-01
There are several methods to obtain the optical parameters of biological tissues from the measurement of spatially resolved diffuse reflectance. One of them is well-known as Video Reflectometry in which a camera CCD is used as detection and recording system of the lateral distribution of diffuse reflectance Rd(r) when an infinitely narrow light beam impinges on the tissue. In this paper, we present an algorithm that we have developed for the calibration and application of an experimental set-up of Video Reflectometry destined to extract the optical properties of models of biological tissues with optical properties similar to the human skin. The results of evaluation of the accuracy of the algorithm for optical parameters extraction is shown for a set of proofs reflectance curves with known values of these parameters. In the generation of these curves the simulation of measurement errors was also considered. The results show that it is possible to extract the optical properties with an accuracy error of less than 1% for all the proofs curves. (Author)
Diffuse reflectance spectroscopy for monitoring diabetic foot ulcer - A pilot study
Anand, Suresh; Sujatha, N.; Narayanamurthy, V. B.; Seshadri, V.; Poddar, Richa
2014-02-01
Foot ulceration due to diabetes mellitus is a major problem affecting 12-25% of diabetic subjects in their lifetime. An untreated ulcer further gets infected which causes necrosis leading to amputation of lower extremities. Early identification of risk factors and treatment for these chronic wounds would reduce health care costs and improve the quality of life for people with diabetes. Recent clinical investigations have shown that a series of factors including reduced oxygen delivery and disturbed metabolism have been observed on patients with foot ulceration due to diabetes. Also, these factors can impair the wound healing process. Optical techniques based on diffuse reflectance spectroscopy provide characteristic spectral finger prints shed light on tissue oxygenation levels and morphological composition of a tissue. This study deals with the application of diffuse reflectance intensity ratios based on oxyhemoglobin bands (R542/R580), ratios of oxy- and deoxy-hemoglobin bands (R580/R555), total hemoglobin concentration and hemoglobin oxygen saturation between normal and diabetic foot ulcer sites. Preliminary results obtained are found to be promising indicating the application of reflectance spectroscopy in the assessment of foot ulcer healing.
Ground State Energy of the Modified Nambu-Goto String
Hadasz, Leszek
We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic ground state problem.
Ground state energy of the modified Nambu-Goto string
Hadasz, Leszek
1997-01-01
We calculate, using zeta function regularization method, semiclassical energy of the Nambu-Goto string supplemented with the boundary, Gauss-Bonnet term in the action and discuss the tachyonic ground state problem.
Approximating the ground state of gapped quantum spin systems
Michalakis, Spyridon [Los Alamos National Laboratory; Hamza, Eman [NON LANL; Nachtergaele, Bruno [NON LANL; Sims, Robert [NON LANL
2009-01-01
We consider quantum spin systems defined on finite sets V equipped with a metric. In typical examples, V is a large, but finite subset of Z{sup d}. For finite range Hamiltonians with uniformly bounded interaction terms and a unique, gapped ground state, we demonstrate a locality property of the corresponding ground state projector. In such systems, this ground state projector can be approximated by the product of observables with quantifiable supports. In fact, given any subset {chi} {contained_in} V the ground state projector can be approximated by the product of two projections, one supported on {chi} and one supported on {chi}{sup c}, and a bounded observable supported on a boundary region in such a way that as the boundary region increases, the approximation becomes better. Such an approximation was useful in proving an area law in one dimension, and this result corresponds to a multi-dimensional analogue.
On the ground state for fractional quantum hall effect
Jellal, A.
1998-09-01
In the present letter, we investigate the ground state wave function for an explicit model of electrons in an external magnetic field with specific inter-particle interactions. The excitation states of this model are also given. (author)
The ground state energy of a classical gas
Conlon, J.G.
1983-01-01
The ground state energy of a classical gas is treated using a probability function for the position of the particles and a potential function. The lower boundary for the energy when the particle number is large is defined as ground state energy. The coulomb gas consisting of positive and negative particles is also treated (fixed and variable density case) the stability of the relativistic system is investigated as well. (H.B.)
Theory of ground state factorization in quantum cooperative systems.
Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio
2008-05-16
We introduce a general analytic approach to the study of factorization points and factorized ground states in quantum cooperative systems. The method allows us to determine rigorously the existence, location, and exact form of separable ground states in a large variety of, generally nonexactly solvable, spin models belonging to different universality classes. The theory applies to translationally invariant systems, irrespective of spatial dimensionality, and for spin-spin interactions of arbitrary range.
Ground state energy fluctuations in the nuclear shell model
Velazquez, Victor; Hirsch, Jorge G.; Frank, Alejandro; Barea, Jose; Zuker, Andres P.
2005-01-01
Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well-defined forces, and are coupled to an upper shell governed by random 2-body interactions. Induced ground-state energy fluctuations are found to be one order of magnitude smaller than those previously associated with chaotic components, in close agreement with independent perturbative estimates based on the spreading widths of excited states
On calculations of the ground state energy in quantum mechanics
Efimov, G.V.
1991-02-01
In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs
Zhao, Yi; Cao, Xiangyu; Gao, Jun; Liu, Xiao; Li, Sijia
2016-05-16
We demonstrate a simple reconfigurable metasurface with multiple functions. Anisotropic tiles are investigated and manufactured as fundamental elements. Then, the tiles are combined in a certain sequence to construct a metasurface. Each of the tiles can be adjusted independently which is like a jigsaw puzzle and the whole metasurface can achieve diverse functions by different layouts. For demonstration purposes, we realize polarization conversion, anomalous reflection and diffusion by a jigsaw puzzle metasurface with 6 × 6 pieces of anisotropic tile. Simulated and measured results prove that our method offers a simple and effective strategy for metasurface design.
Kaniyappan, Udayakumar; Gnanatheepam, Einstein; Aruna, Prakasarao; Dornadula, Koteeswaran; Ganesan, Singaravelu
2017-02-01
Cancer is one of the most common threat to human beings and it increases at an alarming level around the globe. In recent years, due to the advancements in opto-electronic technology, various optical spectroscopy techniques have emerged to assess the photophysicochemical and morphological conditions of normal and malignant tissues in micro as well as in macroscopic scale. In this regard, diffuse reflectance spectroscopy is considered to be the simplest, cost effective and rapid technique in diagnosis of cancerous tissues. In the present study, the hemoglobin concentration in normal and cancerous oral tissues was quantified and subsequent statistical analysis has been carried out to verify the diagnostic potentiality of the technique.
Zagorski, Z.P.; Rafalski, A.
1995-01-01
Characteristics of a new alanine dosimeter in the shape of a thin film, with the measurement of optical absorption of the CH 3 CHCOO - radical is described. That type of dosimeter, ALA/DRS (for diffuse reflection spectrophotometry) is compared, to an alanine dosimeter with EPR evaluation (ALA/EPR for short). In many respects the simple ALA/DRS version, as the alanine-polyethylene composite is superior. The paper shows the importance of the new experimental approach to free radical research in solid state radiation chemistry. (author). 7 refs., 3 figs
Thermal diffusivity of a metallic thin layer using the time-domain thermo reflectance technique
Battaglia, J-L; Kusiak, A; Rossignol, C; Chigarev, N
2007-01-01
The time domain thermo reflectance (TDTR) is widely used in the field of acoustic and thermal characterization of thin layers at the nano and micro scale. In this paper, we propose to derive a simple analytical expression of the thermal diffusivity of the layer. This relation is based on the analytical solution of one-dimensional heat transfer in the medium using integral transforms. For metals, the two-temperature model shows that the capacitance effect at the short times is essentially governed by the electronic contribution
The ground state energy of 3He droplet in the LOCV framework
Modarres, M.; Motahari, S.; Rajabi, A.
2012-01-01
The (extended) lowest order constrained variational method was used to calculate the ground state energy of liquid helium 3 ( 3 He) droplets at zero temperature. Different types of density distribution profiles, such as the Gaussian, the Quasi-Gaussian and the Woods-Saxon were used. It was shown that at least, on average, near 20 3 He atoms are needed to get the bound state for 3 He liquid droplet. Depending on the choice of the density profiles and the atomic radius of 3 He, the above estimate can increase to 300. Our calculated ground state energy and the number of atoms in liquid 3 He droplet were compared with those of Variational Monte Carlo method, Diffusion Monte Carlo method and Density Functional Theory, for which a reasonable agreement was found.
Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion.
Sims, James S
2017-12-28
In a previous work Sims and Hagstrom [J. Chem. Phys. 140, 224312 (2014)] reported Hylleraas-Configuration Interaction (Hy-CI) method variational calculations for the neutral atom and positive ion 1 S ground states of the beryllium isoelectronic sequence. The Li - ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li - ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li - which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was -7.500 776 596 hartree, indicating that 10 - 20 nh accuracy is attainable in Hy-CI and that convergence of the r 12 r 34 double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.
Dupuy, Nicolas; Casula, Michele
2018-04-01
By means of the Jastrow correlated antisymmetrized geminal power (JAGP) wave function and quantum Monte Carlo (QMC) methods, we study the ground state properties of the oligoacene series, up to the nonacene. The JAGP is the accurate variational realization of the resonating-valence-bond (RVB) ansatz proposed by Pauling and Wheland to describe aromatic compounds. We show that the long-ranged RVB correlations built in the acenes' ground state are detrimental for the occurrence of open-shell diradical or polyradical instabilities, previously found by lower-level theories. We substantiate our outcome by a direct comparison with another wave function, tailored to be an open-shell singlet (OSS) for long-enough acenes. By comparing on the same footing the RVB and OSS wave functions, both optimized at a variational QMC level and further projected by the lattice regularized diffusion Monte Carlo method, we prove that the RVB wave function has always a lower variational energy and better nodes than the OSS, for all molecular species considered in this work. The entangled multi-reference RVB state acts against the electron edge localization implied by the OSS wave function and weakens the diradical tendency for higher oligoacenes. These properties are reflected by several descriptors, including wave function parameters, bond length alternation, aromatic indices, and spin-spin correlation functions. In this context, we propose a new aromatic index estimator suitable for geminal wave functions. For the largest acenes taken into account, the long-range decay of the charge-charge correlation functions is compatible with a quasi-metallic behavior.
Siozos, Panagiotis; Philippidis, Aggelos; Anglos, Demetrios
2017-11-01
A novel, portable spectrometer, combining two analytical techniques, laser-induced breakdown spectroscopy (LIBS) and diffuse reflectance spectroscopy, was developed with the aim to provide an enhanced instrumental and methodological approach with regard to the analysis of pigments in objects of cultural heritage. Technical details about the hybrid spectrometer and its operation are presented and examples are given relevant to the analysis of paint materials. Both LIBS and diffuse reflectance spectra in the visible and part of the near infrared, corresponding to several neat mineral pigment samples, were recorded and the complementary information was used to effectively distinguish different types of pigments even if they had similar colour or elemental composition. The spectrometer was also employed in the analysis of different paints on the surface of an ancient pottery sherd demonstrating the capabilities of the proposed hybrid diagnostic approach. Despite its instrumental simplicity and compact size, the spectrometer is capable of supporting analytical campaigns relevant to archaeological, historical or art historical investigations, particularly when quick data acquisition is required in the context of surveys of large numbers of objects and samples.
Liu, Yan-de; Ying, Yi-bin; Fu, Xia-ping
2005-11-01
The nondestructive method for quantifying sugar content (SC) and available acid (VA) of intact apples using diffuse near infrared reflectance and optical fiber sensing techniques were explored in the present research. The standard sample sets and prediction models were established by partial least squares analysis (PLS). A total of 120 Shandong Fuji apples were tested in the wave number of 12,500 - 4000 cm(-1) using Fourier transform near infrared spectroscopy. The results of the research indicated that the nondestructive quantification of SC and VA, gave a high correlation coefficient 0.970 and 0.906, a low root mean square error of prediction (RMSEP) 0.272 and 0.056 2, a low root mean square error of calibration (RMSEC) 0.261 and 0.0677, and a small difference between RMSEP and RMSEC 0.011 a nd 0.0115. It was suggested that the diffuse nearinfrared reflectance technique be feasible for nondestructive determination of apple sugar content in the wave number range of 10,341 - 5461 cm(-1) and for available acid in the wave number range of 10,341 - 3818 cm(-1).
Blake, Thomas A.; Johnson, Timothy J.; Tonkyn, Russell G.; Forland, Brenda M.; Myers, Tanya L.; Brauer, Carolyn S.; Su, Yin-Fong; Bernacki, Bruce E.; Hanssen, Leonard; Gonzalez, Gerardo
2018-01-01
Infrared integrating sphere measurements of solid samples are important in providing reference data for contact, standoff and remote sensing applications. At the Pacific Northwest National Laboratory (PNNL) we have developed protocols to measure both the directional-hemispherical ( and diffuse (d) reflectances of powders, liquids, and disks of powders and solid materials using a commercially available, matte gold-coated integrating sphere and Fourier transform infrared spectrometer. Detailed descriptions of the sphere alignment and its use for making these reflectance measurements are given. Diffuse reflectance values were found to be dependent on the bidirectional reflection distribution function (BRDF) of the sample and the solid angle intercepted by the sphere’s specular exclusion port. To determine how well the sphere and protocols produce quantitative reflectance data, measurements were made of three diffuse and two specular standards prepared by the National institute of Standards and Technology (NIST, USA), LabSphere Infragold and Spectralon standards, hand-loaded sulfur and talc powder samples, and water. The five NIST standards behaved as expected: the three diffuse standards had a high degree of “diffuseness,” d/ = D > 0.9, whereas the two specular standards had D ≤ 0.03. The average absolute differences between the NIST and PNNL measurements of the NIST standards for both directional-hemispherical and diffuse reflectances are on the order of 0.01 reflectance units. Other quantitative differences between the PNNL-measured and calibration (where available) or literature reflectance values for these standards and materials are given and the possible origins of discrepancies are discussed. Random uncertainties and estimates of systematic uncertainties are presented. Corrections necessary to provide better agreement between the PNNL reflectance values as measured for the NIST standards and the NIST reflectance values for these same standards are also
Objective and Subjective Evaluation of Reflecting and Diffusing Surfaces in Auditoria
Cox, Trevor John
Available from UMI in association with The British Library. Requires signed TDF. The performance of reflectors and diffusers used in auditoria have been evaluated both objectively and subjectively. Two accurate systems have been developed to measure the scattering from surfaces via the cross correlation function. These have been used to measure the scattering from plane panels, curved panels and quadratic residue diffusers (QRDs). The scattering measurements have been used to test theoretical prediction methods based on the Helmholtz-Kirchhoff integral equation. Accurate prediction methods were found for all surfaces tested. The limitations of the more approximate methods have been defined. The assumptions behind Schroeder's design of the QRD have been tested and the local reacting admittance assumption found to be valid over a wide frequency range. It was found that the QRD only produces uniform scattering at low frequencies. For an on-axis source the scattering from a curved panel was as good as from a QRD. For an oblique source the QRD produced much more uniform scattering than the curved panel. The subjective measurements evaluated the smallest perceivable change in the early sound field, the part most influenced by reflectors and diffusers. A natural sounding simulation of a concert hall field within an anechoic chamber was used. Standard objective parameters were reasonable values when compared to values found in real halls and subjective preference measurements. A difference limen was measured for early lateral energy fraction (.048 +/-.005); inter aural cross correlation (.075 +/-.008); clarity index (.67 +/-.13 dB); and centre time (8.6 +/- 1.6 ms). It was found that: (i) when changes are made to diffusers and reflectors, changes in spatial impression will usually be larger than those in clarity; and (ii) acousticians can gain most by paying attention to lateral sound in auditoria. It was also found that: (i) diffuse reflections in the early sound field
In this research, the inverse algorithm for estimating optical properties of food and biological materials from spatially-resolved diffuse reflectance was optimized in terms of data smoothing, normalization and spatial region of reflectance profile for curve fitting. Monte Carlo simulation was used ...
Gupta, Ajay; Chakravarty, Sajoy; Gupta, Mukul; Horisberger, M.; Rueffer, Rudolf; Wille, Hans-Christian; Leupold, Olaf
2005-01-01
It is demonstrated that nuclear resonance reflectivity from isotopic multilayers can be used to do accurate measurements of self diffusion of iron in thin film samples. Diffusion lengths down to ∼ 1A 0 can be measured. The technique has been used to measure the self-diffusion of iron in FeNZr nanocrystalline alloys. The activation energy for self-diffusion of iron is found to be 0.8% ± 0.01 eV while the pre-exponential factor is 3.54 x 10 13 m 2 /s. (author)
Utilizing Diffuse Reflection to Increase the Efficiency of Luminescent Solar Concentrators
Bowser, Seth; Weible, Seth; Solomon, Joel; Schrecengost, Jonathan; Wittmershaus, Bruce
A luminescent solar concentrator (LSC) consists of a high index solid plate containing a fluorescent material that converts sunlight into fluorescence. Utilizing total internal reflection, the LSC collects and concentrates the fluorescence at the plate's edges where it is converted into electricity via photovoltaic solar cells. The lower production costs of LSCs make them an attractive alternative to photovoltaic solar cells. To optimize an LSC's efficiency, a white diffusive surface (background) is positioned behind it. The background allows sunlight transmitted in the first pass to be reflected back through the LSC providing a second chance for absorption. Our research examines how the LSC's performance is affected by changing the distance between the white background and the LSC. An automated linear motion apparatus was engineered to precisely measure this distance and the LSC's electrical current, simultaneously. LSC plates, with and without the presence of fluorescent material and in an isolated environment, showed a maximum current at a distance greater than zero. Further experimentation has proved that the optimal distance results from the background's optical properties and how the reflected light enters the LSC. This material is based upon work supported by the National Science Foundation under Grant Number NSF-ECCS-1306157.
Probing quantum frustrated systems via factorization of the ground state.
Giampaolo, Salvatore M; Adesso, Gerardo; Illuminati, Fabrizio
2010-05-21
The existence of definite orders in frustrated quantum systems is related rigorously to the occurrence of fully factorized ground states below a threshold value of the frustration. Ground-state separability thus provides a natural measure of frustration: strongly frustrated systems are those that cannot accommodate for classical-like solutions. The exact form of the factorized ground states and the critical frustration are determined for various classes of nonexactly solvable spin models with different spatial ranges of the interactions. For weak frustration, the existence of disentangling transitions determines the range of applicability of mean-field descriptions in biological and physical problems such as stochastic gene expression and the stability of long-period modulated structures.
Final report on the key comparison CCPR-K5: Spectral diffuse reflectance
Nadal, Maria; Eckerle, Kenneth L.; Early, Edward A.; Ohno, Yoshi
2013-01-01
The CCPR K5 key comparison on spectral diffuse reflectance was carried out in the framework of the CIPM Mutual Recognition Arrangement, by 13 national metrology institutes (MMIs) as participants. The participants were CSIR-NML (South Africa), HUT (Finland), IFA-CSIC (Spain), KRISS (Republic of Korea), MSL (New Zealand), NIM (China), NIST (United States of America), NMIJ (Japan), NPL (United Kingdom), NRC (Canada), OMH (Hungary), PTB (Germany) and VNIIOFI (Russia Federation). NIST (USA) piloted the comparison. The aim of this comparison was to check the agreement of measurement of the spectral diffuse reflectance among participants, using the measurement geometry of d/0 or 0/d in the wavelength range of 360 nm to 820 nm at 20 nm increment. The comparison was a star type comparison with the samples provided by the pilot laboratory and with the measurement sequence: Pilot-Participant-Pilot. Spectralon and matte white ceramic tiles were used as the transfer standards. Each participant received three of each type of sample and at least one sample of each type was measured three times on three separate days, and the other two samples were measured once. The report presents the description of the measurement facilities, procedures and uncertainties of all the participants as well as the results of the comparison. Measurement results from the participants and their associated uncertainties were analyzed in accordance with the Guidelines for CCPR Key Comparison Report Preparation, using weighted mean with cut-off. For the calculation of the Key Comparison Reference Value (KCRV), as agreed by the participants, the data of both samples were used for the 460 nm to 820 nm region and only the data of the Spectralon samples were used in the spectral region of 360 nm to 440 nm. The unilateral degrees of equivalence (DoE) calculated for each participant are mostly consistent within the uncertainty (k = 2) of the DoE. This international comparison of spectral diffuse reflectance
Ground-state fidelity in the BCS-BEC crossover
Khan, Ayan; Pieri, Pierbiagio
2009-01-01
The ground-state fidelity has been introduced recently as a tool to investigate quantum phase transitions. Here, we apply this concept in the context of a crossover problem. Specifically, we calculate the fidelity susceptibility for the BCS ground-state wave function, when the intensity of the fermionic attraction is varied from weak to strong in an interacting Fermi system, through the BCS-Bose-Einstein Condensation crossover. Results are presented for contact and finite-range attractive potentials and for both continuum and lattice models. We conclude that the fidelity susceptibility can be useful also in the context of crossover problems.
Ground state correlations and structure of odd spherical nuclei
Mishev, S.; Voronov, V. V.
2006-01-01
It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides the ground state correlations due to the quasiparticle interaction in the ground state influence the single particle fragmentation as well. In this paper, we generalize the basic QPM equations to account for both mentioned effects. As an illustration of our approach, calculations on the structure of the low-lying states in "1"3"1Ba have been performed.
Ground state correlations and structure of odd spherical nuclei
Mishev, S.; Voronov, V.V.
2008-01-01
It is well known that the Pauli principle plays a substantial role at low energies because the phonon operators are not ideal boson operators. Calculating the exact commutators between the quasiparticle and phonon operators one can take into account the Pauli principle corrections. Besides, the ground state correlations due to the quasiparticle interaction in the ground state influence the single-particle fragmentation as well. In this paper, we generalize the basic equations of the quasiparticle-phonon nuclear model to account for both effects mentioned. As an illustration of our approach, calculations on the structure of the low-lying states in 133 Ba have been performed
Measurement of the ground-state hyperfine splitting of antihydrogen
Juhász, B; Federmann, S
2011-01-01
The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, consisting of a cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of ~10−7. The first preliminary measurements of the hyperfine transitions will start in 2011.
Sirisomboon, Panmanas; Chowbankrang, Rawiphan; Williams, Phil
2012-05-01
Near-infrared spectroscopy in diffuse reflection mode was used to evaluate the apparent viscosity of Para rubber field latex and concentrated latex over the wavelength range of 1100 to 2500 nm, using partial least square regression (PLSR). The model with ten principal components (PCs) developed using the raw spectra accurately predicted the apparent viscosity with correlation coefficient (r), standard error of prediction (SEP), and bias of 0.974, 8.6 cP, and -0.4 cP, respectively. The ratio of the SEP to the standard deviation (RPD) and the ratio of the SEP to the range (RER) for the prediction were 4.4 and 16.7, respectively. Therefore, the model can be used for measurement of the apparent viscosity of field latex and concentrated latex in quality assurance and process control in the factory.
Loss Aversion Reflects Information Accumulation, Not Bias: A Drift-Diffusion Model Study.
Clay, Summer N; Clithero, John A; Harris, Alison M; Reed, Catherine L
2017-01-01
Defined as increased sensitivity to losses, loss aversion is often conceptualized as a cognitive bias. However, findings that loss aversion has an attentional or emotional regulation component suggest that it may instead reflect differences in information processing. To distinguish these alternatives, we applied the drift-diffusion model (DDM) to choice and response time (RT) data in a card gambling task with unknown risk distributions. Loss aversion was measured separately for each participant. Dividing the participants into terciles based on loss aversion estimates, we found that the most loss-averse group showed a significantly lower drift rate than the other two groups, indicating overall slower uptake of information. In contrast, neither the starting bias nor the threshold separation (barrier) varied by group, suggesting that decision thresholds are not affected by loss aversion. These results shed new light on the cognitive mechanisms underlying loss aversion, consistent with an account based on information accumulation.
Diffuse Reflectance Spectroscopy of Hidden Objects. Part II: Recovery of a Target Spectrum.
Pomerantsev, Alexey L; Rodionova, Oxana Ye; Skvortsov, Alexej N
2017-08-01
In this study, we consider the reconstruction of a diffuse reflectance near-infrared spectrum of an object (target spectrum) in case the object is covered by an interfering absorbing and scattering layer. Recovery is performed using a new empirical method, which was developed in our previous study. We focus on a system, which consists of several layers of polyethylene (PE) film and underlayer objects with different spectral features. The spectral contribution of the interfering layer is modeled by a three-component two-parameter multivariate curve resolution (MCR) model, which was built and calibrated using spectrally flat objects. We show that this model is applicable to real objects with non-uniform spectra. Ultimately, the target spectrum can be reconstructed from a single spectrum of the covered target. With calculation methods, we are able to recover quite accurately the spectrum of a target even when the object is covered by 0.7 mm of PE.
Rapid determination of ions by combined solid-phase extraction--diffuse reflectance spectroscopy
Fritz, James S.; Arena, Matteo P.; Steiner, Steven A.; Porter, Marc D.
2003-01-01
We introduce colorimetric solid-phase extraction (C-SPE) for the rapid determination of selected ions. This new technique links the exhaustive concentration of an analyte by SPE onto a membrane disk surface for quantitative measurement with a hand-held diffuse reflectance spectrometer. The concentration/measurement procedure is complete in approximately 1 min and can be performed almost anywhere. This method has been used to monitor iodine and iodide in spacecraft water in the 0.1-5.0 ppm range and silver(I) in the range of 5.0-1000 microg/l. Applications to the trace analysis of copper(II), nickel(II), iron(III) and chromium(VI) are described. Studies on the mechanism of extraction showed that impregnation of the disk with a surfactant as well as a complexing reagent results in uptake of additional water, which markedly improves the extraction efficiency.
Vidovič, Luka; Milanič, Matija; Majaron, Boris
2015-07-01
We combine pulsed photothermal radiometry (PPTR) depth profiling with diffuse reflectance spectroscopy (DRS) measurements for a comprehensive analysis of bruise evolution in vivo. While PPTR enables extraction of detailed depth distribution and concentration profiles of selected absorbers (e.g. melanin, hemoglobin), DRS provides information in a wide range of visible wavelengths and thus offers an additional insight into dynamics of the hemoglobin degradation products. Combining the two approaches enables us to quantitatively characterize bruise evolution dynamics. Our results indicate temporal variations of the bruise evolution parameters in the course of bruise self-healing process. The obtained parameter values and trends represent a basis for a future development of an objective technique for bruise age determination.
Verdel, Nina; Marin, Ana; Vidovič, Luka; Milanič, Matija; Majaron, Boris
2017-07-01
We present a novel methodology for quantitative analysis of hemodynamics in human skin in vivo. Our approach combines pulsed photothermal radiometry (i.e., time-resolved measurements of midinfrared emission from sample surface after exposure to a short light pulse) and diffuse reflectance spectroscopy in visible part of the spectrum. Experimental data are fitted with predictions of a numerical model of light transport in a four-layer skin model (i.e., inverse Monte Carlo), which allows assessment of the layer thicknesses, chromophore contents (e.g., melanin, oxy- and deoxy-hemoglobin), as well as scattering properties. The performance is tested in comparison analysis of healthy skin before and during application of a blood pressure cuff (at 200 mm Hg) for 5 minutes.
Mowla, Alireza; Taimre, Thomas; Lim, Yah L.; Bertling, Karl; Wilson, Stephen J.; Prow, Tarl W.; Soyer, H. P.; Rakić, Aleksandar D.
2016-04-01
We propose a compact, self-aligned, low-cost, and versatile infrared diffuse-reflectance laser imaging system using a laser feedback interferometry technique with possible applications in in vivo biological tissue imaging and skin cancer detection. We examine the proposed technique experimentally using a three-layer agar skin phantom. A cylindrical region with a scattering rate lower than that of the surrounding normal tissue was used as a model for a non-melanoma skin tumour. The same structure was implemented in a Monte Carlo computational model. The experimental results agree well with the Monte Carlo simulations validating the theoretical basis of the technique. Results prove the applicability of the proposed technique for biological tissue imaging, with the capability of depth sectioning and a penetration depth of well over 1.2 mm into the skin phantom.
Loss Aversion Reflects Information Accumulation, Not Bias: A Drift-Diffusion Model Study
Summer N. Clay
2017-10-01
Full Text Available Defined as increased sensitivity to losses, loss aversion is often conceptualized as a cognitive bias. However, findings that loss aversion has an attentional or emotional regulation component suggest that it may instead reflect differences in information processing. To distinguish these alternatives, we applied the drift-diffusion model (DDM to choice and response time (RT data in a card gambling task with unknown risk distributions. Loss aversion was measured separately for each participant. Dividing the participants into terciles based on loss aversion estimates, we found that the most loss-averse group showed a significantly lower drift rate than the other two groups, indicating overall slower uptake of information. In contrast, neither the starting bias nor the threshold separation (barrier varied by group, suggesting that decision thresholds are not affected by loss aversion. These results shed new light on the cognitive mechanisms underlying loss aversion, consistent with an account based on information accumulation.
Vishwanath, Karthik; Jiang, Shudong; Gunn, Jason R.; Marra, Kayla; Andreozzi, Jacqueline M.; Pogue, Brian W.
2016-02-01
Radiation therapy is often used as the preferred clinical treatment for control of localized head and neck cancer. However, during the course of treatment (6-8 weeks), feedback about functional and/or physiological changes within impacted tissue are not obtained, given the onerous financial and/or logistical burdens of scheduling MRI, PET or CT scans. Diffuse optical sensing is well suited to address this problem since the instrumentation can be made low-cost and portable while still being able to non-invasively provide information about vascular oxygenation in vivo. Here we report results from studies that employed an optical fiber-based portable diffuse reflectance spectroscopy (DRS) system to longitudinally monitor changes in tumor vasculature within two head and neck cancer cell lines (SCC-15 and FaDu) xenografted in the flanks of nude mice, in two separate experiments. Once the tumor volumes were 100mm3, 67% of animals received localized (electron beam) radiation therapy in five fractions (8Gy/day, for 5 days) while 33% of the animals served as controls. DRS measurements were obtained from each animal on each day of treatment and then for two weeks post-treatment. Reflectance spectra were parametrized to extract total hemoglobin concentration and blood oxygen-saturation and the resulting time-trends of optical parameters appear to be dissimilar for the two cell-lines. These findings are also compared to previous animal experiments (using the FaDu line) that were irradiated using a photon beam radiotherapy protocol. These results and implications for the use of fiber-based DRS measurements made at local (irradiated) tumor site as a basis for identifying early radiotherapy-response are presented and discussed.
Nishidate, Izumi; Abdul, Wares MD.; Ohtsu, Mizuki; Nakano, Kazuya; Haneishi, Hideaki
2018-02-01
We propose a method to estimate transcutaneous bilirubin, hemoglobin, and melanin based on the diffuse reflectance spectroscopy. In the proposed method, the Monte Carlo simulation-based multiple regression analysis for an absorbance spectrum in the visible wavelength region (460-590 nm) is used to specify the concentrations of bilirubin (Cbil), oxygenated hemoglobin (Coh), deoxygenated hemoglobin (Cdh), and melanin (Cm). Using the absorbance spectrum calculated from the measured diffuse reflectance spectrum as a response variable and the extinction coefficients of bilirubin, oxygenated hemoglobin, deoxygenated hemoglobin, and melanin, as predictor variables, multiple regression analysis provides regression coefficients. Concentrations of bilirubin, oxygenated hemoglobin, deoxygenated hemoglobin, and melanin, are then determined from the regression coefficients using conversion vectors that are numerically deduced in advance by the Monte Carlo simulations for light transport in skin. Total hemoglobin concentration (Cth) and tissue oxygen saturation (StO2) are simply calculated from the oxygenated hemoglobin and deoxygenated hemoglobin. In vivo animal experiments with bile duct ligation in rats demonstrated that the estimated Cbil is increased after ligation of bile duct and reaches to around 20 mg/dl at 72 h after the onset of the ligation, which corresponds to the reference value of Cbil measured by a commercially available transcutaneous bilirubin meter. We also performed in vivo experiments with rats while varying the fraction of inspired oxygen (FiO2). Coh and Cdh decreased and increased, respectively, as FiO2 decreased. Consequently, StO2 was dramatically decreased. The results in this study indicate potential of the method for simultaneous evaluation of multiple chromophores in skin tissue.
Saito, Takahiro; Takahashi, Hiromi; Komatsu, Takashi
2006-02-01
The Retinex theory was first proposed by Land, and deals with separation of irradiance from reflectance in an observed image. The separation problem is an ill-posed problem. Land and others proposed various Retinex separation algorithms. Recently, Kimmel and others proposed a variational framework that unifies the previous Retinex algorithms such as the Poisson-equation-type Retinex algorithms developed by Horn and others, and presented a Retinex separation algorithm with the time-evolution of a linear diffusion process. However, the Kimmel's separation algorithm cannot achieve physically rational separation, if true irradiance varies among color channels. To cope with this problem, we introduce a nonlinear diffusion process into the time-evolution. Moreover, as to its extension to color images, we present two approaches to treat color channels: the independent approach to treat each color channel separately and the collective approach to treat all color channels collectively. The latter approach outperforms the former. Furthermore, we apply our separation algorithm to a high quality chroma key in which before combining a foreground frame and a background frame into an output image a color of each pixel in the foreground frame are spatially adaptively corrected through transformation of the separated irradiance. Experiments demonstrate superiority of our separation algorithm over the Kimmel's separation algorithm.
Bae, Hyeyeol; Yoshida, Soichiro; Matsuoka, Yoh; Nakajima, Hiroshi; Ito, Eisaku; Tanaka, Hiroshi; Oya, Miyako; Nakayama, Takayuki; Takeshita, Hideki; Kijima, Toshiki; Ishioka, Junichiro; Numao, Noboru; Koga, Fumitaka; Saito, Kazutaka; Akashi, Takumi; Fujii, Yasuhisa; Kihara, Kazunori
2014-03-01
To assess whether there is an association between the apparent diffusion coefficient (ADC) value and the pathological characteristics of prostate cancer. The study cohort consisted of 29 consecutive patients with prostate cancer treated with radical prostatectomy. All patients underwent diffusion-weighted MRI before the prostate biopsy. In 42 tumor foci, the associations of the ADC values with the clinicopathological characteristics and Ki-67 labeling index (LI) were analyzed. High-grade cancers (Gleason score [GS] ≥ 4 + 3), larger cancers (maximum diameter (MD) ≥ 16 mm), and highly proliferating cancers (Ki-67 LI ≥ 4.43 %) had significantly lower ADC values, respectively (P value according to age, prostate-specific antigen, presence of extra-prostatic extension, and intra-tumoral stroma proportion. Multivariate analysis showed that GS, Ki-67 LI, and MD had independent and significant correlations with ADC value (P value to predict high-grade cancer foci are 81.8 and 93.5 %, respectively. A low ADC value reflects the morphological and biological features of prostate cancer. Analyzing the ADC value may make it possible to more precisely predict the cancer aggressiveness of each focus before treatment.
Ground-state electronic structure of actinide monocarbides and mononitrides
Petit, Leon; Svane, Axel; Szotek, Z.
2009-01-01
The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually increa...
A Ground State Tri-pí-Methane Rearrangement
Zimmerman, H. E.; Církva, Vladimír; Jiang, L.
2000-01-01
Roč. 41, č. 49 (2000), s. 9585-9587 ISSN 0040-4039 Institutional research plan: CEZ:AV0Z4072921 Keywords : tri-pi-methane * ground state Subject RIV: CC - Organic Chemistry Impact factor: 2.558, year: 2000
Calculations of the ground state of 16O
Pieper, S.C.
1989-01-01
One of the central problems in nuclear physics is the description of nuclei as systems of nucleons interacting via realistic potentials. There are two main aspects of this problem: specification of the Hamiltonian, and calculation of the ground states of nuclei with the given interaction. Realistic interactions must contain both two- and three-nucleon potentials and these potentials have a complicated non-central operator structure consisting, for example, of spin, isospin and tensor dependences. This structure results in formidable many-body problems in the computation of the ground states of nuclei. At present, reliable solutions of the Faddeev equations for the A = 3 nuclei with such interactions are routine. Recently, Carlson has made an essentially exact GFMC calculation of the He ground state using just a two-nucleon interaction, and there are reliable variational calculations for more complete potential models. Nuclear matter calculations can also be made with reasonable reliability. However, there have been very few calculations of nuclei with A > 5 using realistic interactions, and none with a modern three-nucleon interaction. In the present paper I present a new technique for variational calculations for such nuclei and apply it to the ground state of 16 O. 15 refs., 2 figs., 3 tabs
Ground state energy of a polaron in a superlattice
Mensah, S.Y.; Allotey, F.K.A.; Nkrumah, G.; Mensah, N.G.
2000-10-01
The ground state energy of a polaron in a superlattice was calculated using the double-time Green functions. The effective mass of the polaron along the planes perpendicular to the superlattice axis was also calculated. The dependence of the ground state energy and the effective mass along the planes perpendicular to the superlattice axis on the electron-phonon coupling constant α and on the superlattice parameters (i.e. the superlattice period d and the bandwidth Δ) were studied. It was observed that if an infinite square well potential is assumed, the ground state energy of the polaron decreases (i.e. becomes more negative) with increasing α and d, but increases with increasing Δ. For small values of α, the polaron ground state energy varies slowly with Δ, becoming approximately constant for large Δ. The effective mass along the planes perpendicular to the superlattice axis was found to be approximately equal to the mass of an electron for all typical values of α, d and Δ. (author)
Observation of Hyperfine Transitions in Trapped Ground-State Antihydrogen
Olin, Arthur
2015-01-01
This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4~parts~in~$10^3$. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.
Search for C+ C clustering in Mg ground state
2017-01-04
Jan 4, 2017 ... Finite-range knockout theory predictions were much larger for (12C,212C) reaction, indicating a very small 12C−12C clustering in 24Mg. (g.s.) . Our present results contradict most of the proposed heavy cluster (12C+12C) structure models for the ground state of 24Mg. Keywords. Direct nuclear reactions ...
Fast Preparation of Critical Ground States Using Superluminal Fronts
Agarwal, Kartiek; Bhatt, R. N.; Sondhi, S. L.
2018-05-01
We propose a spatiotemporal quench protocol that allows for the fast preparation of ground states of gapless models with Lorentz invariance. Assuming the system initially resides in the ground state of a corresponding massive model, we show that a superluminally moving "front" that locally quenches the mass, leaves behind it (in space) a state arbitrarily close to the ground state of the gapless model. Importantly, our protocol takes time O (L ) to produce the ground state of a system of size ˜Ld (d spatial dimensions), while a fully adiabatic protocol requires time ˜O (L2) to produce a state with exponential accuracy in L . The physics of the dynamical problem can be understood in terms of relativistic rarefaction of excitations generated by the mass front. We provide proof of concept by solving the proposed quench exactly for a system of free bosons in arbitrary dimensions, and for free fermions in d =1 . We discuss the role of interactions and UV effects on the free-theory idealization, before numerically illustrating the usefulness of the approach via simulations on the quantum Heisenberg spin chain.
Entanglement of two ground state neutral atoms using Rydberg blockade
Miroshnychenko, Yevhen; Browaeys, Antoine; Evellin, Charles
2011-01-01
We report on our recent progress in trapping and manipulation of internal states of single neutral rubidium atoms in optical tweezers. We demonstrate the creation of an entangled state between two ground state atoms trapped in separate tweezers using the effect of Rydberg blockade. The quality...... of the entanglement is measured using global rotations of the internal states of both atoms....
α-clustering in the ground state of 40Ca
Michel, F.
1976-01-01
The anomalous large angle scattering observed in 40 Ca(α, α) is studied in the frame of a semi-microscopic model taking into account the presence of α-correlations in the ground state of 40 Ca. The calculations, performed between 18 and 29 MeV, assert the potential, non resonant nature of the phenomenon. (Auth.)
Ground states of the massless Derezinski-Gerard model
Ohkubo, Atsushi
2009-01-01
We consider the massless Derezinski-Gerard model introduced by Derezinski and Gerard in 1999. We give a sufficient condition for the existence of a ground state of the massless Derezinski-Gerard model without the assumption that the Hamiltonian of particles has compact resolvent.
Magnetic excitons in singlet-ground-state ferromagnets
Birgeneau, R.J.; Als-Nielsen, Jens Aage; Bucher, E.
1971-01-01
The authors report measurements of the dispersion of singlet-triplet magnetic excitons as a function of temperature in the singlet-ground-state ferromagnets fcc Pr and Pr3Tl. Well-defined excitons are observed in both the ferromagnetic and paramagnetic regions, but with energies which are nearly...
Correlation induced paramagnetic ground state in FeAl
Mohn, P.; Persson, C.; Blaha, P.; Schwarz, K.; Novák, Pavel; Eschrig, H.
2001-01-01
Roč. 87, č. 19 (2001), s. 196401-1-196401-4 ISSN 0031-9007 Institutional research plan: CEZ:AV0Z1010914 Keywords : FeAl * paramagnetic ground state Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 6.668, year: 2001
Observation of hyperfine transitions in trapped ground-state antihydrogen
Collaboration: A. Olin for the ALPHA Collaboration
2015-08-15
This paper discusses the first observation of stimulated magnetic resonance transitions between the hyperfine levels of trapped ground state atomic antihydrogen, confirming its presence in the ALPHA apparatus. Our observations show that these transitions are consistent with the values in hydrogen to within 4 parts in 10{sup 3}. Simulations of the trapped antiatoms in a microwave field are consistent with our measurements.
Metin, Baris; Roeyers, Herbert; Wiersema, Jan R; van der Meere, Jaap J; Thompson, Margaret; Sonuga-Barke, Edmund
2013-03-01
Attention-deficit/hyperactivity disorder (ADHD) is associated with performance deficits across a broad range of tasks. Although individual tasks are designed to tap specific cognitive functions (e.g., memory, inhibition, planning, etc.), these deficits could also reflect general effects related to either inefficient or impulsive information processing or both. These two components cannot be isolated from each other on the basis of classical analysis in which mean reaction time (RT) and mean accuracy are handled separately. Seventy children with a diagnosis of combined type ADHD and 50 healthy controls (between 6 and 17 years) performed two tasks: a simple two-choice RT (2-CRT) task and a conflict control task (CCT) that required higher levels of executive control. RT and errors were analyzed using the Ratcliff diffusion model, which divides decisional time into separate estimates of information processing efficiency (called "drift rate") and speed-accuracy tradeoff (SATO, called "boundary"). The model also provides an estimate of general nondecisional time. Results were the same for both tasks independent of executive load. ADHD was associated with lower drift rate and less nondecisional time. The groups did not differ in terms of boundary parameter estimates. RT and accuracy performance in ADHD appears to reflect inefficient rather than impulsive information processing, an effect independent of executive function load. The results are consistent with models in which basic information processing deficits make an important contribution to the ADHD cognitive phenotype. PsycINFO Database Record (c) 2013 APA, all rights reserved.
Pattamadilok, Bensachee; Devpura, Suneetha; Syed, Zain U; Agbai, Oma N; Vemulapalli, Pranita; Henderson, Marsha; Rehse, Steven J; Mahmoud, Bassel H; Lim, Henry W; Naik, Ratna; Hamzavi, Iltefat H
2012-08-01
Tristimulus colorimetry and diffuse reflectance spectroscopy (DRS) are white-light skin reflectance techniques used to measure the intensity of skin pigmentation. The tristimulus colorimeter is an instrument that measures a perceived color and the DRS instrument measures biological chromophores of the skin, including oxy- and deoxyhemoglobin, melanin and scattering. Data gathered from these tools can be used to understand morphological changes induced in skin chromophores due to conditions of the skin or their treatments. The purpose of this study was to evaluate the use of these two instruments in color measurements of acanthosis nigricans (AN) lesions. Eight patients with hyperinsulinemia and clinically diagnosable AN were seen monthly. Skin pigmentation was measured at three sites: the inner forearm, the medial aspect of the posterior neck, and anterior neck unaffected by AN. Of the three, measured tristimulus L*a*b* color parameters, the luminosity parameter L* was found to most reliably distinguish lesion from normally pigmented skin. The DRS instrument was able to characterize a lesion on the basis of the calculated melanin concentration, though melanin is a weak indicator of skin change and not a reliable measure to be used independently. Calculated oxyhemoglobin and deoxyhemoglobin concentrations were not found to be reliable indicators of AN. Tristimulus colorimetry may provide reliable methods for respectively quantifying and characterizing the objective color change in AN, while DRS may be useful in characterizing changes in skin melanin content associated with this skin condition. © 2012 John Wiley & Sons A/S.
Impact of one-layer assumption on diffuse reflectance spectroscopy of skin
Hennessy, Ricky; Markey, Mia K.; Tunnell, James W.
2015-02-01
Diffuse reflectance spectroscopy (DRS) can be used to noninvasively measure skin properties. To extract skin properties from DRS spectra, you need a model that relates the reflectance to the tissue properties. Most models are based on the assumption that skin is homogenous. In reality, skin is composed of multiple layers, and the homogeneity assumption can lead to errors. In this study, we analyze the errors caused by the homogeneity assumption. This is accomplished by creating realistic skin spectra using a computational model, then extracting properties from those spectra using a one-layer model. The extracted parameters are then compared to the parameters used to create the modeled spectra. We used a wavelength range of 400 to 750 nm and a source detector separation of 250 μm. Our results show that use of a one-layer skin model causes underestimation of hemoglobin concentration [Hb] and melanin concentration [mel]. Additionally, the magnitude of the error is dependent on epidermal thickness. The one-layer assumption also causes [Hb] and [mel] to be correlated. Oxygen saturation is overestimated when it is below 50% and underestimated when it is above 50%. We also found that the vessel radius factor used to account for pigment packaging is correlated with epidermal thickness.
Subochev, Pavel V.; Orlova, Anna G.; Turchin, Ilya V.
2017-03-01
We will present reflection-mode bioimaging system providing complementary optical, photoacsoutic and acoustic measurements by acoustic detector after each laser pulse with 2kHz repetition rate. The photons absorbed within the biological tissue provide optoacoustic (OA) signals, the photons absorbed by the external electrode of a detector provide the measurable diffuse reflectance (DR) from the sample and the probing ultrasonic (US) pulse. To demonstrate the in vivo capabilities of the system we performed complementary DR/OA/US imaging of small laboratory animals and human palm with 3.5mm/50μm/35μm lateral resolution at up to 3 mm diagnostic depth. Functional OA and DR imaging demonstrated the levels of tissue vascularization and blood supply. Structural US imaging was essential for understanding the position of vessels and zones with different perfusion. Before BiOS-2017 we plan to accomplish more in vivo experiments validating the developed triple-modality system as diagnostic tool to detect vascularization as well as mechanisms of vascular changes when monitoring response to therapy.
Zam, Azhar; Stelzle, Florian; Tangermann-Gerk, Katja; Adler, Werner; Nkenke, Emeka; Schmidt, Michael; Douplik, Alexandre
2010-02-01
Remote laser surgery lacks of haptic feedback during the laser ablation of tissue. Hence, there is a risk of iatrogenic damage or destruction of anatomical structures like nerves or salivary glands. Diffuse reflectance spectroscopy provides a straightforward and simple approach for optical tissue differentiation. We measured diffuse reflectance from seven various tissue types ex vivo. We applied Linear Discriminant Analysis (LDA) to differentiate the seven tissue types and computed the area under the ROC curve (AUC). Special emphasis was taken on the identification of nerves and salivary glands as the most crucial tissue for maxillofacial surgery. The results show a promise for differentiating tissues as guidance for oral and maxillofacial laser surgery by means of diffuse reflectance.
High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb
Sirohi, Anshu; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Sheet, Goutam; Singh, Chandan K.; Kabir, Mukul; Thakur, Gohil S.; Haque, Zeba; Gupta, L. C.; Ganguli, Ashok K.
2016-01-01
CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (∼47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.
High spin polarization and the origin of unique ferromagnetic ground state in CuFeSb
Sirohi, Anshu; Saha, Preetha; Gayen, Sirshendu; Gaurav, Abhishek; Jyotsna, Shubhra; Sheet, Goutam, E-mail: goutam@iisermohali.ac.in [Department of Physical Sciences, Indian Institute of Science Education and Research Mohali, Sector 81, S. A. S. Nagar, Manauli PO 140306 (India); Singh, Chandan K.; Kabir, Mukul [Department of Physics, Indian Institute of Science Education and Research, Pune 411008 (India); Thakur, Gohil S.; Haque, Zeba; Gupta, L. C. [Department of Chemistry, Indian Institute of Technology, New Delhi 110016 (India); Ganguli, Ashok K. [Department of Chemistry, Indian Institute of Technology, New Delhi 110016 (India); Institute of Nano Science & Technology, Mohali 160064 (India)
2016-06-13
CuFeSb is isostructural to the ferro-pnictide and chalcogenide superconductors and it is one of the few materials in the family that are known to stabilize in a ferromagnetic ground state. Majority of the members of this family are either superconductors or antiferromagnets. Therefore, CuFeSb may be used as an ideal source of spin polarized current in spin-transport devices involving pnictide and the chalcogenide superconductors. However, for that the Fermi surface of CuFeSb needs to be sufficiently spin polarized. In this paper we report direct measurement of transport spin polarization in CuFeSb by spin-resolved Andreev reflection spectroscopy. From a number of measurements using multiple superconducting tips we found that the intrinsic transport spin polarization in CuFeSb is high (∼47%). In order to understand the unique ground state of CuFeSb and the origin of large spin polarization at the Fermi level, we have evaluated the spin-polarized band structure of CuFeSb through first principles calculations. Apart from supporting the observed 47% transport spin polarization, such calculations also indicate that the Sb-Fe-Sb angles and the height of Sb from the Fe plane are strikingly different for CuFeSb than the equivalent parameters in other members of the same family thereby explaining the origin of the unique ground state of CuFeSb.
Kumar, Alla S.; Clark, Joseph; Beyette, Fred R., Jr.
2009-02-01
Neonatal jaundice is a medical condition which occurs in newborns as a result of an imbalance between the production and elimination of bilirubin. The excess bilirubin in the blood stream diffuses into the surrounding tissue leading to a yellowing of the skin. As the bilirubin levels rise in the blood stream, there is a continuous exchange between the extra vascular bilirubin and bilirubin in the blood stream. Exposure to phototherapy alters the concentration of bilirubin in the vascular and extra vascular regions by causing bilirubin in the skin layers to be broken down. Thus, the relative concentration of extra vascular bilirubin is reduced leading to a diffusion of bilirubin out of the vascular region. Diffuse reflectance spectra from human skin contains physiological and structural information of the skin and nearby tissue. A diffuse reflectance spectrum must be captured before and after blanching in order to isolate the intravascular and extra vascular bilirubin. A new mathematical model is proposed with extra vascular bilirubin concentration taken into consideration along with other optical parameters in defining the diffuse reflectance spectrum from human skin. A nonlinear optimization algorithm has been adopted to extract the optical properties (including bilirubin concentration) from the skin reflectance spectrum. The new system model and nonlinear algorithm have been combined to enable extraction of Bilirubin concentrations within an average error of 10%.
Induced quadrupolar singlet ground state of praseodymium in a modulated pyrochlore
van Duijn, J.; Kim, K. H.; Hur, N.; Ruiz-Bustos, R.; Adroja, D. T.; Bridges, F.; Daoud-Aladine, A.; Fernandez-Alonso, F.; Wen, J. J.; Kearney, V.; Huang, Q. Z.; Cheong, S.-W.; Perring, T. G.; Broholm, C.
2017-09-01
The complex structure and magnetism of Pr2 -xBixRu2O7 was investigated by neutron scattering and extended x-ray absorption fine structure. Pr has an approximate doublet ground state and the first excited state is a singlet. While the B -site (Ru) is well ordered throughout, this is not the case for the A -site (Pr/Bi). A broadened distribution for the Pr-O2 bond length at low temperature indicates the Pr environment varies from site to site even for x =0 . The environment about the Bi site is highly disordered ostensibly due to the 6 s lone pairs on Bi3 +. Correspondingly, we find that the non-Kramers doublet ground-state degeneracy, otherwise anticipated for Pr in the pyrochlore structure, is lifted so as to produce a quadrupolar singlet ground state with a spatially varying energy gap. For x =0 , below TN, the Ru sublattice orders antiferromagnetically, with propagation vector k =(0 ,0 ,0 ) as for Y2Ru2O7 . No ordering associated with the Pr sublattice is observed down to 100 mK. The low-energy magnetic response of Pr2 -xBixRu2O7 features a broad spectrum of magnetic excitations associated with inhomogeneous splitting of the Pr quasidoublet ground state. For x =0 (x =0.97 ), the spectrum is temperature dependent (independent). It appears disorder associated with Bi alloying enhances the inhomogeneous Pr crystal-field level splitting so that intersite interactions become irrelevant for x =0.97 . The structural complexity for the A -site may be reflected in the hysteretic uniform magnetization of B -site ruthenium in the Néel phase.
Kubaschewski, O.
1983-01-01
The diffusion rate values of titanium, its compounds and alloys are summarized and tabulated. The individual chemical diffusion coefficients and self-diffusion coefficients of certain isotopes are given. Experimental methods are listed which were used for the determination of diffusion coefficients. Some values have been taken over from other studies. Also given are graphs showing the temperature dependences of diffusion and changes in the diffusion coefficient with concentration changes
Cluster expansion for ground states of local Hamiltonians
Alvise Bastianello
2016-08-01
Full Text Available A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates physical requirements inherited by locality as conditions on its cluster amplitudes. Applying a diagrammatic technique we derive the relation of these amplitudes to thermodynamic quantities and local observables. Moreover we derive a set of functional equations that determine the cluster amplitudes for a general Hamiltonian, verify the consistency with perturbation theory and discuss non-perturbative approaches. Lastly we verify the persistence of locality features of the cluster expansion under unitary evolution with a local Hamiltonian and provide applications to out-of-equilibrium problems: a simplified proof of equilibration to the GGE and a cumulant expansion for the statistics of work, for an interacting-to-free quantum quench.
Nuclear quadrupole moment of the 99Tc ground state
Errico, Leonardo; Darriba, German; Renteria, Mario; Tang Zhengning; Emmerich, Heike; Cottenier, Stefaan
2008-01-01
By combining first-principles calculations and existing nuclear magnetic resonance (NMR) experiments, we determine the quadrupole moment of the 9/2 + ground state of 99 Tc to be (-)0.14(3)b. This confirms the value of -0.129(20)b, which is currently believed to be the most reliable experimental determination, and disagrees with two earlier experimental values. We supply ab initio calculated electric-field gradients for Tc in YTc 2 and ZrTc 2 . If this calculated information would be combined with yet to be performed Tc-NMR experiments in these compounds, the error bar on the 99 Tc ground state quadrupole moment could be further reduced
Coherent Control of Ground State NaK Molecules
Yan, Zoe; Park, Jee Woo; Loh, Huanqian; Will, Sebastian; Zwierlein, Martin
2016-05-01
Ultracold dipolar molecules exhibit anisotropic, tunable, long-range interactions, making them attractive for the study of novel states of matter and quantum information processing. We demonstrate the creation and control of 23 Na40 K molecules in their rovibronic and hyperfine ground state. By applying microwaves, we drive coherent Rabi oscillations of spin-polarized molecules between the rotational ground state (J=0) and J=1. The control afforded by microwave manipulation allows us to pursue engineered dipolar interactions via microwave dressing. By driving a two-photon transition, we are also able to observe Ramsey fringes between different J=0 hyperfine states, with coherence times as long as 0.5s. The realization of long coherence times between different molecular states is crucial for applications in quantum information processing. NSF, AFOSR- MURI, Alfred P. Sloan Foundation, DARPA-OLE
Ground-state properties of a supersymmetric fermion chain
Fendley, Paul; Hagendorf, Christian
2011-01-01
We analyze the ground state of a strongly interacting fermion chain with a supersymmetry. We conjecture a number of exact results, such as a hidden duality between weak and strong couplings. By exploiting a scale-free property of the perturbative expansions, we find exact expressions for the order parameters, yielding the critical exponents. We show that the ground state of this fermion chain and another model in the same universality class, the XYZ chain along a line of couplings, are both written in terms of the same polynomials. We demonstrate this explicitly for up to N = 24 sites and provide consistency checks for large N. These polynomials satisfy a recursion relation related to the Painlevé VI differential equation and, using a scale-free property of these polynomials, we derive a simple and exact formula for their N→∞ limit
Dissociation energy of the ground state of NaH
Huang, Hsien-Yu; Lu, Tsai-Lien; Whang, Thou-Jen; Chang, Yung-Yung; Tsai, Chin-Chun
2010-01-01
The dissociation energy of the ground state of NaH was determined by analyzing the observed near dissociation rovibrational levels. These levels were reached by stimulated emission pumping and fluorescence depletion spectroscopy. A total of 114 rovibrational levels in the ranges 9≤v '' ≤21 and 1≤J '' ≤14 were assigned to the X 1 Σ + state of NaH. The highest vibrational level observed was only about 40 cm -1 from the dissociation limit in the ground state. One quasibound state, above the dissociation limit and confined by the centrifugal barrier, was observed. Determining the vibrational quantum number at dissociation v D from the highest four vibrational levels yielded the dissociation energy D e =15 815±5 cm -1 . Based on new observations and available data, a set of Dunham coefficients and the rotationless Rydberg-Klein-Rees curve were constructed. The effective potential curve and the quasibound states were discussed.
Three-body problem in the ground-state representation
Gonzalez, A.
1993-01-01
The ground-state probability density of a three-body system is used to construct a classical potential U whose minimum coincides exactly with the ground-state energy. The spectrum of excited states may approximately be obtained by imposing quasiclassical quantization conditions over the classical motion in U. We show nontrivial one-dimensional models in which either this quantization condition is exact or considerably improves the usual semiclassical quantization. For three-dimensional problems, the small-oscillation frequencies in states with total angular momentum L = 0 are computed. These frequencies could represent an improvement over the frequencies of triatomic molecules computed with the use of ordinary quasiclassics for the motion of the nuclei in the molecular term. By providing a semiclassical description of the first excited quantum states, the sketched approach rises some interesting questions such as, for example, the relevance (once again) of classical chaos to quantum mechanics
Ground state of the parallel double quantum dot system.
Zitko, Rok; Mravlje, Jernej; Haule, Kristjan
2012-02-10
We resolve the controversy regarding the ground state of the parallel double quantum dot system near half filling. The numerical renormalization group predicts an underscreened Kondo state with residual spin-1/2 magnetic moment, ln2 residual impurity entropy, and unitary conductance, while the Bethe ansatz solution predicts a fully screened impurity, regular Fermi-liquid ground state, and zero conductance. We calculate the impurity entropy of the system as a function of the temperature using the hybridization-expansion continuous-time quantum Monte Carlo technique, which is a numerically exact stochastic method, and find excellent agreement with the numerical renormalization group results. We show that the origin of the unconventional behavior in this model is the odd-symmetry "dark state" on the dots.
Harada, Takunori; Hayakawa, Hiroshi; Kuroda, Reiko
2008-07-01
We have designed and built a novel universal chiroptical spectrophotometer (UCS-2: J-800KCMF), which can carry out in situ chirality measurement of solid samples without any pretreatment, in the UV-vis region and with high relative efficiency. The instrument was designed to carry out transmittance and diffuse reflectance (DR) circular dichroism (CD) measurements simultaneously, thus housing two photomultipliers. It has a unique feature that light impinges on samples vertically so that loose powders can be measured by placing them on a flat sample holder in an integrating sphere. As is our first universal chiroptical spectrophotometer, UCS-1, two lock-in amplifiers are installed to remove artifact signals arising from macroscopic anisotropies which are unique to solid samples. High performance was achieved by theoretically analyzing and experimentally proven the effect of the photoelastic modulator position on the CD base line shifts, and by selecting high-quality optical and electric components. Measurement of microcrystallines of both enantiomers of ammonium camphorsulfonate by the DRCD mode gave reasonable results.
Baltussen, Elisabeth J. M.; Snaebjornsson, Petur; de Koning, Susan G. Brouwer; Sterenborg, Henricus J. C. M.; Aalbers, Arend G. J.; Kok, Niels; Beets, Geerard L.; Hendriks, Benno H. W.; Kuhlmann, Koert F. D.; Ruers, Theo J. M.
2017-10-01
Colorectal surgery is the standard treatment for patients with colorectal cancer. To overcome two of the main challenges, the circumferential resection margin and postoperative complications, real-time tissue assessment could be of great benefit during surgery. In this ex vivo study, diffuse reflectance spectroscopy (DRS) was used to differentiate tumor tissue from healthy surrounding tissues in patients with colorectal neoplasia. DRS spectra were obtained from tumor tissue, healthy colon, or rectal wall and fat tissue, for every patient. Data were randomly divided into training (80%) and test (20%) sets. After spectral band selection, the spectra were classified using a quadratic classifier and a linear support vector machine. Of the 38 included patients, 36 had colorectal cancer and 2 had an adenoma. When the classifiers were applied to the test set, colorectal cancer could be discriminated from healthy tissue with an overall accuracy of 0.95 (±0.03). This study demonstrates the possibility to separate colorectal cancer from healthy surrounding tissue by applying DRS. High classification accuracies were obtained both in homogeneous and inhomogeneous tissues. This is a fundamental step toward the development of a tool for real-time in vivo tissue assessment during colorectal surgery.
Exploiting Optical Contrasts for Cervical Precancer Diagnosis via Diffuse Reflectance Spectroscopy
Chang, Vivide Tuan-Chyan
Among women worldwide, cervical cancer is the third most common cancer with an incidence rate of 15.3 per 100,000 and a mortality rate of 7.8 per 100,000 women. This is largely attributed to the lack of infrastructure and resources in the developing countries to support the organized screening and diagnostic programs that are available to women in developed nations. Hence, there is a critical global need for a screening and diagnostic paradigm that is effective in low-resource settings. Various strategies are described to design an optical spectroscopic sensor capable of collecting reliable diffuse reflectance data to extract quantitative optical contrasts for cervical cancer screening and diagnosis. A scalable Monte Carlo based optical toolbox can be used to extract absorption and scattering contrasts from diffuse reflectance acquired in the cervix in vivo. [Total Hb] was shown to increase significantly in high-grade cervical intraepithelial neoplasia (CIN 2+), clinically the most important tissue grade to identify, compared to normal and low-grade intraepithelial neoplasia (CIN 1). Scattering was not significantly decreased in CIN 2+ versus normal and CIN 1, but was significantly decreased in CIN relative to normal cervical tissues. Immunohistochemistry via anti-CD34, which stains the endothelial cells that line blood vessels, was used to validate the observed absorption contrast. The concomitant increase in microvessel density and [total Hb] suggests that both are reactive to angiogenic forces from up-regulated expression of VEGF in CIN 2+. Masson's trichrome stain was used to assess collagen density changes associated with dysplastic transformation of the cervix, hypothesized as the dominant source of decreased scattering observed. Due to mismatch in optical and histological sampling, as well as the small sample size, collagen density and scattering did not change in a similar fashion with tissue grade. Dysplasia may also induce changes in cross-linking of
Prasanth, Chandra Sekhar; Betsy, Joseph; Subhash, Narayanan; Jayanthi, Jayaraj L.; Prasanthila, Janam
2012-03-01
In clinical diagnostic procedures, gingival inflammation is considered as the initial stage of periodontal breakdown. This is often detected clinically by bleeding on probing as it is an objective measure of inflammation. Since conventional diagnostic procedures have several inherent drawbacks, development of novel non-invasive diagnostic techniques assumes significance. This clinical study was carried out in 15 healthy volunteers and 25 patients to demonstrate the applicability of diffuse reflectance (DR) spectroscopy for quantification and discrimination of various stages of inflammatory conditions in periodontal disease. The DR spectra of diseased lesions recorded using a point monitoring system consisting of a tungsten halogen lamp and a fiber-optic spectrometer showed oxygenated hemoglobin absorption dips at 545 and 575 nm. Mean DR spectra on normalization shows marked differences between healthy and different stages of gingival inflammation. Among the various DR intensity ratios investigated, involving oxy Hb absorption peaks, the R620/R575 ratio was found to be a good parameter of gingival inflammation. In order to screen the entire diseased area and its surroundings instantaneously, DR images were recorded with an EMCCD camera at 620 and 575 nm. We have observed that using the DR image intensity ratio R620/R575 mild inflammatory tissues could be discriminated from healthy with a sensitivity of 92% and specificity of 93%, and from moderate with a sensitivity of 83% and specificity of 96%. The sensitivity and specificity obtained between moderate and severe inflammation are 82% and 76% respectively.
Prasanth, Chandra Sekhar; Betsy, Joseph; Jayanthi, Jayaraj L.; Nisha, Unni G.; Prasantila, Janam; Subhash, Narayanan
2013-02-01
Since conventional techniques using periodontal probes have inherent drawbacks in the diagnosis of different grades of gingival inflammation, development of noninvasive screening devices becomes significant. Diffuse reflectance (DR) spectra recorded with white light illumination is utilized to detect periodontal inflammation from the oxygenated hemoglobin absorption ratio R620/R575. A multispectral imaging system is utilized to record narrow-band DR images at 575 and 620 nm from the anterior sextant of the gingivia of 15 healthy volunteers and 25 patients (N=40). An experienced periodontist assesses the level of gingival inflammation at each site through periodontal probing and assigns diagnosis as healthy, mild, moderate, or severe inflammation. The DR image ratio R620/R575 computed for each pixel (8-μm resolution) from the monochrome images is pseudo-color-mapped to identify gingival inflammation sites. The DR image ratio values at each site are compared with clinical diagnosis to estimate the specificity and sensitivity of the DR imaging technique in inflammation mapping. The high diagnostic accuracy is utilized to detect underlying inflammation in six patients with a previous history of periodontitis.
A wearable diffuse reflectance sensor for continuous monitoring of cutaneous blood content
Zakharov, P; Talary, M S; Caduff, A
2009-01-01
An optical diffuse reflectance sensor for characterization of cutaneous blood content and optimized for continuous monitoring has been developed as part of a non-invasive multisensor system for glucose monitoring. A Monte Carlo simulation of the light propagation in the multilayered skin model has been performed in order to estimate the optimal geometrical separation of the light source and detector for skin and underlying tissue. We have observed that the pathlength within the upper vascular plexus of the skin which defines the sensor sensitivity initially grows with increasing source-detector distance (SDD) before reaching a maximum at 3.5 mm and starts to decay with further increase. At the same time, for distances above 2.4 mm, the sensor becomes sensitive to muscle blood content, which decreases the specificity to skin perfusion monitoring. Thus, the SDDs in the range from 1.5 mm to 2.4 mm satisfy the requirements of sensor sensitivity and specificity. The hardware implementation of the system has been realized and tested in laboratory experiments with a venous occlusion procedure and in an outpatient clinical study in 16 patients with type 1 diabetes mellitus. For both testing procedures, the optical sensor demonstrated high sensitivity to perfusion change provoking events. The general build-up of cutaneous blood under the sensor has been observed which can be associated with pressure-induced vasodilation as a response to the sensor application.
Strömberg, Tomas; Karlsson, Hanna; Fredriksson, Ingemar; Nyström, Fredrik H.; Larsson, Marcus
2014-05-01
Microvascular assessment would benefit from co-registration of blood flow and hemoglobin oxygenation dynamics during stimulus response tests. We used a fiber-optic probe for simultaneous recording of white light diffuse reflectance (DRS; 475-850 nm) and laser Doppler flowmetry (LDF; 780 nm) spectra at two source-detector distances (0.4 and 1.2 mm). An inverse Monte Carlo algorithm, based on a multiparameter three-layer adaptive skin model, was used for analyzing DRS data. LDF spectra were conventionally processed for perfusion. The system was evaluated on volar forearm recordings of 33 healthy subjects during a 5-min systolic occlusion protocol. The calibration scheme and the optimal adaptive skin model fitted DRS spectra at both distances within 10%. During occlusion, perfusion decreased within 5 s while oxygenation decreased slowly (mean time constant 61 s dissociation of oxygen from hemoglobin). After occlusion release, perfusion and oxygenation increased within 3 s (inflow of oxygenized blood). The increased perfusion was due to increased blood tissue fraction and speed. The supranormal hemoglobin oxygenation indicates a blood flow in excess of metabolic demands. In conclusion, by integrating DRS and LDF in a fiber-optic probe, a powerful tool for assessment of blood flow and oxygenation in the same microvascular bed has been presented.
Diffuse reflectance spectroscopy and optical polarization imaging of in-vivo biological tissue
Mora-Núñez, A.; Castillejos, Y.; García-Torales, G.; Martínez-Ponce, G.
2013-11-01
A number of optical techniques have been reported in the scientific literature as accomplishable methodologies to diagnose diseases in biological tissue, for instance, diffuse reflectance spectroscopy (DRS) and optical polarization imaging (OPI). The skin is the largest organ in the body and consists of three primary layers, namely, the epidermis (the outermost layer exposed to the world), the dermis, and the hypodermis. The epidermis changes from to site to site, mainly because of difference in hydration. A lower water content increase light scattering and reduce the penetration depth of radiation. In this work, two hairless mice have been selected to evaluate their skin features by using DRS and OPI. Four areas of the specimen body were chosen to realize the comparison: back, abdomen, tail, and head. From DRS, it was possible to distinguish the skin nature because of different blood irrigation at dermis. In the other hand, OPI shows pseudo-depolarizing regions in the measured Mueller images related to a spatially varying propagation of the scattered light. This provides information about the cell size in the irradiated skin.
Study on rapid valid acidity evaluation of apple by fiber optic diffuse reflectance technique
Liu, Yande; Ying, Yibin; Fu, Xiaping; Jiang, Xuesong
2004-03-01
Some issues related to nondestructive evaluation of valid acidity in intact apples by means of Fourier transform near infrared (FTNIR) (800-2631nm) method were addressed. A relationship was established between the diffuse reflectance spectra recorded with a bifurcated optic fiber and the valid acidity. The data were analyzed by multivariate calibration analysis such as partial least squares (PLS) analysis and principal component regression (PCR) technique. A total of 120 Fuji apples were tested and 80 of them were used to form a calibration data set. The influence of data preprocessing and different spectra treatments were also investigated. Models based on smoothing spectra were slightly worse than models based on derivative spectra and the best result was obtained when the segment length was 5 and the gap size was 10. Depending on data preprocessing and multivariate calibration technique, the best prediction model had a correlation efficient (0.871), a low RMSEP (0.0677), a low RMSEC (0.056) and a small difference between RMSEP and RMSEC by PLS analysis. The results point out the feasibility of FTNIR spectral analysis to predict the fruit valid acidity non-destructively. The ratio of data standard deviation to the root mean square error of prediction (SDR) is better to be less than 3 in calibration models, however, the results cannot meet the demand of actual application. Therefore, further study is required for better calibration and prediction.
Oxygenated hemoglobin diffuse reflectance ratio for in vitro detection of human gastric pre-cancer
Li, L. Q.; Wei, H. J.; Guo, Z. Y.; Yang, H. Q.; Wu, G. Y.; Xie, S. S.; Zhong, H. Q.; Li, X. Y.; Zhao, Q. L.; Guo, X.
2010-07-01
Oxygenated hemoglobin diffuse reflectance (DR) ratio (R540/R575) method based on DR spectral signatures is used for early diagnosis of malignant lesions of human gastric epithelial tissues in vitro. The DR spectra for four different kinds of gastric epithelial tissues were measured using a spectrometer with an integrating sphere detector in the spectral range from 400 to 650 nm. The results of measurement showed that the average DR spectral intensity for the epithelial tissues of normal stomach is higher than that for the epithelial tissues of chronic and malignant stomach and that for the epithelial tissues of chronic gastric ulcer is higher than that for the epithelial tissues of malignant stomach. The average DR spectra for four different kinds of gastric epithelial tissues show dips at 542 and 577 nm owing to absorption from oxygenated Hemoglobin (HbO2). The differences in the mean R540/R575 ratios of HbO2 bands are 6.84% between the epithelial tissues of normal stomach and chronic gastric ulcer, 14.7% between the epithelial tissues of normal stomach and poorly differentiated gastric adenocarcinoma and 22.6% between the epithelial tissues of normal stomach and undifferentiated gastric adenocarcinoma. It is evident from results that there were significant differences in the mean R540/R575 ratios of HbO2 bands for four different kinds of gastric epithelial tissues in vitro ( P < 0.01).
Variational calculation for the ground state of 12C
Consoni, L.H.A.; Coelho, H.T.; Das, T.K.
1983-01-01
A variational calculation is done for the ground state of a 3α-particle system. Two simple trial wavefunctions are used and results are compared with an exact calculation done by the Hyperspherical Harmonic method. A modifed Ali-Bodmer potential for the α-α interaction is considered for all calculations. It is found that these simple wave functions can be very useful for phenomenological calculations. (Author) [pt
Bethe ansatz study for ground state of Fateev Zamolodchikov model
Ray, S.
1997-01-01
A Bethe ansatz study of a self-dual Z N spin lattice model, originally proposed by V. A. Fateev and A. B. Zamolodchikov, is undertaken. The connection of this model to the Chiral Potts model is established. Transcendental equations connecting the zeros of Fateev endash Zamolodchikov transfer matrix are derived. The free energies for the ferromagnetic and the anti-ferromagnetic ground states are found for both even and odd spins. copyright 1997 American Institute of Physics
Ground-state correlations within a nonperturbative approach
De Gregorio, G.; Herko, J.; Knapp, F.; Lo Iudice, N.; Veselý, Petr
2017-01-01
Roč. 95, č. 2 (2017), č. článku 024306. ISSN 2469-9985 R&D Projects: GA ČR GA13-07117S Institutional support: RVO:61389005 Keywords : ground state * harmonic oscillator frequency * space dimensions Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 3.820, year: 2016
Electronic and ground state properties of ThTe
Bhardwaj, Purvee, E-mail: purveebhardwaj@gmail.com; Singh, Sadhna, E-mail: drsadhna100@gmail.com [High Pressure Research Lab. Department of Physics Barkatullah University, Bhopal (MP) 462026 (India)
2016-05-06
The electronic properties of ThTe in cesium chloride (CsCl, B2) structure are investigated in the present paper. To study the ground state properties of thorium chalcogenide, the first principle calculations have been calculated. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The calculated equilibrium structural parameters are in good agreement with the available experimental and theoretical results.
Ground state energy values and moments of the anharmonic oscillator
Seetharaman, M.; Raghavan, Sekhar; Subba Rao, G.
1981-01-01
It is shown that a very satisfactory estimate of the energy values (for all values of the anharmonicity) and moments of the ground state of the quartic anharmonic oscillator can be obtained in the variational method, by considering trial wavefunctions which have the correct asymptotic properties. The results derived with a single variational parameter are a considerable improvement over the recent results of C.A. Ginsburg and E.W. Montroll (1978). (author)
Ground states for light and heavy quark hadrons
Anderson, J T [Physics Dept., Philippines Univ., Manila (Philippines)
1994-01-01
According to de Rujula et al. if the degenerate multiplet masses are known then it is not necessary to parametrize the interactions. With degenerate multiplet masses calculated from the spinorial decomposition of the SU(2)xSU(2) part of the SU(6)xSU(6) symmetry, the ground states for 3, 4 and 5 quark hadrons are calculated in terms of the Cartan matrix integers n[sub [alpha
Diffuse-Reflectance Fourier-Transform Mid-Infrared Spectroscopy (MidIR) can identify the presence of important organic functional groups in soil organic matter (SOM). Soils contain myriad organic and inorganic components that absorb in the MidIR so spectral interpretation needs to be validated in or...
Spliethoff, Jarich; Prevoo, Warner; Meier, Mark A.J.; de Jong, Jeroen; Evers, Daniel; Evers, Daniel J.; Sterenborg, Hendricus J.C.M.; Lucassen, Gerald; Lucassen, Gerald W.; Hendriks, Benno H.W.; Ruers, Theo J.M.
2016-01-01
Purpose: This study presents the first in vivo real-time tissue characterization during image-guided percutaneous lung biopsies using diffuse reflectance spectroscopy (DRS) sensing at the tip of a biopsy needle with integrated optical fibers. Experimental Design: Tissues from 21 consented patients
Ershova, N I; Ivanov, V M
2000-05-01
Cellulose and chromaton-N-super as solid supports for direct determination of the immobilized nickel complexes with dimethylglyoxime and benzyldioxime by diffuse reflection spectroscopy were compared. The advantage of chromaton-N-super with use of benzyldioxime is shown. Detection limit is 0.02 microg/mL. The proposed method was applied for the analysis of soil.
Abnormal diffusion-weighted MRI in medulloblastoma: does it reflect small cell histology?
Kotsenas, A.L.; Roth, T.C.; Manness, W.K.; Faerber, E.N.
1999-01-01
A 12-year-old boy presented with the classic CT and MRI findings of medulloblastoma and the unusual finding of increased signal on diffusion MRI. The small-cell histology of medulloblastoma may account for the increased signal seen on diffusion MRI. Diffusion MRI with echoplanar technique may be useful in evaluation of these tumors and metastatic disease. (orig.)
Sideband cooling of micromechanical motion to the quantum ground state.
Teufel, J D; Donner, T; Li, Dale; Harlow, J W; Allman, M S; Cicak, K; Sirois, A J; Whittaker, J D; Lehnert, K W; Simmonds, R W
2011-07-06
The advent of laser cooling techniques revolutionized the study of many atomic-scale systems, fuelling progress towards quantum computing with trapped ions and generating new states of matter with Bose-Einstein condensates. Analogous cooling techniques can provide a general and flexible method of preparing macroscopic objects in their motional ground state. Cavity optomechanical or electromechanical systems achieve sideband cooling through the strong interaction between light and motion. However, entering the quantum regime--in which a system has less than a single quantum of motion--has been difficult because sideband cooling has not sufficiently overwhelmed the coupling of low-frequency mechanical systems to their hot environments. Here we demonstrate sideband cooling of an approximately 10-MHz micromechanical oscillator to the quantum ground state. This achievement required a large electromechanical interaction, which was obtained by embedding a micromechanical membrane into a superconducting microwave resonant circuit. To verify the cooling of the membrane motion to a phonon occupation of 0.34 ± 0.05 phonons, we perform a near-Heisenberg-limited position measurement within (5.1 ± 0.4)h/2π, where h is Planck's constant. Furthermore, our device exhibits strong coupling, allowing coherent exchange of microwave photons and mechanical phonons. Simultaneously achieving strong coupling, ground state preparation and efficient measurement sets the stage for rapid advances in the control and detection of non-classical states of motion, possibly even testing quantum theory itself in the unexplored region of larger size and mass. Because mechanical oscillators can couple to light of any frequency, they could also serve as a unique intermediary for transferring quantum information between microwave and optical domains.
Kalyagina, N.; Loschenov, V.; Wolf, D.; Daul, C.; Blondel, W.; Savelieva, T.
2011-11-01
We have investigated the influence of scatterer size changes on the laser light diffusion, induced by collimated monochromatic laser irradiation, in tissue-like optical phantoms using diffuse-reflectance imaging. For that purpose, three-layer optical phantoms were prepared, in which nano- and microsphere size varied in order to simulate the scattering properties of healthy and cancerous urinary bladder walls. The informative areas of the surface diffuse-reflected light distributions were about 15×18 pixels for the smallest scattering particles of 0.05 μm, about 21×25 pixels for the medium-size particles of 0.53 μm, and about 25×30 pixels for the largest particles of 5.09 μm. The computation of the laser spot areas provided useful information for the analysis of the light distribution with high measurement accuracy of up to 92%. The minimal stability of 78% accuracy was observed for superficial scattering signals on the phantoms with the largest particles. The experimental results showed a good agreement with the results obtained by the Monte Carlo simulations. The presented method shows a good potential to be useful for a tissue-state diagnosis of the urinary bladder.
Ground-State Structures of Ice at High-Pressures
McMahon, Jeffrey M.
2011-01-01
\\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three novel crystal phases. The underlying sub-lattice of O atoms remains similar among them, and the transitions can be characterized by reorganizations of the hydrogen bonds. The symmetric hydrogen bonds of ice X and $Pbcm$ are initially lost as ice transforms to s...
Spectroscopic factor of the 7He ground state
Beck, F.; Frekers, D.; Neumann-Cosel, P. von; Richter, A.; Ryezayeva, N.; Thompson, I.J.
2007-01-01
The neutron spectroscopic factor S n of the 7 He ground state is extracted from an R-matrix analysis of a recent measurement of the 7 Li(d, 2 He) 7 He reaction with good energy resolution. The width extracted from a deconvolution of the spectrum is Γ=183(22) keV (full width at half maximum, FWHM). The result S n =0.64(9) is slightly larger than predictions of recent 'ab initio' Green's function Monte Carlo and fermionic molecular dynamics calculations
Kohn-Sham Theory for Ground-State Ensembles
Ullrich, C. A.; Kohn, W.
2001-01-01
An electron density distribution n(r) which can be represented by that of a single-determinant ground state of noninteracting electrons in an external potential v(r) is called pure-state v -representable (P-VR). Most physical electronic systems are P-VR. Systems which require a weighted sum of several such determinants to represent their density are called ensemble v -representable (E-VR). This paper develops formal Kohn-Sham equations for E-VR physical systems, using the appropriate coupling constant integration. It also derives local density- and generalized gradient approximations, and conditions and corrections specific to ensembles
Magin, Richard L.; Akpa, Belinda S.; Neuberger, Thomas; Webb, Andrew G.
2011-12-01
We report the appearance of anomalous water diffusion in hydrophilic Sephadex gels observed using pulse field gradient (PFG) nuclear magnetic resonance (NMR). The NMR diffusion data was collected using a Varian 14.1 Tesla imaging system with a home-built RF saddle coil. A fractional order analysis of the data was used to characterize heterogeneity in the gels for the dynamics of water diffusion in this restricted environment. Several recent studies of anomalous diffusion have used the stretched exponential function to model the decay of the NMR signal, i.e., exp[-( bD) α], where D is the apparent diffusion constant, b is determined the experimental conditions (gradient pulse separation, durations and strength), and α is a measure of structural complexity. In this work, we consider a different case where the spatial Laplacian in the Bloch-Torrey equation is generalized to a fractional order model of diffusivity via a complexity parameter, β, a space constant, μ, and a diffusion coefficient, D. This treatment reverts to the classical result for the integer order case. The fractional order decay model was fit to the diffusion-weighted signal attenuation for a range of b-values (0 < b < 4000 s mm -2). Throughout this range of b values, the parameters β, μ and D, were found to correlate with the porosity and tortuosity of the gel structure.
Cluster decay of Ba isotopes from ground state and as an excited ...
otherwise, inclusion of excitation energy decreases the T1/2 values. ... penetrates the nuclear barrier and reaches scission configuration after running .... between the ground-state energy levels of the parent nuclei and the ground-state energy.
Line list for the ground state of CaF
Hou, Shilin; Bernath, Peter F.
2018-05-01
The molecular potential energy function and electronic dipole moment function for the ground state of CaF were studied with MRCI, ACPF, and RCCSD(T) ab initio calculations. The RCCSD(T) potential function reproduces the experimental vibrational intervals to within ∼2 cm-1. The RCCSD(T) dipole moment at the equilibrium internuclear separation agrees well with the experimental value. Over a wide range of internuclear separations, far beyond the range associated with the observed spectra, the ab initio dipole moment functions are similar and highly linear. An extended Morse oscillator (EMO) potential function was also obtained by fitting the observed lines of the laboratory vibration-rotation and pure rotation spectra of the 40CaF X2Σ+ ground state. The fitted potential reproduces the observed transitions (v ≤ 8, N ≤ 121, Δv = 0, 1) within their experimental uncertainties. With this EMO potential and the RCCSD(T) dipole moment function, line lists for 40CaF, 42CaF, 43CaF, 44CaF, 46CaF, and 48CaF were computed for v ≤ 10, N ≤ 121, Δv = 0-10. The calculated emission spectra are in good agreement with an observed laboratory spectrum of CaF at a sample temperature of 1873 K.
A new representation for ground states and its Legendre transforms
Cedillo, A.
1994-01-01
The ground-state energy of an electronic system is a functional of the number of electrons (N) and the external potential (v): E = E(N,V), this is the energy representation for ground states. In 1982, Nalewajski defined the Legendre transforms of this representation, taking advantage of the strict concavity of E with respect to their variables (concave respect v and convex respect N), and he also constructed a scheme for the reduction of derivatives of his representations. Unfortunately, N and the electronic density (p) were the independent variables of one of these representations, but p depends explicitly on N. In this work, this problem is avoided using the energy per particle (ε) as the basic variables, and the Legendre transformations can be defined. A procedure for the reduction of derivatives is generated for the new four representations and, in contrast to the Nalewajski's procedure, it only includes derivatives of the four representations. Finally, the reduction of derivatives is used to test some relationships between the hardness and softness kernels
Study of ground state optical transfer for ultracold alkali dimers
Bouloufa-Maafa, Nadia; Londono, Beatriz; Borsalino, Dimitri; Vexiau, Romain; Mahecha, Jorge; Dulieu, Olivier; Luc-Koenig, Eliane
2013-05-01
Control of molecular states by laser pulses offer promising potential applications. The manipulation of molecules by external fields requires precise knowledge of the molecular structure. Our motivation is to perform a detailed analysis of the spectroscopic properties of alkali dimers, with the aim to determine efficient optical paths to form molecules in the absolute ground state and to determine the optimal parameters of the optical lattices where those molecules are manipulated to avoid losses by collisions. To this end, we use state of the art molecular potentials, R-dependent spin-orbit coupling and transition dipole moment to perform our calculations. R-dependent SO coupling are of crucial importance because the transitions occur at internuclear distances where they are affected by this R-dependence. Efficient schemes to transfer RbCs, KRb and KCs to the absolute ground state as well as the optimal parameters of the optical lattices will be presented. This work was supported in part by ``Triangle de la Physique'' under contract 2008-007T-QCCM (Quantum Control of Cold Molecules).
Shengyun Dai
2018-05-01
Full Text Available 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 Rpre2 = 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 Rpre2 = 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 >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.
Stelzle, Florian; Tangermann-Gerk, Katja; Adler, Werner; Zam, Azhar; Schmidt, Michael; Douplik, Alexandre; Nkenke, Emeka
2010-04-01
Laser surgery does not provide haptic feedback for operating layer-by-layer and thereby preserving vulnerable anatomical structures like nerve tissue or blood vessels. Diffuse reflectance spectra can facilitate remote optical tissue differentiation. It is the aim of the study to use this technique on soft tissue samples, to set a technological basis for a remote optical feedback system for tissue-specific laser surgery. Diffuse reflectance spectra (wavelength range: 350-650 nm) of ex vivo types of soft tissue (a total of 10,800 spectra) of the midfacial region of domestic pigs were remotely measured under reduced environmental light conditions and analyzed in order to differentiate between skin, mucosa, muscle, subcutaneous fat, and nerve tissue. We performed a principal components (PC) analysis (PCA) to reduce the number of variables. Linear discriminant analysis (LDA) was utilized for classification. For the tissue differentiation, we calculated the specificity and sensitivity by receiver operating characteristic (ROC) analysis and the area under curve (AUC). Six PCs were found to be adequate for tissue differentiation with diffuse reflectance spectra using LDA. All of the types of soft tissue could be differentiated with high specificity and sensitivity. Only the tissue pairs nervous tissue/fatty tissue and nervous tissue/mucosa showed a decline of differentiation due to bio-structural similarity. However, both of these tissue pairs could still be differentiated with a specificity and sensitivity of more than 90%. Analyzing diffuse reflectance spectroscopy with PCA and LDA allows for remote differentiation of biological tissue. Considering the limitations of the ex vivo conditions, the obtained results are promising and set a basis for the further development of a feedback system for tissue-specific laser surgery. (c) 2010 Wiley-Liss, Inc.
Stelzle, Florian; Zam, Azhar; Adler, Werner; Douplik, Alexandre; Tangermann-Gerk, Katja; Nkenke, Emeka; Neukam, Friedrich Wilhelm; Schmidt, Michael
Objective: Laser surgery has many advantages. However, due to a lack of haptic feedback it is accompanied by the risk of iatrogenic nerve damage. The aim of this study was to evaluate the possibilities of optical nerve identification by diffuse reflectance spectroscopy to set the base for a feedback control system to enhance nerve preservation in oral and maxillofacial laser surgery. Materials and Methods: Diffuse reflectance spectra of nerve tissue, skin, mucosa, fat tissue, muscle, cartilage and bone (15120 spectra) of ex vivo pig heads were acquired in the wavelength range of 350-650 nm. Tissue differentiation was performed by principal components analysis (PCA) followed by linear discriminant analysis (LDA). Specificity and sensitivity were calculated by receiver operating characteristic (ROC) analysis and the area under curve (AUC). Results: Nerve tissue could correctly be identified and differed from skin, mucosa, fat tissue, muscle, cartilage and bone in more than 90% of the cases (AUC results) with a specificity of over 78% and a sensitivity of more than 86%. Conclusion: Nerve tissue can be identified by diffuse reflectance spectroscopy with high precision and reliability. The results may set the base for a feedback system to prevent iatrogenic nerve damage performing oral and maxillofacial laser surgery.
The relation between the (N) and (N-1) electrons atomic ground state
Briet, P.
1984-05-01
The relation between the ground state of an N and (N-1) electrons atomic system are studied. We show that in some directions of the configuration space, the ratio of the N electrons atomic ground state to the one particle density is asymptotically equivalent to the (N-1) electrons atomic ground state
Ground state configurations in antiferromagnetic ultrathin films with dipolar anisotropy
León, H.
2013-01-01
The formalism developed in a previous work to calculate the dipolar energy in quasi-two-dimensional crystals with ferromagnetic order is now extended to collinear antiferromagnetic order. Numerical calculations of the dipolar energy are carried out for systems with tetragonally distorted fcc [001] structures, the case of NiO and MnO ultrathin film grown in non-magnetic substrates, where the magnetic phase is a consequence of superexchange and dipolar interactions. The employed approximation allows to demonstrate that dipolar coupling between atomic layers is responsible for the orientation of the magnetization when it differs from the one in a single layer. The ground state energy of a given NiO or MnO film is found to depend not only on the strain, but also on how much the interlayer separation and the 2D lattice constant are changed with respect to the ideal values corresponding to the non-distorted cubic structure. Nevertheless, it is shown that the orientation of the magnetization in the magnetic phase of any of these films is determined by the strain exclusively. A striped phase with the magnetization along the [112 ¯ ] direction appears as the ground state configuration of NiO and MnO ultrathin films. In films with equally oriented stripes along the layers this magnetic phase is twofold degenerate, while in films with multidomain layers it is eightfold degenerate. These results are not in contradiction with experimentally observed out-of-plane or in-plane magnetization of striped phases in NiO and MnO ultrathin films. - Highlights: ► Dipolar energy in collinear antiferromagnetic ultrathin films is calculated. ► Numerical results are presented for distorted fcc [001] structures. ► The lowest energy of a system depends on how the tetragonal distortion is achieved. ► A striped phase with magnetization in the [112 ¯ ] direction is the ground state. ► In multidomain NiO and MnO films it is eightfold degenerate.
Energy of ground state of laminar electron-hole liquid
Andryushin, E.A.
1976-01-01
The problem of a possible existence of metal electron-hole liquid in semiconductors is considered. The calculation has been carried out for the following model: two parallel planes are separated with the distance on one of the planes electrons moving, on the other holes doing. Transitions between the planes are forbidden. The density of particles for both planes is the same. The energy of the ground state and correlation functions for such electron-and hole system are calculated. It is shown that the state of a metal liquid is more advantageous against the exciton gas. For the mass ratio of electrons and holes, msub(e)/msub(h) → 0 a smooth rearrangement of the system into a state with ordered heavy particles is observed
Liquid 4He: Modified LOCV ground-state energy calculations
Skjetne, B.; Ostgaard, E.
1996-01-01
The ground-state energetics of liquid 4 He is studied in a constrained variational approach, where the significance of neglecting terms beyond second order in the cluster expansion is estimated in a crude way. An adjustment to the conditions of healing on the two-body correlation function excludes from the global average field the effects of pairwise clustering to higher orders. To this end, open-quotes virtualclose quotes particles beyond nearest neighbors are included in the average correlation volume. Results within the scope of such modifications are consistent with GFMC and QDMC calculations, falling within the range -7.25 ± 0.05 K when recent interaction models are used
Centrifugal stretching along the ground state band of 168Hf
Costin, A.; Pietralla, N.; Reese, M.; Moeller, O.; Ai, H.; Casten, R. F.; Heinz, A.; McCutchan, E. A.; Meyer, D. A.; Qian, J.; Werner, V.; Dusling, K.; Fitzpatrick, C. R.; Guerdal, G.; Petkov, P.; Rainovski, G.
2009-01-01
The lifetimes of the J π =4 + , 6 + , 8 + , and 10 + levels along the ground state band in 168 Hf were measured by means of the recoil distance Doppler shift (RDDS) method using the New Yale Plunger Device (NYPD) and the SPEEDY detection array at Wright Nuclear Structure Laboratory of Yale University. Excited states in 168 Hf were populated using the 124 Sn( 48 Ti,4n) fusion evaporation reaction. The new lifetime values are sufficiently precise to clearly prove the increase of quadrupole deformation as a function of angular momentum in the deformed nucleus 168 Hf. The data agree with the predictions from the geometrical confined β-soft (CBS) rotor model that involves centrifugal stretching in a soft potential
Electron scattering from the ground state of mercury
Fursa, D.; Bray, I.
2000-01-01
Full text: Close-coupling calculations have been performed for electron scattering from the ground state of mercury. We have used non-relativistic convergent close-coupling computer code with only minor modifications in order to account for the most prominent relativistic effects. These are the relativistic shift effect and singlet-triplet mixing. Very good agreement with measurements of differential cross sections for elastic scattering and excitation of 6s6p 1 P state at all energies is obtained. It is well recognised that a consistent approach to electron scattering from heavy atoms (like mercury, with nuclear charge Z=80) must be based on a fully relativistic Dirac equations based technique. While development of such technique is under progress in our group, the complexity of the problem ensures that results will not be available in the near future. On other hand, there is considerable interest in reliable theoretical results for electron scattering from heavy atoms from both applications and the need to interpret existing experimental data. This is particularly the case for mercury, which is the major component in fluorescent lighting devices and has been the subject of intense experimental study since nineteen thirties. Similarly to our approach for alkaline-earth atoms we use a model of two valence electrons above an inert Hartree-Fock core to describe the mercury atom. Note that this model does not account for any core excited states which are present in the mercury discrete spectrum. The major effect of missing core-excited states is substantial underestimation of the static dipole polarizability of the mercury ground state (34 a.u.) and consequent underestimation of the forward scattering elastic cross sections. We correct for this by adding in the scattering calculations a phenomenological polarization potential. In order to obtain correct ground state ionization energy for mercury one has to account for the relativistic shift effect. We model this
Symmetry Breakdown in Ground State Dissociation of HD+
Ben-Itzhak, I.; Wells, E.; Carnes, K. D.; Krishnamurthi, Vidhya; Weaver, O. L.; Esry, B. D.
2000-01-01
Experimental studies of the dissociation of the electronic ground state of HD + following ionization of HD by fast proton impact indicate that the H + +D 1s dissociation channel is more likely than the H1s+D + dissociation channel by about 7% . This isotopic symmetry breakdown is due to the finite nuclear mass correction to the Born-Oppenheimer approximation which makes the 1sσ state 3.7 meV lower than the 2pσ state at the dissociation limit. The measured fractions of the two dissociation channels are in agreement with coupled-channels calculations of 1sσ to 2pσ transitions. (c) 2000 The American Physical Society
Ground-state properties of neutron magic nuclei
Saxena, G., E-mail: gauravphy@gmail.com [Govt. Women Engineering College, Department of Physics (India); Kaushik, M. [Shankara Institute of Technology, Department of Physics (India)
2017-03-15
A systematic study of the ground-state properties of the entire chains of even–even neutron magic nuclei represented by isotones of traditional neutron magic numbers N = 8, 20, 40, 50, 82, and 126 has been carried out using relativistic mean-field plus Bardeen–Cooper–Schrieffer approach. Our present investigation includes deformation, binding energy, two-proton separation energy, single-particle energy, rms radii along with proton and neutron density profiles, etc. Several of these results are compared with the results calculated using nonrelativistic approach (Skyrme–Hartree–Fock method) along with available experimental data and indeed they are found with excellent agreement. In addition, the possible locations of the proton and neutron drip-lines, the (Z, N) values for the new shell closures, disappearance of traditional shell closures as suggested by the detailed analyzes of results are also discussed in detail.
T. L. Rakitskaya
2015-11-01
Full Text Available The results of investigation of natural clinoptilolite (N-CLI and that modified with 3d metal halides (MeCl2/N-CLI, where Me are Cu, Co, and Mn by IR and diffuse reflectance spectroscopy are summarized. A band at 3437 cm-1 assigned to stretching vibrations of hydroxyl groups (nOH is found in the IR spectrum of the N-CLI sample. A location of the band was practically the same as for all above MeCl2/N-CLI samples. A band of middle intensity at 1638 cm-1 in the range of deformation vibrations of zeolite water observed in the IR spectrum of N-CLI slightly displays to lower frequencies in the case of the modified samples. An intensive wide band of a complex shape in the range from 1250 to 980 cm-1 assigned to Si–O–Si and Si–O–Al vibrations appears in IR spectra of all samples. A doublet band of middle intensity at 797 and 778 cm-1 is assigned to external symmetric stretching T-O vibrations and a band at 606 cm-1-to vibrations of a double ring. A location of the above bands is the same for all listed samples but their intensity is higher for MnCl2/N-CLI and CoCl2/N-CLI samples. After the reaction with ozone, significant changes in the IR spectra are observed only for MnCl2/N-CLI. They are due to MnO2 formation on the clinoptilolite surface resulting in a high frequency displacement of some bands. Based on UV-vi spectroscopy results, it is reasonable to make conclusions about the coordination and valence state of a central atom in the MeCl2/N-CLI samples under study. A location of charge transfer bands for these samples only slightly differs from that for N-CLI however the intensity of such bands increases for the MeCl2/N-CLI samples. The UV-vis spectrum of MnCl2/N-CLI changes after the reaction with ozone: the appearance of new bands of charge transfer at 363 and 354 nm and also the two-fold increase in intensity of a charge transfer band at 272 nm in comparison with those of N-CLI and MnCl2/N-CLI are the evidence of change in both the
A model for calculating specular and diffuse reflections in outdoor sound propagation
Salomons, E.M.
2006-01-01
In many practical outdoor situations, the direct sound path between a noise source and a receiver is screened by an obstacle. In these situations indirect sound paths become important, in particular reflections of sound waves. Reflections may occur at objects such as a vertical wall, but also at the
Okparanma, Reuben N.; Coulon, Frederic; Mouazen, Abdul M.
2014-01-01
In this study, we demonstrate that partial least-squares regression analysis with full cross-validation of spectral reflectance data estimates the amount of polycyclic aromatic hydrocarbons in petroleum-contaminated tropical rainforest soils. We applied the approach to 137 field-moist intact soil samples collected from three oil spill sites in Ogoniland in the Niger Delta province (5.317°N, 6.467°E), Nigeria. We used sequential ultrasonic solvent extraction–gas chromatography as the reference chemical method. We took soil diffuse reflectance spectra with a mobile fibre-optic visible and near-infrared spectrophotometer (350–2500 nm). Independent validation of combined data from studied sites showed reasonable prediction precision (root-mean-square error of prediction = 1.16–1.95 mg kg −1 , ratio of prediction deviation = 1.86–3.12, and validation r 2 = 0.77–0.89). This suggests that the methodology may be useful for rapid assessment of the spatial variability of polycyclic aromatic hydrocarbons in petroleum-contaminated soils in the Niger Delta to inform risk assessment and remediation. -- Highlights: • We model NIR diffuse reflectance spectra for PAH prediction in contaminated soils. • Soil diffuse reflectance decreases with increasing PAH concentration. • Mechanism of prediction relies on co-variation of PAH with other soil properties. • Positions of important wavelengths are largely similar for studied sites. • Positive regression coefficients around 1647 nm show a link to PAH. -- This approach may be used to collect large spatial data at reduced cost and time to assess the variability of polycyclic aromatic hydrocarbons in petroleum release sites
Comparison of calculations of a reflected reactor with diffusion, SN and Monte Carlo codes
McGregor, B.
1975-01-01
A diffusion theory code, POW, was compared with a Monte Carlo transport theory code, KENO, for the calculation of a small C/ 235 U cylindrical core with a graphite reflector. The calculated multiplication factors were in good agreement but differences were noted in region-averaged group fluxes. A one-dimensional spherical geometry was devised to approximate cylindrical geometry. Differences similar to those already observed were noted when the region-averaged fluxes from a diffusion theory (POW) calculation were compared with an SN transport theory (ANAUSN) calculation for the spherical model. Calculations made with SN and Monte Carlo transport codes were in good agreement. It was concluded that observed flux differences were attributable to the POW code, and were not inconsistent with inherent diffusion theory approximations. (author)
Pomerantsev, Alexey L; Rodionova, Oxana Ye; Skvortsov, Alexej N
2017-08-01
Investigation of a sample covered by an interfering layer is required in many fields, e.g., for process control, biochemical analysis, and many other applications. This study is based on the analysis of spectra collected by near-infrared (NIR) diffuse reflectance spectroscopy. Each spectrum is a composition of a useful, target spectrum and a spectrum of an interfering layer. To recover the target spectrum, we suggest using a new phenomenological approach, which employs the multivariate curve resolution (MCR) method. In general terms, the problem is very complex. We start with a specific problem of analyzing a system, which consists of several layers of polyethylene (PE) film and underlayer samples with known spectral properties. To separate information originating from PE layers and the target, we modify the system versus both the number of the PE layers as well as the reflectance properties of the target sample. We consider that the interfering spectrum of the layer can be modeled using three components, which can be tentatively called transmission, absorption, and scattering contributions. The novelty of our approach is that we do not remove the reflectance and scattering effects from the spectra, but study them in detail aiming to use this information to recover the target spectrum.
Diffuse X-ray scattering near the Bragg reflection of P-doped Czochralski silicon
Stojanoff, V.; Pimentel, C.A.F.
1983-01-01
Bragg line profile and high resolution diffuse X-ray scattering measurements around the (400) reciprocal lattice point of dislocation-free Czochralski Si single crystals P-doped have shown defects of interstitial nature with typical size about 1000 A. (Author) [pt
Lizotte, Todd
2010-08-01
A novel laser beam shaping system was designed to demonstrate the potential of using high power UV laser sources for large scale disinfection of liquids used in the production of food products, such as juices, beer, milk and other beverage types. The design incorporates a patented assembly of optical components including a diffractive beam splitting/shaping element and a faceted pyramidal or conically shaped Lambertian diffuser made from a compression molded PTFE compounds. When properly sintered to an appropriate density, as an example between 1.10 and 1.40 grams per cubic centimeter, the compressed PTFE compounds show a ~99% reflectance at wavelengths ranging from 300 nm to 1500 nm, and a ~98.5% refection of wavelengths from 250 nm to 2000 nm [1]. The unique diffuser configuration also benefits from the fact that the PTFE compounds do not degrade when exposed to ultraviolet radiation as do barium sulfate materials and silver or aluminized mirror coatings [2]. These components are contained within a hermetically sealed quartz tube. Once assembled a laser beam is directed through one end of the tube. This window takes the form of a computer generated diffractive splitter or other diffractive shaper element to split the laser beam into a series of spot beamlets, circular rings or other geometric shapes. As each of the split beamlets or rings cascade downward, they illuminate various points along the tapered PTFE cone or faceted pyramidal form. As they strike the surface they each diffuse in a Lambertian reflectance pattern creating a pseudo-uniform circumferential illuminator along the length of the quartz tube enclosing the assembly. The compact tubular structure termed Longitudinal Illuminated Diffuser (LID) provides a unique UV disinfection source that can be placed within a centrifugal reactor or a pipe based reactor chamber. This paper will review the overall design principle, key component design parameters, preliminary analytic and bench operational testing
Some reflections on the diffusion of pellet heating systems in Sweden
Mahapatra, Krushna; Gustavsson, Leif [1Mid Sweden University, Ecotechnology, SE-831 25 Oestersund (Sweden); Madlener, Reinhard [CEPE - Centre for Energy Policy and Economics, Swiss Federal Institute of Technology, Zurich (Switzerland)
2002-07-01
In the context of global warming and dependence on fossil fuels, modern bioenergy systems have appeared as important sustainable energy solutions with a large untapped potential in Sweden and the rest of the European Union. Small-scale pellet heating systems for space heating of small houses is one of these solutions. In Sweden, such systems have relative advantages over oil- or electricity boiler systems both in terms of greenhouse gas emission reduction and total lifetime cost of equipment and fuel. However, so far the market diffusion process of this technology has been rather slow. This paper, by employing concepts and insights from the literature of evolutionary economics and sociology, studies the factors involved in the diffusion of such systems.
Devpura, Suneetha; Pattamadilok, Bensachee; Syed, Zain U; Vemulapalli, Pranita; Henderson, Marsha; Rehse, Steven J; Hamzavi, Iltefat; Lim, Henry W; Naik, Ratna
2011-06-01
Quantification of skin changes due to acanthosis nigricans (AN), a disorder common among insulin-resistant diabetic and obese individuals, was investigated using two optical techniques: diffuse reflectance spectroscopy (DRS) and colorimetry. Measurements were obtained from AN lesions on the neck and two control sites of eight AN patients. A principal component/discriminant function analysis successfully differentiated between AN lesion and normal skin with 87.7% sensitivity and 94.8% specificity in DRS measurements and 97.2% sensitivity and 96.4% specificity in colorimetry measurements.
Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe
2007-01-14
Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.
Horibe, Takuro; Ishii, Katsunori; Fukutomi, Daichi; Awazu, Kunio
2015-12-30
An estimation error of the scattering coefficient of hemoglobin in the high absorption wavelength range has been observed in optical property calculations of blood-rich tissues. In this study, the relationship between the accuracy of diffuse reflectance measurement in the integrating sphere and calculated scattering coefficient was evaluated with a system to calculate optical properties combined with an integrating sphere setup and the inverse Monte Carlo simulation. Diffuse reflectance was measured with the integrating sphere using a small incident port diameter and optical properties were calculated. As a result, the estimation error of the scattering coefficient was improved by accurate measurement of diffuse reflectance. In the high absorption wavelength range, the accuracy of diffuse reflectance measurement has an effect on the calculated scattering coefficient.
Merzbacher, C.I.; Bonner, B.P.
1991-01-01
Samples of YBa 2 Cu 3 O 7-x with x ranging from ∼0 to 0.65 have been analyzed by diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) in the midinfrared region (400--6000 cm -1 ). Spectral line shapes vary gradually as a function of oxygen stoichiometry, and the reflectance at 400 and 1000 cm -1 decreases linearly with decreasing oxygen content. Spectra of samples that were incompletely synthesized or exposed to a 4% CO 2 atmosphere at 650 degree C clearly indicated the presence of carbonate. DRIFTS is therefore a quick, nondestructive method for determining oxygen content in YBa 2 Cu 3 O 7-x powders, and for detecting carbonate species due to synthesis error or reaction with CO 2 -bearing atmosphere
Pratsenka, S. V.; Voropai, E. S.; Belkin, V. G.
2018-01-01
Rapid measurement of the moisture content of dehydrated residues is a critical problem, the solution of which will increase the efficiency of treatment facilities and optimize the process of applying flocculants. The ability to determine the moisture content of dehydrated residues using a meter operating on the IR reflectance principle was confirmed experimentally. The most suitable interference filters were selected based on an analysis of the obtained diffuse reflectance spectrum of the dehydrated residue in the range 1.0-2.7 μm. Calibration curves were constructed and compared for each filter set. A measuring filter with a transmittance maximum at 1.19 μm and a reference filter with a maximum at 1.3 μm gave the best agreement with the laboratory measurements.
Electromagnetic properties of the three-nucleon ground state
Strueve, W.
1985-01-01
The electromagnetic form factors of the three-nucleon ground state are calculated on the base of an exact solution of the Faddeev equations. In a Hilbert space of nucleons and a possible Δ-isobar the effects of a non-perturbative description of the Δ-isobar on the magnetic form factors are studied. Pure nucleonic current operators with two- and three-particle character can be described in the extended Hilbert space by simpler one-body operators. Additionally nonrelativistic meson-exchange corrections due to π and ρ exchange are calculated consistently with the requirements of current conservation. Further relativistic corrections are estimated on selected examples. The calculations yield a total magnetic contribution of the Δ-isobar which is smaller than hitherto assumed, a static approximation of the Δ propagation is proved as inadmissible and must be rejected. Together with the meson-exchange corrections a well agreement with the experimental data at low momentum transfers results. Especially the magnetic moments and magnetization radii can be explained. For higher momentum transfers the results show the importance of further corrections. The regard of selected relativistic corrections leads to a good description of the experimental magnetic form factors. Also by this way the position of the minimum and the height of the second maximum in the 3 He charge form factor can be explained. The comparison with the latest experimental results reveals furthermore unresolved problems in the description of the 3 H charge form factor. (orig.) [de
Ground state analysis of magnetic nanographene molecules with modified edge
Gorjizadeh, Narjes; Ota, Norio; Kawazoe, Yoshiyuki
2013-01-01
Highlights: ► Graphene molecules can become ferromagnetic by edge modifications. ► Dihydrogenation of one zigzag edge of rectangular flakes make them ferromagnetic. ► Triangular flakes become high-spin state by dehydrogenization of one zigzag edge. - Abstract: We study spin states of edge modified nanographene molecules with rectangular and triangular shapes by first principle calculations using density functional theory (DFT) and Hartree–Fock (HF) methods with Møller–Plesset (MP) correlation energy correction at different levels. Anthracene (C 14 H 10 ) and phenalenyl (C 13 H 9 ), which contain three benzene rings combined in two different ways, can be considered as fragments of a graphene sheet. Carbon-based ferromagnetic materials are of great interest both in fundamental science and technological potential in organic spintronics devices. We show that non-magnetic rectangular molecules such as C 14 H 10 can become ferromagnetic with high-spin state as the ground state by dihydrogenization of one of the zigzag edges, while triangular molecules such as C 13 H 9 become ferromagnetic with high-spin state by dehydrogenization of one of the zigzag edges
Metin, Baris; Roeyers, Herbert; Wiersema, Jan R.; van der Meere, Jaap J.; Thompson, Margaret; Sonuga-Barke, Edmund
Objective: Attention-deficit/hyperactivity disorder (ADHD) is associated with performance deficits across a broad range of tasks. Although individual tasks are designed to tap specific cognitive functions (e.g., memory, inhibition, planning, etc.), these deficits could also reflect general effects
Joanne Embree
2001-01-01
Full Text Available Ideally, editorials are written one to two months before publication in the Journal. It was my turn to write this one. I had planned to write the first draft the evening after my clinic on Tuesday, September 11. It didn't get done that night or during the next week. Somehow, the topic that I had originally chosen just didn't seem that important anymore as I, along my friends and colleagues, reflected on the changes that the events of that day were likely to have on our lives.
Tournarie, Max
1959-01-01
The total diffusing power for a crystallite of any form containing a centrosymmetric defect has been established. The antisymmetrical part of the deformation potential only contributes very slightly to the primary dissymmetry. We then go on to study the case of a group of defects of the same type. The calculation converges sufficiently to describe the thermal agitation of an infinite crystal. Reprint of a paper published in 'Comptes Rendus des Seances de l'Academie des Sciences', t. 248, p. 2103-2105, sitting of April 6, 1959 [fr
Hara, Akito; Awano, Teruyoshi
2017-06-01
Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.
Suzuki, Yusuke; Maruo, Katsuhiko; Zhang, Alice W.; Shimogaki, Kazushige; Ogawa, Hideto; Hirayama, Fumiya
2012-01-01
Bacterial contamination of blood products is one of the most frequent infectious complications of transfusion. Since glucose levels in blood supplies decrease as bacteria proliferate, it should be possible to detect the presence of bacterial contamination by measuring the glucose concentrations in the blood components. Hence this study is aimed to serve as a preliminary study for the nondestructive measurement of glucose level in transfusion blood. The glucose concentrations in red blood cell (RBC) samples were predicted using near-infrared diffuse-reflectance spectroscopy in the 1350 to 1850 nm wavelength region. Furthermore, the effects of donor, hematocrit level, and temperature variations among the RBC samples were observed. Results showed that the prediction performance of a dataset which contained samples that differed in all three parameters had a standard error of 29.3 mg/dL. Multiplicative scatter correction (MSC) preprocessing method was also found to be effective in minimizing the variations in scattering patterns created by various sample properties. The results suggest that the diffuse-reflectance spectroscopy may provide another avenue for the detection of bacterial contamination in red cell concentrations (RCC) products.
Muñoz Morales, Aarón A; Vázquez Y Montiel, Sergio
2012-10-01
The determination of optical parameters of biological tissues is essential for the application of optical techniques in the diagnosis and treatment of diseases. Diffuse Reflection Spectroscopy is a widely used technique to analyze the optical characteristics of biological tissues. In this paper we show that by using diffuse reflectance spectra and a new mathematical model we can retrieve the optical parameters by applying an adjustment of the data with nonlinear least squares. In our model we represent the spectra using a Fourier series expansion finding mathematical relations between the polynomial coefficients and the optical parameters. In this first paper we use spectra generated by the Monte Carlo Multilayered Technique to simulate the propagation of photons in turbid media. Using these spectra we determine the behavior of Fourier series coefficients when varying the optical parameters of the medium under study. With this procedure we find mathematical relations between Fourier series coefficients and optical parameters. Finally, the results show that our method can retrieve the optical parameters of biological tissues with accuracy that is adequate for medical applications.
Nichols, Brandon S; Schindler, Christine E; Brown, Jonathon Q; Wilke, Lee G; Mulvey, Christine S; Krieger, Marlee S; Gallagher, Jennifer; Geradts, Joseph; Greenup, Rachel A; Von Windheim, Jesko A; Ramanujam, Nirmala
2015-01-01
In an ongoing effort to address the clear clinical unmet needs surrounding breast conserving surgery (BCS), our group has developed a next-generation multiplexed optical-fiber-based tool to assess breast tumor margin status during initial surgeries. Specifically detailed in this work is the performance and clinical validation of a research-grade intra-operative tool for margin assessment based on diffuse optical spectroscopy. Previous work published by our group has illustrated the proof-of-concept generations of this device; here we incorporate a highly optimized quantitative diffuse reflectance imaging (QDRI) system utilizing a wide-field (imaging area = 17 cm(2)) 49-channel multiplexed fiber optic probe, a custom raster-scanning imaging platform, a custom dual-channel white LED source, and an astronomy grade imaging CCD and spectrograph. The system signal to noise ratio (SNR) was found to be greater than 40 dB for all channels. Optical property estimation error was found to be less than 10%, on average, over a wide range of absorption (μa = 0-8.9 cm(-1)) and scattering (μs' = 7.0-9.7 cm(-1)) coefficients. Very low inter-channel and CCD crosstalk was observed (2% max) when used on turbid media (including breast tissue). A raster-scanning mechanism was developed to achieve sub-pixel resolution and was found to be optimally performed at an upsample factor of 8, affording 0.75 mm spatially resolved diffuse reflectance images (λ = 450-600 nm) of an entire margin (area = 17 cm(2)) in 13.8 minutes (1.23 cm(2)/min). Moreover, controlled pressure application at the probe-tissue interface afforded by the imaging platform reduces repeated scan variability, providing operative time scales with improved sensitivity to regions of focal disease that may otherwise be overlooked.
Anomalous Ground State of the Electrons in Nano-confined Water
2016-06-13
Anomalous ground state of the electrons in nano -confined water G. F. Reiter1*, Aniruddha Deb2*, Y. Sakurai3, M. Itou3, V. G. Krishnan4, S. J...electronic ground state of nano -confined water must be responsible for these anomalies but has so far not been investigated. We show here for the first time...using x-ray Compton scattering and a computational model, that the ground state configuration of the valence electrons in a particular nano
Ground state solutions for asymptotically periodic Schrodinger equations with critical growth
Hui Zhang
2013-10-01
Full Text Available Using the Nehari manifold and the concentration compactness principle, we study the existence of ground state solutions for asymptotically periodic Schrodinger equations with critical growth.
Correlated ground state and E2 giant resonance built on it
Tohyama, Mitsuru
1995-01-01
Taking 16 O as an example of realistic nuclei, we demonstrate that a correlated ground state can be obtained as a long time solution of a time-dependent density-matrix formalism (TDDM) when the residual interaction is adiabatically treated. We also study in TDDM the E2 giant resonance of 16 O built on the correlated ground state and compare it with that built on the Hartree-Fock ground state. It is found that a spurious mixing of low frequency components seen in the latter is eliminated by using the correlated ground state. (author)
Magnetic ground states in nanocuboids of cubic magnetocrystalline anisotropy
Bonilla, F.J., E-mail: fbonilla@cicenergigune.com; Lacroix, L.-M.; Blon, T., E-mail: thomas.blon@insa-toulouse.fr
2017-04-15
Flower and easy-axis vortex states are well-known magnetic configurations that can be stabilized in small particles. However, <111> vortex (V<111>), i.e. a vortex state with its core axis along the hard-axis direction, has been recently evidenced as a stable configuration in Fe nanocubes of intermediate sizes in the flower/vortex transition. In this context, we present here extensive micromagnetic simulations to determine the different magnetic ground states in ferromagnetic nanocuboids exhibiting cubic magnetocrystalline anisotropy (MCA). Focusing our study in the single-domain/multidomain size range (10–50 nm), we showed that V<111> is only stable in nanocuboids exhibiting peculiar features, such as a specific size, shape and magnetic environment, contrarily to the classical flower and easy-axis vortex states. Thus, to track experimentally these V<111> states, one should focused on (i) nanocuboids exhibiting a nearly perfect cubic shape (size distorsion <12%) made of (ii) a material which combines a zero or positive MCA and a high saturation magnetization, such as Fe or FeCo; and (iii) a low magnetic field environment, V<111> being only observed in virgin or remanent states. - Highlights: • The <111> vortex is numerically determined in nanocubes of cubic anisotropy. • It constitutes an intermediate state in the single-domain limit. • Such a vortex can only be stabilized in perfect or slightly deformed nanocuboids. • It exists in nanocuboids made of materials with zero or positive cubic anisotropy. • The associated magnetization reversal is described by a rotation of the vortex axis.
Mathematical aspects of ground state tunneling models in luminescence materials
Pagonis, Vasilis; Kitis, George
2015-01-01
Luminescence signals from a variety of natural materials have been known to decrease with storage time at room temperature due to quantum tunneling, a phenomenon known as anomalous fading. This paper is a study of several mathematical aspects of two previously published luminescence models which describe tunneling phenomena from the ground state of a donor–acceptor system. It is shown that both models are described by the same type of integral equation, and two new analytical equations are presented. The first new analytical equation describes the effect of anomalous fading on the dose response curves (DRCs) of naturally irradiated samples. The DRCs in the model were previously expressed in the form of integral equations requiring numerical integration, while the new analytical equation can be used immediately as a tool for analyzing experimental data. The second analytical equation presented in this paper describes the anomalous fading rate (g-Value per decade) as a function of the charge density in the model. This new analytical expression for the g-Value is tested using experimental anomalous fading data for several apatite crystals which exhibit high rate of anomalous fading. The two new analytical results can be useful tools for analyzing anomalous fading data from luminescence materials. In addition to the two new analytical equations, an explanation is provided for the numerical value of a constant previously introduced in the models. - Highlights: • Comparative study of two luminescence models for feldspars. • Two new analytical equations for dose response curves and anomalous fading rate. • The numerical value z=1.8 of previously introduced constant in models explained.
Pezzolo, Alessandra De Lorenzi
2011-01-01
The diffuse reflectance infrared Fourier transform (DRIFT) spectra of sand samples exhibit features reflecting their composition. Basic multivariate analysis (MVA) can be used to effectively sort subsets of homogeneous specimens collected from nearby locations, as well as pointing out similarities in composition among sands of different origins.…
Diffuse Reflectance Spectroscopy: Getting the Capillary Refill Test Under One's Thumb.
Henricson, Joakim; Toll John, Rani; Anderson, Chris D; Björk Wilhelms, Daniel
2017-12-02
The capillary refill test was introduced in 1947 to help estimate circulatory status in critically ill patients. Guidelines commonly state that refill should occur within 2 s after releasing 5 s of firm pressure (e.g., by the physician's finger) in the normal healthy supine patient. A slower refill time indicates poor skin perfusion, which can be caused by conditions including sepsis, blood loss, hypoperfusion, and hypothermia. Since its introduction, the clinical usefulness of the test has been debated. Advocates point out its feasibility and simplicity and claim that it can indicate changes in vascular status earlier than changes in vital signs such as heart rate. Critics, on the other hand, stress that the lack of standardization in how the test is performed and the highly subjective nature of the naked eye assessment, as well as the test's susceptibility to ambient factors, markedly lowers the clinical value. The aim of the present work is to describe in detail the course of the refill event and to suggest potentially more objective and exact endpoint values for the capillary refill test using diffuse polarization spectroscopy.
Tricriticality for dimeric Coulomb molecular crystals in ground state
Travěnec, Igor; Šamaj, Ladislav
2017-12-01
We study the ground-state properties of a system of dimers. Each dimer consists in a pair of equivalent charges at a fixed distance, immersed in a neutralizing homogeneous background. All charges interact pairwisely by Coulomb potential. The dimer centers form a two-dimensional rectangular lattice with the aspect ratio α\\in [0, 1] and each dimer is allowed to rotate around its center. The previous numerical simulations, made for the more general Yukawa interaction, indicate that only two basic dimer configurations can appear: either all dimers are parallel or they have two different angle orientations within alternating (checkerboard) sublattices. As the dimer size increases, two second-order phase transitions, related to two kinds of the symmetry breaking in dimer’s orientations, were reported. In this paper, we use a recent analytic method based on an expansion of the interaction energy in Misra functions which converges quickly and provides an analytic derivation of the critical behaviour. Our main result is that there exists a specific aspect ratio of the rectangular lattice α^*=0.714 106 840 000 71\\ldots which divides the space of model’s phases onto two distinct regions. If the lattice aspect ratio α>α* , we recover both types of the second-order phase transitions and find that they are of mean-field type with the critical exponent β = 1/2 . If 0.711 535≤slantα<α* , the phase transition associated with the discontinuity of dimer’s angles on alternating sublattices becomes of first order. For α=α* , the first- and second-order phase transitions meet at the tricritical point, characterized by the different critical index β = 1/4 . Such phenomenon is known from literature about the Landau theory of one-component fields, but in our two-component version the scenario is more complicated: the component which is already in the symmetry-broken state at the tricritical point also interferes and exhibits unexpectedly the mean-field singular
Derivation of novel human ground state naive pluripotent stem cells.
Gafni, Ohad; Weinberger, Leehee; Mansour, Abed AlFatah; Manor, Yair S; Chomsky, Elad; Ben-Yosef, Dalit; Kalma, Yael; Viukov, Sergey; Maza, Itay; Zviran, Asaf; Rais, Yoach; Shipony, Zohar; Mukamel, Zohar; Krupalnik, Vladislav; Zerbib, Mirie; Geula, Shay; Caspi, Inbal; Schneir, Dan; Shwartz, Tamar; Gilad, Shlomit; Amann-Zalcenstein, Daniela; Benjamin, Sima; Amit, Ido; Tanay, Amos; Massarwa, Rada; Novershtern, Noa; Hanna, Jacob H
2013-12-12
Mouse embryonic stem (ES) cells are isolated from the inner cell mass of blastocysts, and can be preserved in vitro in a naive inner-cell-mass-like configuration by providing exogenous stimulation with leukaemia inhibitory factor (LIF) and small molecule inhibition of ERK1/ERK2 and GSK3β signalling (termed 2i/LIF conditions). Hallmarks of naive pluripotency include driving Oct4 (also known as Pou5f1) transcription by its distal enhancer, retaining a pre-inactivation X chromosome state, and global reduction in DNA methylation and in H3K27me3 repressive chromatin mark deposition on developmental regulatory gene promoters. Upon withdrawal of 2i/LIF, naive mouse ES cells can drift towards a primed pluripotent state resembling that of the post-implantation epiblast. Although human ES cells share several molecular features with naive mouse ES cells, they also share a variety of epigenetic properties with primed murine epiblast stem cells (EpiSCs). These include predominant use of the proximal enhancer element to maintain OCT4 expression, pronounced tendency for X chromosome inactivation in most female human ES cells, increase in DNA methylation and prominent deposition of H3K27me3 and bivalent domain acquisition on lineage regulatory genes. The feasibility of establishing human ground state naive pluripotency in vitro with equivalent molecular and functional features to those characterized in mouse ES cells remains to be defined. Here we establish defined conditions that facilitate the derivation of genetically unmodified human naive pluripotent stem cells from already established primed human ES cells, from somatic cells through induced pluripotent stem (iPS) cell reprogramming or directly from blastocysts. The novel naive pluripotent cells validated herein retain molecular characteristics and functional properties that are highly similar to mouse naive ES cells, and distinct from conventional primed human pluripotent cells. This includes competence in the generation
Shao, Xiaozhuo; Zheng, Wei; Huang, Zhiwei
2010-11-08
We evaluate the diagnostic feasibility of the integrated polarized near-infrared (NIR) autofluorescence (AF) and NIR diffuse reflectance (DR) imaging technique developed for colonic cancer detection. A total of 48 paired colonic tissue specimens (normal vs. cancer) were measured using the integrated NIR DR (850-1100 nm) and NIR AF imaging at the 785 nm laser excitation. The results showed that NIR AF intensities of cancer tissues are significantly lower than those of normal tissues (ppolarization conditions gives a higher diagnostic accuracy (of ~92-94%) compared to non-polarized NIR AF imaging or NIR DR imaging. Further, the ratio imaging of NIR DR to NIR AF with polarization provides the best diagnostic accuracy (of ~96%) among the NIR AF and NIR DR imaging techniques. This work suggests that the integrated NIR AF/DR imaging under polarization condition has the potential to improve the early diagnosis and detection of malignant lesions in the colon.
Narea, J. Freddy; Muñoz, Aarón A.; Castro, Jorge; Muñoz, Rafael A.; Villalba, Caroleny E.; Martinez, María. F.; Bravo, Kelly D.
2013-11-01
Human skin has been studied in numerous investigations, given the interest in knowing information about physiology, morphology and chemical composition. These parameters can be determined using non invasively optical techniques in vivo, such as the diffuse reflectance spectroscopy. The human skin color is determined by many factors, but primarily by the amount and distribution of the pigment melanin. The melanin is produced by the melanocytes in the basal layer of the epidermis. This research characterize the spectral response of the human skin using the coefficients of Fourier series expansion. Simulating the radiative transfer equation for the Monte Carlo method to vary the concentration of the melanocytes (fme) in a simplified model of human skin. It fits relating the Fourier series coefficient a0 with fme. Therefore it is possible to recover the skin biophysical parameter.
Guo, Zheng; Yuan, Hong-Fu; Zhang, Xian; Song, Chun-Feng; Li, Xiao-Yu; Xie, Jin-Chun
2011-06-01
In the present paper, a new approach to fast determination of contents of nutrients, including total nitrogen content (N), P2O5 content (P) and K2O content (K), and of stone powder content in compound fertilizer composed of urea, ammonium dihydrogen phosphate, potassium chloride and stone powder was proposed using near infrared diffuse reflectance spectroscopy. PLS models of N, P and stone powder content were built with the SEP values of 0.8, 0.8 and 1.4 respectively. The information on which stone powder content model was built is the spectrum of crystal water existing in stone powder. K content was calculated using other ingredientcontents by normalization principle with a SEP value of 1.5. Although the SEP values are a little larger than the reproducibility errors of the GB/T methods which are conventional methods, the new method can be accepted by situ quality control in the production process of compound fertilizer.
Construction and study of exact ground states for a class of quantum antiferromagnets
Fannes, M.
1989-01-01
Techniques of quantum probability are used to construct the exact ground states for a class of quantum spin systems in one dimension. This class in particular contains the antiferromagnetic models introduced by various authors under the name of VBS-models. The construction permits a detailed study of these ground states. (A.C.A.S.) [pt
Ground state of charged Base and Fermi fluids in strong coupling
Mazighi, R.
1982-03-01
The ground state and excited states of the charged Bose gas were studied (wave function, equation of state, thermodynamics, application of Feynman theory). The ground state of the charged Fermi gas was also investigated together with the miscibility of charged Bose and Fermi gases at 0 deg K (bosons-bosons, fermions-bosons and fermions-fermions) [fr
Long range order in the ground state of two-dimensional antiferromagnets
Neves, E.J.; Perez, J.F.
1985-01-01
The existence of long range order is shown in the ground state of the two-dimensional isotropic Heisenberg antiferromagnet for S >= 3/2. The method yields also long range order for the ground state of a larger class of anisotropic quantum antiferromagnetic spin systems with or without transverse magnetic fields. (Author) [pt
Ab initio calculation atomics ground state wave function for interactions Ion- Atom
Shojaee, F.; Bolori zadeh, M. A.
2007-01-01
Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.
Ground State Structure of a Coupled 2-Fermion System in Supersymmetric Quantum Mechanics
Finster, Felix
1997-05-01
We prove the uniqueness of the ground state for a supersymmetric quantum mechanical system of two fermions and two bosons, which is closely related to theN=1 WZ-model. The proof is constructive and gives detailed information on what the ground state looks like
Ground state structure of a coupled 2-fermion system in supersymmetric quantum mechanics
Finster, F.
1997-01-01
We prove the uniqueness of the ground state for a supersymmetric quantum mechanical system of two fermions and two bosons, which is closely related to the N=1 WZ-model. The proof is constructive and gives detailed information on what the ground state looks like. copyright 1997 Academic Press, Inc
Report of the key-comparison of spectral diffuse reflectance (EURAMET.PR-K5) (Ref. 619)
Andor, György; Gál, Péter
2018-01-01
This report details the final results of the EURAMET comparison on regular spectral transmittance carried out between 2006 and 2016. The aim of this comparison was to check the agreement of measurement of the spectral diffuse reflectance among participants, using the measurement geometry of d/0 or 0/d in the wavelength range of 360 nm to 780 nm at 20 nm increment. We used a star type comparison: first the participants sent their samples to the pilot, than the pilot measured all the samples of the participants and sent them back. The participants measured the samples and sent them to the pilot for control measurement. Six standards were used as reference standards in order to maintain the scale during the comparison. These were three samples of BCR-406 opal glasses (BCR 30506; BCR 30303; BCR 30704), an MC20 Russian opal glass (MC 4777) and two samples made of pressed halon (polytetrafluoroethylene) powder (halon 2007A; halon 2007C). These six samples were designated as the Comparison reference standards. The diffuse reflectance was initially measured on the OMH (BFKH) absolute reflectometer. The link to the CCPR-K5 results was BFKH, and the check on BFKH was the PTB results who also participated in the CCPR-K5 comparison. The participants were GUM, INM, LNE, METAS, BFKH, PTB, SP. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCPR, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).
Arena, Matteo P.; Porter, Marc D.; Fritz, James S.
2002-01-01
A new, rapid methodology for trace analysis using solid-phase extraction is described. The two-step methodology is based on the concentration of an analyte onto a membrane disk and on the determination by diffuse reflectance spectroscopy of the amount of analyte extracted on the disk surface. This method, which is adaptable to a wide range of analytes, has been used for monitoring ppm levels of iodine and iodide in spacecraft water. Iodine is used as a biocide in spacecraft water. For these determinations, a water sample is passed through a membrane disk by means of a 10-mL syringe that is attached to a disk holder assembly. The disk, which is a polystyrene-divinylbenzene composite, is impregnated with poly(vinylpyrrolidone) (PVP), which exhaustively concentrates iodine as a yellow iodine-PVP complex. The amount of concentrated iodine is then determined in only 2 s by using a hand-held diffuse reflectance spectrometer by comparing the result with a calibration curve based on the Kubelka-Munk function. The same general procedure can be used to determine iodide levels after its facile and exhaustive oxidation to iodine by peroxymonosulfate (i.e., Oxone reagent). For samples containing both analytes, a two-step procedure can be used in which the iodide concentration is calculated from the difference in iodine levels before and after treatment of the sample with peroxymonosulfate. With this methodology, iodine and iodide levels in the 0.1-5.0 ppm range can be determined with a total workup time of approximately 60 s with a RSD of approximately 6%.
Belau, Markus; Ninck, Markus; Hering, Gernot; Spinelli, Lorenzo; Contini, Davide; Torricelli, Alessandro; Gisler, Thomas
2010-09-01
We introduce a method for noninvasively measuring muscle contraction in vivo, based on near-infrared diffusing-wave spectroscopy (DWS). The method exploits the information about time-dependent shear motions within the contracting muscle that are contained in the temporal autocorrelation function g(1)(τ,t) of the multiply scattered light field measured as a function of lag time, τ, and time after stimulus, t. The analysis of g(1)(τ,t) measured on the human M. biceps brachii during repetitive electrical stimulation, using optical properties measured with time-resolved reflectance spectroscopy, shows that the tissue dynamics giving rise to the speckle fluctuations can be described by a combination of diffusion and shearing. The evolution of the tissue Cauchy strain e(t) shows a strong correlation with the force, indicating that a significant part of the shear observed with DWS is due to muscle contraction. The evolution of the DWS decay time shows quantitative differences between the M. biceps brachii and the M. gastrocnemius, suggesting that DWS allows to discriminate contraction of fast- and slow-twitch muscle fibers.
Brandon S Nichols
Full Text Available In an ongoing effort to address the clear clinical unmet needs surrounding breast conserving surgery (BCS, our group has developed a next-generation multiplexed optical-fiber-based tool to assess breast tumor margin status during initial surgeries. Specifically detailed in this work is the performance and clinical validation of a research-grade intra-operative tool for margin assessment based on diffuse optical spectroscopy. Previous work published by our group has illustrated the proof-of-concept generations of this device; here we incorporate a highly optimized quantitative diffuse reflectance imaging (QDRI system utilizing a wide-field (imaging area = 17 cm(2 49-channel multiplexed fiber optic probe, a custom raster-scanning imaging platform, a custom dual-channel white LED source, and an astronomy grade imaging CCD and spectrograph. The system signal to noise ratio (SNR was found to be greater than 40 dB for all channels. Optical property estimation error was found to be less than 10%, on average, over a wide range of absorption (μa = 0-8.9 cm(-1 and scattering (μs' = 7.0-9.7 cm(-1 coefficients. Very low inter-channel and CCD crosstalk was observed (2% max when used on turbid media (including breast tissue. A raster-scanning mechanism was developed to achieve sub-pixel resolution and was found to be optimally performed at an upsample factor of 8, affording 0.75 mm spatially resolved diffuse reflectance images (λ = 450-600 nm of an entire margin (area = 17 cm(2 in 13.8 minutes (1.23 cm(2/min. Moreover, controlled pressure application at the probe-tissue interface afforded by the imaging platform reduces repeated scan variability, providing <1% variation across repeated scans of clinical specimens. We demonstrate the clinical utility of this device through a pilot 20-patient study of high-resolution optical parameter maps of the ratio of the β-carotene concentration to the reduced scattering coefficient. An empirical cumulative
Zhao, Qingliang; Dai, Cuixia; Fan, Shanhui; Lv, Jing; Nie, Liming
2016-10-01
Salicylic acid (SA) has been frequently used as a facial chemical peeling agent (FCPA) in various cosmetics for facial rejuvenation and dermatological treatments in the clinic. However, there is a tradeoff between therapeutic effectiveness and possible adverse effects caused by this agent for cosmetologists. To optimize the cosmetic efficacy with minimal concentration, we proposed a chemical permeation enhancer (CPE) azone to synergistically work with SA on human skin in vivo. The optical properties of human skin after being treated with SA alone and SA combined with azone (SA@azone) were successively investigated by diffuse reflectance spectroscopy (DRS) and optical coherence tomography (OCT). Our results revealed that as the SA concentration increased, the light reflectance decreased and the absorption increased. We also found that SA@azone exhibited a synergistic effect on enhancing light penetration and OCT imaging depth. We demonstrated that the combination of DRS and OCT techniques could be used as a noninvasive, rapid and accurate measurement method to monitor the subtle changes of skin tissue after treatment with FCPA and CPE. The approach will greatly benefit the development of clinical cosmetic surgery, dermatosis diagnosis and therapeutic effect inspection in related biomedical studies.
Li, D.T.; Li, W.; Sun, Q.L.; Li, B.Q. [Chinese Academy of Science, Taiyuan (China). Inst. for Coal Chemistry
2003-04-01
A new method using the small porcelain as the reactor combined with increasing the flow rate of carrier gas was proposed, which has the advantage of excluding the condensation of volatile produced by heated solid samples on the windows during in situ diffuse reflectance FTIR experiment. Moreover, the feasibility of this method was also discussed. Using this method, the distribution and thermal stability of hydrogen bonds in coal macerals obtained from two coals were studied. The results show that the differences between the distribution of hydrogen bonds formed by hydroxyl group in the macerals of two coals were very similar. For the vitrinites the thermal stability of SH-N, carboxylic acid dimmers and self-associated OH is higher than those in inertinites but for OH-N and hydroxyl tetramers and OH-OR{sub 2} there are no obvious laws. For OH-{pi}, its content increased with increasing temperature to 350-380{sup o}C, and then decreased with further heating. The variation of hydrogen bonds in macerals reflects the difference in their structure.
Towards 6Li-40K ground state molecules
Brachmann, Johannes Felix Simon
2013-01-01
The production of a quantum gas with strong long - range dipolar interactions is a major scientific goal in the research field of ultracold gases. In their ro - vibrational ground state Li-K dimers possess a large permanent dipole moment, which could possibly be exploited for the realization of such a quantum gas. A production of these molecules can be achieved by the association of Li and K at a Feshbach resonance, followed by a coherent state transfer. In this thesis, detailed theoretical an experimental preparations to achieve state transfer by means of Stimulated Raman Adiabatic Passage (STIRAP) are described. The theoretical preparations focus on the selection of an electronically excited molecular state that is suitable for STIRAP transfer. In this context, molecular transition dipole moments for both transitions involved in STIRAP transfer are predicted for the first time. This is achieved by the calculation of Franck-Condon factors and a determination of the state in which the 6 Li- 40 K Feshbach molecules are produced. The calculations show that state transfer by use of a single STIRAP sequence is experimentally very well feasible. Further, the optical wavelengths that are needed to address the selected states are calculated. The high accuracy of the data will allow to carry out the molecular spectroscopy in a fast and efficient manner. Further, only a comparatively narrow wavelength tuneability of the spectroscopy lasers is needed. The most suitable Feshbach resonance for the production of 6 Li- 40 K molecules at experimentally manageable magnetic field strengths is occurring at 155 G. Experimentally, this resonance is investigated by means of cross-dimensional relaxation. The application of the technique at various magnetic field strengths in the vicinity of the 155 G Feshbach resonance allows a determination of the resonance position and width with so far unreached precision. This reveals the production of molecules on the atomic side of the resonance
Butler, J.J.; Park, H.; Barnes, P.Y.; Early, E.A.; Eijk-Olij, C. van; Zoutman, A.E.; Buller-Leeuwen, S. van; Groote Schaarsberg, J.
2002-01-01
The measurement and long-term monitoring of global total ozone by ultraviolet albedo measuring satellite instruments require accurate and precise determination of the Bi-directional Reflectance Distribution Function (BRDF) of laboratory-based diffusers used in the pre-launch calibration of those instruments. To assess the ability of laboratories to provide accurate Ultra Violet (UV) diffuse BRDF measurements, a BRDF measurement comparison was initiated by the NASA Total Ozone Mapping Spectrom...
Pan, H. J.; Chen, M. T.
2014-12-01
Heavy summer monsoon rainfall along with typhoon-induced extreme precipitation cause frequent geological hazards that often threaten the human's safety and property in Taiwan. These geological hazards can be triggered by both natural factors, and/or have become deteriorated by perturbations from more and more human activities ever since few thousand years ago. However, due to the limit of instrumental records for observing long-term environmental changes in Taiwan, few evidence exist for distinguishing the human-induced impacts from natural climate change. Here we report a study on a high quality marine sediment core (MD103264) which were retrieved from the high sedimentation rate area from offshore southwestern Taiwan and present evidence for the long-term climate and possibly human-induced environmental changes since the last glacial. We are using the VIS-NIR Diffuse Reflectance Spectrophotometry (DRS) methods to study the cores. Interpreting the VIS-NIR reflectance spectra through the VARIMAX-rotation, principle component analysis (VPCA) helps conducting rapid and inexpensive measurements for acquiring high-resolution biogenic component, clay, and iron oxide mineral compositional data from the cores. We are also using X-Ray Fluorescence (XRF) analysis, which is also useful in determining the element compositional changes in the core. Our studies aim toward understanding the sediment and element compositional changes that reflect the patterns of changes in precipitation and soil erosion on land since the last glacial to the Holocene, during which the human activities (deforestation, agriculture, and land uses change) may have increased drastically. We will report and interpret the preliminary results of the optical analyses of the core.
The significant role of covalency in determining the ground state of cobalt phthalocyanines molecule
Jing Zhou
2016-03-01
Full Text Available To shed some light on the metal 3d ground state configuration of cobalt phthalocyanines system, so far in debate, we present an investigation by X-ray absorption spectroscopy (XAS at Co L2,3 edge and theoretical calculation. The density functional theory calculations reveal highly anisotropic covalent bond between central cobalt ion and nitrogen ligands, with the dominant σ donor accompanied by weak π-back acceptor interaction. Our combined experimental and theoretical study on the Co-L2,3 XAS spectra demonstrate a robust ground state of 2A1g symmetry that is built from 73% 3d7 character and 27% 3 d 8 L ¯ ( L ¯ denotes a ligand hole components, as the first excited-state with 2Eg symmetry lies about 158 meV higher in energy. The effect of anisotropic and isotropic covalency on the ground state was also calculated and the results indicate that the ground state with 2A1g symmetry is robust in a large range of anisotropic covalent strength while a transition of ground state from 2A1g to 2Eg configuration when isotropic covalent strength increases to a certain extent. Here, we address a significant anisotropic covalent effect of short Co(II-N bond on the ground state and suggest that it should be taken into account in determining the ground state of analogous cobalt complexes.
Exact many-electron ground states on diamond and triangle Hubbard chains
Gulacsi, Zsolt; Kampf, Arno; Vollhardt, Dieter
2009-01-01
We construct exact ground states of interacting electrons on triangle and diamond Hubbard chains. The construction requires (1) a rewriting of the Hamiltonian into positive semidefinite form, (2) the construction of a many-electron ground state of this Hamiltonian, and (3) the proof of the uniqueness of the ground state. This approach works in any dimension, requires no integrability of the model, and only demands sufficiently many microscopic parameters in the Hamiltonian which have to fulfill certain relations. The scheme is first employed to construct exact ground state for the diamond Hubbard chain in a magnetic field. These ground states are found to exhibit a wide range of properties such as flat-band ferromagnetism and correlation induced metallic, half-metallic or insulating behavior, which can be tuned by changing the magnetic flux, local potentials, or electron density. Detailed proofs of the uniqueness of the ground states are presented. By the same technique exact ground states are constructed for triangle Hubbard chains and a one-dimensional periodic Anderson model with nearest-neighbor hybridization. They permit direct comparison with results obtained by variational techniques for f-electron ferromagnetism due to a flat band in CeRh 3 B 2 . (author)
The quantum n-body problem in dimension d ⩾ n – 1: ground state
Miller, Willard, Jr.; Turbiner, Alexander V.; Escobar-Ruiz, M. A.
2018-05-01
We employ generalized Euler coordinates for the n body system in dimensional space, which consists of the centre-of-mass vector, relative (mutual) mass-independent distances r ij and angles as remaining coordinates. We prove that the kinetic energy of the quantum n-body problem for can be written as the sum of three terms: (i) kinetic energy of centre-of-mass, (ii) the second order differential operator which depends on relative distances alone and (iii) the differential operator which annihilates any angle-independent function. The operator has a large reflection symmetry group and in variables is an algebraic operator, which can be written in terms of generators of the hidden algebra . Thus, makes sense of the Hamiltonian of a quantum Euler–Arnold top in a constant magnetic field. It is conjectured that for any n, the similarity-transformed is the Laplace–Beltrami operator plus (effective) potential; thus, it describes a -dimensional quantum particle in curved space. This was verified for . After de-quantization the similarity-transformed becomes the Hamiltonian of the classical top with variable tensor of inertia in an external potential. This approach allows a reduction of the dn-dimensional spectral problem to a -dimensional spectral problem if the eigenfunctions depend only on relative distances. We prove that the ground state function of the n body problem depends on relative distances alone.
Hydrogen-like spectrum of spontaneously created brane universes with de-Sitter ground state
Davidson, Aharon
2018-05-01
Unification of Randall-Sundrum and Regge-Teitelboim brane cosmologies gives birth to a serendipitous Higgs-deSitter interplay. A localized Dvali-Gabadadze-Porrati scalar field, governed by a particular (analytically derived) double-well quartic potential, becomes a mandatory ingredient for supporting a deSitter brane universe. When upgraded to a general Higgs potential, the brane surface tension gets quantized, resembling a Hydrogen atom spectrum, with deSitter universe serving as the ground state. This reflects the local/global structure of the Euclidean manifold: From finite energy density no-boundary initial conditions, via a novel acceleration divide filter, to exact matching conditions at the exclusive nucleation point. Imaginary time periodicity comes as a bonus, with the associated Hawking temperature vanishing at the continuum limit. Upon spontaneous creation, while a finite number of levels describe universes dominated by a residual dark energy combined with damped matter oscillations, an infinite tower of excited levels undergo a Big Crunch.
High-field magnetoconductance in La-Sr manganites of FM and AFM ground states
Jirák, Zdeněk; Kaman, Ondřej; Knížek, Karel; Levinský, Petr; Míšek, Martin; Veverka, Pavel; Hejtmánek, Jiří
2018-06-01
Large-grain La1-xSrxMnO3 ceramic samples of compositions x = 0.45 and 0.55, representing the ferromagnetic (FM) and A-type antiferromagnetic (AFM) ground states, were produced via classical sintering at 1500 °C of cold-pressed sol-gel prepared single-phase nanoparticles. Using the same precursors, nanogranular forms of both manganite ceramics were prepared by fast spark plasma sintering at low temperature of 900 °C, which limits the growth of crystal grains. The magnetotransport of both the bulk and nanogranular forms was investigated in a broad range of magnetic fields up to 130 kOe and analyzed on the basis of detailed magnetic measurements. Both the large-grain and nanogranular systems with x = 0.45, possessing a pure FM state with similar Curie tempereature TC ≈ 345 K), show nearly the same conductivity enhancement in external fields when expressed relatively to the zero-field values. This positive magnetoconductance (MC) can be separated into two terms: (i) the hysteretic low-field MC that reflects the field-induced orientation of magnetic moments of individual grains, and (ii) the high-field MC that depends linearly on external field. In the case of large-grain ceramics with x = 0.55, a partially ordered FM state formed below TC = 264 K is replaced by pure A-type AFM ground state below 204 K. This A-type AFM state is characterized by positive magnetoconductance that is essentially of quadratic dependence on external field in the investigated range up to 130 kOe. On contrary, the nanogranular product with x = 0.55 exhibits a mixed FM/AFM state at low temperatures, and, as a consequence, its magnetotransport combines the features of FM and A-type AFM systems, in which the quadratic term is much enhanced and clearly dominates at high fields. For interpretation of observed behaviors, the theory of grain-boundary tunneling is revisited.
Kolmann, Stephen J.; Jordan, Meredith J. T.
2010-02-01
One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.
Kolmann, Stephen J; Jordan, Meredith J T
2010-02-07
One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.
Study of structure and potential energy curve for ground state X1Σ+ of LaF
Chen Linhong; Shang Rencheng
2002-01-01
The equilibrium geometry, harmonic frequency and dissociation energy of the molecule LaF have been calculated on several kinds of computation levels with energy-consistent relativistic effective core potentials and valence basis sets including polarization functions 4f2g and diffuse functions 1s1p1d. The possible electronic state and its reasonable dissociation limit for the ground state of LaF are determined based on Atomic and Molecular Reaction Statics (AMRS). The potential energy curve scan for the ground state X 1 Σ + has been carried out with B3LYP method of density functional theory. Murrell-Sorbie analytic potential energy function and its Dunham expansion around equilibrium position have been also derived with a nonlinear least-square fit. The calculated spectroscopic constants are in good agreement with the experimental results of vibrational spectra. The analytical function obtained here is of great realistic importance due to its use in calculating fine transitional structure of vibrational spectra and the reaction dynamic process between atoms and molecules
Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering
Ruedenberg, K.; Schwarz, W.H.E.
1990-01-01
Presuming that chemical insight can be gained from the difference between the molecular electron density and the superposition of the ground-state densities of the atoms in a molecule, it is pointed out that, for atoms with degenerate ground states, an unpromoted ''atom in a molecule'' is represented by a specific ensemble of the degenerate atomic ground-state wave functions and that this ensemble is determined by the anisotropic local surroundings. The resulting atomic density contributions are termed oriented ground state densities, and the corresponding density difference is called the chemical deformation density. The constraints implied by this conceptual approach for the atomic density contributions are formulated and a method is developed for determining them from x-ray scattering data. The electron density of the appropriate promolecule and its x-ray scattering are derived, the determination of the parameters of the promolecule is outlined, and the chemical deformation density is formulated
Sut-Lohmann, Magdalena; Raab, Thomas
2017-04-01
Contaminated sites create a significant risk to human health, by poisoning drinking water, soil, air and as a consequence food. Continuous release of persistent iron-cyanide (Fe-CN) complexes from various industrial sources poses a high hazard to the environment and indicates the necessity to analyze considerable amount of samples. At the present time quantitative determination of Fe-CN concentration in soil usually requires a time consuming two step process: digestion of the sample (e.g., micro distillation system) and its analytical detection performed, e.g., by automated spectrophotometrical flow injection analysis (FIA). In order to determine the feasibility of diffuse reflectance infrared Fourier spectroscopy (DRIFTS) to quantify the Fe-CN complexes in soil matrix, 42 soil samples were collected (8 to 12.520 mg kg-1CN) indicating single symmetrical CN band in the range 2092 - 2084 cm-1. Partial least squares (PLS) calibration-validation model revealed IR response to CNtot exceeding 1268 mg kg-1 (limit of detection, LOD). Subsequently, leave-one-out cross-validation (LOO-CV) was performed on soil samples containing low CNtot (900 mg kg-1 resulted in LOD equal to 3494 mg kg-1. Our results indicate that spectroscopic data in combination with PLS statistics can efficiently be used to predict Fe-CN concentrations in soil. We conclude that the protocol applied in this study can strongly reduce the time and costs essential for the spatial and vertical screening of the site affected by complexed Fe-CN.
Elijah Bitange Ndemo
2015-03-01
Full Text Available This paper narrates how an innovative political institution in Kenya gained support from private sector players in the Information and Communications Technology (ICT sector. The paper is centered on the reflections of a top civil servant who leveraged Lewin’s theoretical foundations and leadership to propel Kenya from obscurity to global renown in the ICT arena. The paper details the leadership of key players in the political system explaining on how their tolerance for risk encouraged ICT diffusion and innovation in Kenya. The paper delves into the details of executive decision making and how those decisions influence different stakeholders. The analysis reveals why Kenya succeeded where its neighbours did not. It shows that Kenya’s continued success in ICTs depends upon its stability – endemic corruption and previous political decisions could threaten this. The paper will also highlight the emergence of a new crop of innovators developing new applications across all sectors including education, health, agriculture and financial services.
Spliethoff, Jarich W.; de Boer, Lisanne L.; Meier, Mark A. J.; Prevoo, Warner; de Jong, Jeroen; Kuhlmann, Koert; Bydlon, Torre M.; Sterenborg, Henricus J. C. M.; Hendriks, Benno H. W.; Ruers, Theo J. M.
2016-09-01
There is a strong need to develop clinical instruments that can perform rapid tissue assessment at the tip of smart clinical instruments for a variety of oncological applications. This study presents the first in vivo real-time tissue characterization during 24 liver biopsy procedures using diffuse reflectance (DR) spectroscopy at the tip of a core biopsy needle with integrated optical fibers. DR measurements were performed along each needle path, followed by biopsy of the target lesion using the same needle. Interventional imaging was coregistered with the DR spectra. Pathology results were compared with the DR spectroscopy data at the final measurement position. Bile was the primary discriminator between normal liver tissue and tumor tissue. Relative differences in bile content matched with the tissue diagnosis based on histopathological analysis in all 24 clinical cases. Continuous DR measurements during needle insertion in three patients showed that the method can also be applied for biopsy guidance or tumor recognition during surgery. This study provides an important validation step for DR spectroscopy-based tissue characterization in the liver. Given the feasibility of the outlined approach, it is also conceivable to make integrated fiber-optic tools for other clinical procedures that rely on accurate instrument positioning.
Gómora-Herrera, Diana; Navarrete Bolaños, Juan; Lijanova, Irina V; Olivares-Xometl, Octavio; Likhanova, Natalya V
2018-04-01
The effects exerted by the adsorption of vapors of a non-polar compound (deuterated benzene) and a polar compound (water) on the surface of Ottawa sand and a sample of reservoir sand (Channel), which was previously impregnated with silicon oil or two kinds of surfactants, (2-hydroxyethyl) trimethylammonium oleate (HETAO) and (2-hydroxyethyl)trimethylammonium azelate (HETAA), were studied by diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and thermogravimetric analysis (TGA). The surface chemistry of the sandstone rocks was elucidated by X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDX). Terminal surface groups such as hydroxyls can strongly adsorb molecules that interact with these surface groups (surfactants), resulting in a wettability change. The wettability change effect suffered by the surface after treating it with surfactants was possible to be detected by the DRIFTS technique, wherein it was observed that the surface became more hydrophobic after being treated with silicon oil and HETAO; the surface became more hydrophilic after treating it with HETAA.
Reis, Nádia; Franca, Adriana S; Oliveira, Leandro S
2013-10-15
The current study presents an application of Diffuse Reflectance Infrared Fourier Transform Spectroscopy for detection and quantification of fraudulent addition of commonly employed adulterants (spent coffee grounds, coffee husks, roasted corn and roasted barley) to roasted and ground coffee. Roasted coffee samples were intentionally blended with the adulterants (pure and mixed), with total adulteration levels ranging from 1% to 66% w/w. Partial Least Squares Regression (PLS) was used to relate the processed spectra to the mass fraction of adulterants and the model obtained provided reliable predictions of adulterations at levels as low as 1% w/w. A robust methodology was implemented that included the detection of outliers. High correlation coefficients (0.99 for calibration; 0.98 for validation) coupled with low degrees of error (1.23% for calibration; 2.67% for validation) confirmed that DRIFTS can be a valuable analytical tool for detection and quantification of adulteration in ground, roasted coffee. Copyright © 2013 Elsevier B.V. All rights reserved.
Lappa, Alexander V.; Kulikovskiy, Artem N.; Busarov, Oleg G.
2014-03-01
The paper presents a new method for distant non-destructive determination of concentration of light absorbing admixtures in turbid media. In particular, it is intended for non-invasive in vivo control of accumulation in patient tissues of various biochemicals introduced to the patients for chemotherapy, photodynamic therapy or diagnostics. It is require that the admixture absorption spectrum should have a clearly marked peak in the wavelength region where the pure medium one varies regularly. Fluorescence of admixtures is not required. The method uses the local diffuse reflectance spectroscopy with optical fiber probe including one emitting and two reading There are several features in the method: the value to be determined is absolute concentration of admixtures; the method needs no calibration measurements on phantoms; it needs no reference measurements on sample with zero admixture concentration; it uses a two parametric kinetic light propagation model and original algorithms to resolve direct and inverse tasks of radiation transport theory. Experimental testing passed with tissue equivalent phantoms and different admixtures, including a chlorine photosensitizer, showed accuracy under 10% in all cases.
Surov, Alexey; Meyer, Hans Jonas; Winter, Karsten; Richter, Cindy; Hoehn, Anna-Kathrin
2018-05-04
Our purpose was to analyze associations between apparent diffusion coefficient (ADC) histogram analysis parameters and histopathologicalfeatures in head and neck squamous cell carcinoma (HNSCC). The study involved 32 patients with primary HNSCC. For every tumor, the following histogram analysis parameters were calculated: ADCmean, ADCmax, ADC min , ADC median , ADC mode , P10, P25, P75, P90, kurtosis, skewness, and entropy. Furthermore, proliferation index KI 67, cell count, total and average nucleic areas were estimated. Spearman's correlation coefficient (p) was used to analyze associations between investigated parameters. In overall sample, all ADC values showed moderate inverse correlations with KI 67. All ADC values except ADCmax correlated inversely with tumor cellularity. Slightly correlations were identified between total/average nucleic area and ADC mean , ADC min , ADC median , and P25. In G1/2 tumors, only ADCmode correlated well with Ki67. No statistically significant correlations between ADC parameters and cellularity were found. In G3 tumors, Ki 67 correlated with all ADC parameters except ADCmode. Cell count correlated well with all ADC parameters except ADCmax. Total nucleic area correlated inversely with ADC mean , ADC min , ADC median , P25, and P90. ADC histogram parameters reflect proliferation potential and cellularity in HNSCC. The associations between histopathology and imaging depend on tumor grading.
Yin, Changhai; Iqbal, Jibran; Hu, Huilian; Liu, Bingxiang; Zhang, Lei; Zhu, Bilin; Du, Yiping
2012-09-30
A simple, sensitive and selective solid phase reflectometry method is proposed for the determination of trace mercury in aqueous samples. The complexation reagent dithizone was firstly injected into the properly buffered solution with vigorous stirring, which started a simultaneous formation of nanoparticles suspension of dithizone and its complexation reaction with the mercury(II) ions to make Hg-dithizone nanoparticles. After a definite time, the mixture was filtered with membrane, and then quantified directly on the surface of the membrane by using integrating sphere accessory of the UV-visible spectrophotometer. The quantitative analysis was carried out at a wavelength of 485 nm since it yielded the largest difference in diffuse reflectance spectra before and after reaction with mercury(II).A good linear correlation in the range of 0.2-4.0 μg/L with a squared correlation coefficient (R(2)) of 0.9944 and a detection limit of 0.12 μg/L were obtained. The accuracy of the method was evaluated by the analysis of spiked mercury(II) concentrations determined using this method along with those determined by the atomic fluorescence mercury vapourmeter and the results obtained were in good agreement. The proposed method was applied to the determination of mercury in tap water and river water samples with the recovery in an acceptable range (95.7-105.3%). Copyright © 2012 Elsevier B.V. All rights reserved.
Karlsson, Hanna; Pettersson, Anders; Larsson, Marcus; Strömberg, Tomas
2011-02-01
Model based analysis of calibrated diffuse reflectance spectroscopy can be used for determining oxygenation and concentration of skin chromophores. This study aimed at assessing the effect of including melanin in addition to hemoglobin (Hb) as chromophores and compensating for inhomogeneously distributed blood (vessel packaging), in a single-layer skin model. Spectra from four humans were collected during different provocations using a twochannel fiber optic probe with source-detector separations 0.4 and 1.2 mm. Absolute calibrated spectra using data from either a single distance or both distances were analyzed using inverse Monte Carlo for light transport and Levenberg-Marquardt for non-linear fitting. The model fitting was excellent using a single distance. However, the estimated model failed to explain spectra from the other distance. The two-distance model did not fit the data well at either distance. Model fitting was significantly improved including melanin and vessel packaging. The most prominent effect when fitting data from the larger separation compared to the smaller separation was a different light scattering decay with wavelength, while the tissue fraction of Hb and saturation were similar. For modeling spectra at both distances, we propose using either a multi-layer skin model or a more advanced model for the scattering phase function.
Dadgar, Sina; Rodríguez Troncoso, Joel; Rajaram, Narasimhan
2018-02-01
Currently, anatomical assessment of tumor volume performed several weeks after completion of treatment is the clinical standard to determine whether a cancer patient has responded to a treatment. However, functional changes within the tumor could potentially provide information regarding treatment resistance or response much earlier than anatomical changes. We have used diffuse reflectance spectroscopy to assess the short and long-term re-oxygenation kinetics of a human head and neck squamous cell carcinoma xenografts in response to radiation therapy. First, we injected UM-SCC-22B cell line into the flank of 50 mice to grow xenografts. Once the tumor volume reached 200 mm3 (designated as Day 1), the mice were distributed into radiation and control groups. Members of radiation group underwent a clinical dose of radiation of 2 Gy/day on Days 1, 4, 7, and 10 for a cumulative dose of 8 Gy. DRS spectra of these tumors were collected for 14 days during and after therapy, and the collected spectra of each tumor were converted to its optical properties using a lookup table-base inverse model. We found statistically significant differences in tumor growth rate between two groups which is in indication of the sensitivity of this cell line to radiation. We further acquired significantly different contents of hemoglobin and scattering magnitude and size in two groups. The scattering has previously been associated with necrosis. We furthermore found significantly different time-dependent changes in vascular oxygenation and tumor hemoglobin concentration in post-radiation days.
Traulsen, Marie Lund; Härelind Ingelsten, H.; Kammer Hansen, Kent
2012-01-01
In the present work Diffuse Reflectance Infrared Fourier Transform (DRIFT) spectroscopy is applied to study the adsorption of NOx at 300-500 °C in different atmospheres on gadolinium doped ceria (CGO), an important material in electrodes investigated for electrochemical NOx removal. Furthermore...
Butler, J.J.; Park, H.; Barnes, P.Y.; Early, E.A.; Eijk-Olij, C. van; Zoutman, A.E.; Buller-Leeuwen, S. van; Groote Schaarsberg, J.
2002-01-01
The measurement and long-term monitoring of global total ozone by ultraviolet albedo measuring satellite instruments require accurate and precise determination of the Bi-directional Reflectance Distribution Function (BRDF) of laboratory-based diffusers used in the pre-launch calibration of those
Pade approximants for the ground-state energy of closed-shell quantum dots
Gonzalez, A.; Partoens, B.; Peeters, F.M.
1997-08-01
Analytic approximations to the ground-state energy of closed-shell quantum dots (number of electrons from 2 to 210) are presented in the form of two-point Pade approximants. These Pade approximants are constructed from the small- and large-density limits of the energy. We estimated that the maximum error, reached for intermediate densities, is less than ≤ 3%. Within that present approximation the ground-state is found to be unpolarized. (author). 21 refs, 3 figs, 2 tabs
A simple parameter-free wavefunction for the ground state of two-electron atoms
Ancarani, L U; Rodriguez, K V; Gasaneo, G
2007-01-01
We propose a simple and pedagogical wavefunction for the ground state of two-electron atoms which (i) is parameter free (ii) satisfies all two-particle cusp conditions (iii) yields reasonable ground-state energies, including the prediction of a bound state for H - . The mean energy, and other mean physical quantities, is evaluated analytically. The simplicity of the result can be useful as an easy-to-use wavefunction when testing collision models
Many electron variational ground state of the two dimensional Anderson lattice
Zhou, Y.; Bowen, S.P.; Mancini, J.D.
1991-02-01
A variational upper bound of the ground state energy of two dimensional finite Anderson lattices is determined as a function of lattice size (up to 16 x 16). Two different sets of many-electron basis vectors are used to determine the ground state for all values of the coulomb integral U. This variational scheme has been successfully tested for one dimensional models and should give good estimates in two dimensions
Ground-state energy for 1D (t,U,X)-model at low densities
Buzatu, F.D.
1992-09-01
In describing the properties of quasi-1D materials with a highly-screened interelectronic potential, an attractive hopping term has to be added to the Hubbard Hamiltonian. The effective interaction and the ground-state energy in ladder approximation are analyzed. At low electronic densities, the attractive part of the interaction, initially smaller than the repulsive term, can become more effective, the ground-state energy decreasing below the unperturbed value. (author). 12 refs, 4 figs
Dolotov, L E; Sinichkin, Yu P; Tuchin, Valerii V; Al'tshuler, G B; Yaroslavskii, I V
2011-01-01
The specific features of diffuse reflection from different areas of human face skin for laser and non-laser sources of visible and near-IR light have been investigated to localise the closed-eye (eyelid) region. In the visible spectral range the reflection from the eyelid skin surface can be differentiated by measuring the slope of the spectral dependence of the effective optical density of skin in the wavelength range from 650 to 700nm. In the near-IR spectral range the reflectances of the skin surface at certain wavelengths, normalised to the forehead skin reflectance, can be used as a criterion for differentiating the eyelid skin. In this case, a maximum discrimination is obtained when measuring the skin reflectances at laser wavelengths of 1310 and 1470nm, which correspond to the spectral ranges of maximum and minimum water absorption. (optical technologies in biophysics and medicine)
Carmody, Onuma; Frost, Ray L; Kristóf, János; Kokot, Serge; Kloprogge, J Theo; Makó, Eva
2006-12-01
Studies of kaolinite surfaces are of industrial importance. One useful method for studying the changes in kaolinite surface properties is to apply chemometric analyses to the kaolinite surface infrared spectra. A comparison is made between the mechanochemical activation of Kiralyhegy kaolinites with significant amounts of natural quartz and the mechanochemical activation of Zettlitz kaolinite with added quartz. Diffuse reflectance infrared Fourier transform (DRIFT) spectra were analyzed using principal component analysis (PCA) and multi-criteria decision making (MCDM) methods, the preference ranking organization method for enrichment evaluations (PROMETHEE) and geometrical analysis for interactive assistance (GAIA). The clear discrimination of the Kiralyhegy spectral objects on the two PC scores plots (400-800 and 800-2030 cm(-1)) indicated the dominance of quartz. Importantly, no ordering of any spectral objects appeared to be related to grinding time in the PC plots of these spectral regions. Thus, neither the kaolinite nor the quartz are systematically responsive to grinding time according to the spectral criteria investigated. The third spectral region (2600-3800 cm(-1), OH vibrations), showed apparent systematic ordering of the Kiralyhegy and, to a lesser extent, Zettlitz spectral objects with grinding time. This was attributed to the effect of the natural quartz on the delamination of kaolinite and the accompanying phenomena (i.e., formation of kaolinite spheres and water). The mechanochemical activation of kaolinite and quartz, through dry grinding, results in changes to the surface structure. Different grinding times were adopted to study the rate of destruction of the kaolinite and quartz structures. This relationship (i.e., grinding time) was classified using PROMETHEE and GAIA methodology.
Liu, Qian-qian; Ji, Sheng-fu; Wu, Ping-yi; Hu, Lin-hua; Huang, Xiao-fan; Zhu, Ji-qin; Li, Cheng-yue
2009-05-01
Abstract The supported nickel phosphate precursors were prepared by incipient wetness impregnation using nickel nitrate as nickel source, diammonium hydrogen phosphate as phosphorus source, and MCM-41, MCM-48, SBA-15 and SBA-16 as supports, respectively. Then, the supported Ni2 P catalysts were prepared by temperature-programmed reduction in flowing Hz from their nickel phosphate precursors. The in situ diffuse reflectance FTIR spectroscopy (DRIFTS) analysis with the probe molecule CO was carried out to characterize the surface properties. The results indicated that there were significant differences in the spectral features of the samples. The upsilon(CO) absorbances observed for adsorbed CO on mesoporous molecule sieve was attributed to weak physical adsorption. There are four different kinds of upsilon(CO) absorbances observed for adsorbed CO on Ni2 P/MCM-41 catalyst with the following assignments: (1) the formation of Ni(CO)4 at 2055 cm(-1). (2) CO terminally bonded to cus Ni(delta+) (0
Yamanaka, Masanori; Honjo, Shinsuke; Kohmoto, Mahito
1996-01-01
We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing
Mandrà, Salvatore; Zhu, Zheng; Katzgraber, Helmut G
2017-02-17
We study the performance of the D-Wave 2X quantum annealing machine on systems with well-controlled ground-state degeneracy. While obtaining the ground state of a spin-glass benchmark instance represents a difficult task, the gold standard for any optimization algorithm or machine is to sample all solutions that minimize the Hamiltonian with more or less equal probability. Our results show that while naive transverse-field quantum annealing on the D-Wave 2X device can find the ground-state energy of the problems, it is not well suited in identifying all degenerate ground-state configurations associated with a particular instance. Even worse, some states are exponentially suppressed, in agreement with previous studies on toy model problems [New J. Phys. 11, 073021 (2009)NJOPFM1367-263010.1088/1367-2630/11/7/073021]. These results suggest that more complex driving Hamiltonians are needed in future quantum annealing machines to ensure a fair sampling of the ground-state manifold.
Construction of ground-state preserving sparse lattice models for predictive materials simulations
Huang, Wenxuan; Urban, Alexander; Rong, Ziqin; Ding, Zhiwei; Luo, Chuan; Ceder, Gerbrand
2017-08-01
First-principles based cluster expansion models are the dominant approach in ab initio thermodynamics of crystalline mixtures enabling the prediction of phase diagrams and novel ground states. However, despite recent advances, the construction of accurate models still requires a careful and time-consuming manual parameter tuning process for ground-state preservation, since this property is not guaranteed by default. In this paper, we present a systematic and mathematically sound method to obtain cluster expansion models that are guaranteed to preserve the ground states of their reference data. The method builds on the recently introduced compressive sensing paradigm for cluster expansion and employs quadratic programming to impose constraints on the model parameters. The robustness of our methodology is illustrated for two lithium transition metal oxides with relevance for Li-ion battery cathodes, i.e., Li2xFe2(1-x)O2 and Li2xTi2(1-x)O2, for which the construction of cluster expansion models with compressive sensing alone has proven to be challenging. We demonstrate that our method not only guarantees ground-state preservation on the set of reference structures used for the model construction, but also show that out-of-sample ground-state preservation up to relatively large supercell size is achievable through a rapidly converging iterative refinement. This method provides a general tool for building robust, compressed and constrained physical models with predictive power.
Powell, G. L.; Dobbins, A.; Cristy, S. S.; Cliff, T. L.; Meyer, H. M., III; Lucania, J.; Milosevic, Milan
1994-01-01
This report describes the application of reflectance FTIR spectroscopy to the measurement of the oxidation rate of uranium by environmental gases near room temperature. It also describes very efficient evacuable cells designed for 75 degree(s) external reflectance with polarized light and for diffuse reflectance using mid-infrared FTIR spectroscopy. These cells, along with functionally similar remote sensing accessories, have been applied to the study of the oxidation of uranium metal in air, oxygen, and water vapor by precisely measuring the 575 cm-1 band of UO2 and other properties of the corrosion film such as absorbed water and reflective losses caused by film degradation related to pitting or nucleation phenomena.
Apyari, V V; Dmitrienko, S G; Ostrovskaya, V M; Anaev, E K; Zolotov, Y A
2008-07-01
Polyurethane foam (PUF) has been suggested as a solid polymeric reagent for determination of nitrite. The determination is based on the diazotization of end toluidine groups of PUF with nitrite in acidic medium followed by coupling of polymeric diazonium cation with 3-hydroxy-7,8-benzo-1,2,3,4-tetrahydroquinoline. The intensely colored polymeric azodye formed in this reaction can be used as a convenient analytic form for the determination of nitrite by diffuse reflectance spectroscopy (c (min) = 0.7 ng mL(-1)). The possibility of using a desktop scanner, digital camera, and computer data processing for the numerical evaluation of the color intensity of the polymeric azodye has been investigated. A scanner and digital camera can be used for determination of nitrite with the same sensitivity and reproducibility as with diffuse reflectance spectroscopy. The approach developed was applied for determination of nitrite in river water and human exhaled breath condensate.
Ono, T.; Muramoto, T.; Kenmotsu, T.; Kawamura, T.
2008-08-01
We calculated, with a dynamic Monte Carlo code ACAT-DIFFUSE, fluxes of thermal D 2 re-emission, reflection and self-sputtering from a wrought tungsten material during a time sequence of 100 eV D + implantation, post-implanted isothermal out-gassing and thermal desorption spectroscopy. The obtained result agreed well with an existing experiment, where diffusion was considered in the calculations from the beginning of implantation. The three fluxes in the implantation period were shown to be almost comparable. The integrated deuterium flux released in the same period was estimated. The depth profiles of deuterium retained at 300 K in that period indicate that, while their maximum locations did not move, the profiles were broadened out because of fast diffusion. The amount of deuterium retained at 300 K was one order of magnitude higher than that at 473 K. (author)
Gapless Spin-Liquid Ground State in the S =1 /2 Kagome Antiferromagnet
Liao, H. J.; Xie, Z. Y.; Chen, J.; Liu, Z. Y.; Xie, H. D.; Huang, R. Z.; Normand, B.; Xiang, T.
2017-03-01
The defining problem in frustrated quantum magnetism, the ground state of the nearest-neighbor S =1 /2 antiferromagnetic Heisenberg model on the kagome lattice, has defied all theoretical and numerical methods employed to date. We apply the formalism of tensor-network states, specifically the method of projected entangled simplex states, which combines infinite system size with a correct accounting for multipartite entanglement. By studying the ground-state energy, the finite magnetic order appearing at finite tensor bond dimensions, and the effects of a next-nearest-neighbor coupling, we demonstrate that the ground state is a gapless spin liquid. We discuss the comparison with other numerical studies and the physical interpretation of this result.
Extended random-phase approximation with three-body ground-state correlations
Tohyama, M.; Schuck, P.
2008-01-01
An extended random-phase approximation (ERPA) which contains the effects of ground-state correlations up to a three-body level is applied to an extended Lipkin model which contains an additional particle-scattering term. Three-body correlations in the ground state are necessary to preserve the hermiticity of the Hamiltonian matrix of ERPA. Two approximate forms of ERPA which neglect the three-body correlations are also applied to investigate the importance of three-body correlations. It is found that the ground-state energy is little affected by the inclusion of the three-body correlations. On the contrary, three-body correlations for the excited states can become quite important. (orig.)
Quantum ground state and single-phonon control of a mechanical resonator.
O'Connell, A D; Hofheinz, M; Ansmann, M; Bialczak, Radoslaw C; Lenander, M; Lucero, Erik; Neeley, M; Sank, D; Wang, H; Weides, M; Wenner, J; Martinis, John M; Cleland, A N
2010-04-01
Quantum mechanics provides a highly accurate description of a wide variety of physical systems. However, a demonstration that quantum mechanics applies equally to macroscopic mechanical systems has been a long-standing challenge, hindered by the difficulty of cooling a mechanical mode to its quantum ground state. The temperatures required are typically far below those attainable with standard cryogenic methods, so significant effort has been devoted to developing alternative cooling techniques. Once in the ground state, quantum-limited measurements must then be demonstrated. Here, using conventional cryogenic refrigeration, we show that we can cool a mechanical mode to its quantum ground state by using a microwave-frequency mechanical oscillator-a 'quantum drum'-coupled to a quantum bit, which is used to measure the quantum state of the resonator. We further show that we can controllably create single quantum excitations (phonons) in the resonator, thus taking the first steps to complete quantum control of a mechanical system.
Learning Approach on the Ground State Energy Calculation of Helium Atom
Shah, Syed Naseem Hussain
2010-01-01
This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function.The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.
Van der Waals potential and vibrational energy levels of the ground state radon dimer
Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei
2017-08-01
In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.
Probing the 8He ground state via the 8He(p,t)6He reaction
Keeley, N.; Skaza, F.; Lapoux, V.; Alamanos, N.; Auger, F.; Beaumel, D.; Becheva, E.; Blumenfeld, Y.; Delaunay, F.; Drouart, A.; Gillibert, A.; Giot, L.; Kemper, K.W.; Nalpas, L.; Pakou, A.; Pollacco, E.C.; Raabe, R.; Roussel-Chomaz, P.; Rusek, K.; Scarpaci, J.-A.; Sida, J.-L.; Stepantsov, S.; Wolski, R.
2007-01-01
The weakly-bound 8 He nucleus exhibits a neutron halo or thick neutron skin and is generally considered to have an α+4n structure in its ground state, with the four valence neutrons each occupying 1p 3/2 states outside the α core. The 8 He(p,t) 6 He reaction is a sensitive probe of the ground state structure of 8 He, and we present a consistent analysis of new and existing data for this reaction at incident energies of 15.7 and 61.3A MeV, respectively. Our results are incompatible with the usual assumption of a pure (1p 3/2 ) 4 structure and suggest that other configurations such as (1p 3/2 ) 2 (1p 1/2 ) 2 may be present with significant probability in the ground state wave function of 8 He
Antibonding hole ground state in InAs quantum dot molecules
Planelles, Josep [Departament de Química Física i Analítica, Universitat Jaume I, E-12080, Castelló (Spain)
2015-01-22
Using four-band k⋅p Hamiltonians, we study how strain and position-dependent effective masses influence hole tunneling in vertically coupled InAs/GaAs quantum dots. Strain reduces the tunneling and hence the critical interdot distance required for the ground state to change from bonding to antibonding. Variable mass has the opposite effect and a rough compensation leaves little affected the critical bonding-to-antibonding ground state crossover. An alternative implementation of the magnetic field in the envelope function Hamiltonian is given which retrieves the experimental denial of possible after growth reversible magnetically induced bonding-to-antibonding ground state transition, predicted by the widely used Luttinger-Kohn Hamiltonian.
Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model
Links, Jon; Shen, Yibing
2018-05-01
We study the ground-state properties of an atomic-molecular Bose–Einstein condensate model through an exact Bethe Ansatz solution. For a certain range of parameter choices, we prove that the ground-state Bethe roots lie on the positive real-axis. We then use a continuum limit approach to obtain a singular integral equation characterising the distribution of these Bethe roots. Solving this equation leads to an analytic expression for the ground-state energy. The form of the expression is consistent with the existence of a line of quantum phase transitions, which has been identified in earlier studies. This line demarcates a molecular phase from a mixed phase. Certain correlation functions, which characterise these phases, are then obtained through the Hellmann–Feynman theorem.
Validity of single term energy expression for ground state rotational band of even-even nuclei
Sharma, S.; Kumar, R.; Gupta, J.B.
2005-01-01
Full text: There are large numbers of empirical studies of gs band of even-even nuclei in various mass regions. The Bohr-Mottelson's energy expression is E(I) = AX + BX 2 +CX 3 +... where X = I(I+1). The anharmonic vibrator energy expression is: E(I) = al + bl 2 + cl 3 SF model with energy expression: E(I)= pX + qI + rXI... where the terms represents the rotational, vibrational and R-V interaction energy, respectively. The validity f the various energy expressions with two terms had been tested by Sharma for light, medium and heavy mass regions using R I s. R 4 plots (where, spin I=6, 8, 10, 12), which are parameter independent. It was also noted, that of the goodness of energy expression can be judged with the minimum input of energies (i.e. only 2 parameters) and predictability's of the model p to high spins. Recently, Gupta et. al proposed a single term energy expression (SSTE) which was applied for rare earth region. This proposed power law reflected the unity of rotation - vibration in a different way and was successful in explaining the structure of gs-band. It will be useful for test the single term energy expression for light and heavy mass region. The single term expression for energy of ground state band can be written as: E I =axI b , where the index b and the coefficient a are the constant for the band. The values of b+1 and a 1 are as follows: b 1 =log(R 1 )/log(I/2) and a 1 =E I /I b ... The following results were gained: 1) The sharp variation in the value of index b at given spin will be an indication of the change in the shape of the nucleus; 2) The value of E I /I b is fairly constant with spin below back-bending, which reflects the stability of shape with spin; 3) This proposed power law is successful in explaining the structure of gs-band of nuclei
Stability of the electroweak ground state in the Standard Model and its extensions
Di Luzio, Luca; Isidori, Gino; Ridolfi, Giovanni
2016-01-01
We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.
Stability of the electroweak ground state in the Standard Model and its extensions
Di Luzio, Luca, E-mail: diluzio@ge.infn.it [Dipartimento di Fisica, Università di Genova and INFN, Sezione di Genova, Via Dodecaneso 33, I-16146 Genova (Italy); Isidori, Gino [Department of Physics, University of Zürich, Winterthurerstrasse 190, CH-8057 Zürich (Switzerland); Ridolfi, Giovanni [Dipartimento di Fisica, Università di Genova and INFN, Sezione di Genova, Via Dodecaneso 33, I-16146 Genova (Italy)
2016-02-10
We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.
Stability of the electroweak ground state in the Standard Model and its extensions
Luca Di Luzio
2016-02-01
Full Text Available We review the formalism by which the tunnelling probability of an unstable ground state can be computed in quantum field theory, with special reference to the Standard Model of electroweak interactions. We describe in some detail the approximations implicitly adopted in such calculation. Particular attention is devoted to the role of scale invariance, and to the different implications of scale-invariance violations due to quantum effects and possible new degrees of freedom. We show that new interactions characterized by a new energy scale, close to the Planck mass, do not invalidate the main conclusions about the stability of the Standard Model ground state derived in absence of such terms.
Ground State of Bosons in Bose-Fermi Mixture with Spin-Orbit Coupling
Sakamoto, Ryohei; Ono, Yosuke; Hatsuda, Rei; Shiina, Kenta; Arahata, Emiko; Mori, Hiroyuki
2017-07-01
We study an effect of spin-1/2 fermions on the ground state of a Bose system with equal Rashba and Dresselhaus spin-orbit coupling. By using mean-field and tight-binding approximations, we show the ground state phase diagram of the Bose system in the spin-orbit coupled Bose-Fermi mixture and find that the characteristic phase domain, where a spin current of fermions may be induced, can exist even in the presence of a significantly large number of fermions.
Numerical study of the t-J model: Exact ground state and flux phases
Hasegawa, Y.; Poilblanc, D.
1990-01-01
Strongly correlated 2D electrons described by the t-J model are investigated numerically. Exact ground state for one and two holes in a finite cluster with periodic boundary conditions are obtained by using the Lanczos algorithm. The effects of Coulomb repulsion of the holes on the nearest neighbor sites are taken into account. Commensurate flux phases are investigated for the same size of clusters. They are shown to be a good approximation for the ground state specially in the intermediate value of J/t. (author). 21 refs, 3 figs
Fission barriers and asymmetric ground states in the relativistic mean-field theory
Rutz, K.; Reinhard, P.G.; Greiner, W.
1995-01-01
The symmetric and asymmetric fission path for 240 Pu, 232 Th and 226 Ra is investigated within the relativistic mean-field model. Standard parametrizations which are well fitted to nuclear ground-state properties are found to deliver reasonable qualitative and quantitative features of fission, comparable to similar nonrelativistic calculations. Furthermore, stable octupole deformations in the ground states of radium isotopes are investigated. They are found in a series of isotopes, qualitatively in agreement with nonrelativistic models. But the quantitative details differ amongst the models and between the various relativistic parametrizations. (orig.)
Numerical study of ground state and low lying excitations of quantum antiferromagnets
Trivedi, N.; Ceperley, D.M.
1989-01-01
The authors have studied, via Green function Monte Carlo (GFMC), the S = 1/2 Heisenberg quantum antiferromagnet in two dimensions on a square lattice. They obtain the ground state energy with only statistical errors E 0 /J = -0.6692(2), the staggered magnetization m † = 0.31(2), and from the long wave length behavior of the structure factor, the spin wave velocity c/c o = 1.14(5). They show that the ground state wave function has long range pair correlations arising from the zero point motion of spin waves
Ground state energy and width of 7He from 8Li proton knockout
Denby, D. H.; DeYoung, P. A.; Hall, C. C.; Baumann, T.; Bazin, D.; Spyrou, A.; Breitbach, E.; Howes, R.; Brown, J.; Frank, N.; Gade, A.; Mosby, S. M.; Peters, W. A.; Thoennessen, M.; Hinnefeld, J.; Hoffman, C. R.; Jenson, R. A.; Luther, B.; Olson, C. W.; Schiller, A.
2008-01-01
The ground state energy and width of 7 He has been measured with the Modular Neutron Array (MoNA) and superconducting dipole Sweeper magnet experimental setup at the National Superconducting Cyclotron Laboratory. 7 He was produced by proton knockout from a secondary 8 Li beam. The measured decay energy spectrum is compared to simulations based on Breit-Wigner line shape with an energy-dependent width for the resonant state. The energy of the ground state is found to be 400(10) keV with a full-width at half-maximum of 125( -15 +40 ) keV
The ground-state phase diagrams of the spin-3/2 Ising model
Canko, Osman; Keskin, Mustafa
2003-01-01
The ground-state spin configurations are obtained for the spin-3/2 Ising model Hamiltonian with bilinear and biquadratic exchange interactions and a single-ion crystal field. The interactions are assumed to be only between nearest-neighbors. The calculated ground-state phase diagrams are presented on diatomic lattices, such as the square, honeycomb and sc lattices, and triangular lattice in the (Δ/z vertical bar J vertical bar ,K/ vertical bar J vertical bar) and (H/z vertical bar J vertical bar, K/ vertical bar J vertical bar) planes
Singlet Ground State Magnetism: III Magnetic Excitons in Antiferromagnetic TbP
Knorr, K.; Loidl, A.; Kjems, Jørgen
1981-01-01
The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined.......The dispersion of the lowest magnetic excitations of the singlet ground state system TbP has been studied in the antiferromagnetic phase by inelastic neutron scattering. The magnetic exchange interaction and the magnetic and the rhombohedral molecular fields have been determined....
Ground-state properties of third-row elements with nonlocal density functionals
Bagno, P.; Jepsen, O.; Gunnarsson, O.
1989-01-01
The cohesive energy, the lattice parameter, and the bulk modulus of third-row elements are calculated using the Langreth-Mehl-Hu (LMH), the Perdew-Wang (PW), and the gradient expansion functionals. The PW functional is found to give somewhat better results than the LMH functional and both are found to typically remove half the errors in the local-spin-density (LSD) approximation, while the gradient expansion gives worse results than the local-density approximation. For Fe both the LMH and PW functionals correctly predict a ferromagnetic bcc ground state, while the LSD approximation and the gradient expansion predict a nonmagnetic fcc ground state
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
Borges, L. H. C.; Barone, F. A.
2016-02-01
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schrödinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector.
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
Borges, L.H.C. [Universidade Federal do ABC, Centro de Ciencias Naturais e Humanas, Santo Andre, SP (Brazil); Barone, F.A. [IFQ-Universidade Federal de Itajuba, Itajuba, MG (Brazil)
2016-02-15
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)
Traces of Lorentz symmetry breaking in a hydrogen atom at ground state
Borges, L.H.C.; Barone, F.A.
2016-01-01
Some traces of a specific Lorentz symmetry breaking scenario in the ground state of the hydrogen atom are investigated. We use standard Rayleigh-Schroedinger perturbation theory in order to obtain the corrections to the ground state energy and the wave function. It is shown that an induced four-pole moment arises, due to the Lorentz symmetry breaking. The model considered is the one studied in Borges et al. (Eur Phys J C 74:2937, 2014), where the Lorentz symmetry is broken in the electromagnetic sector. (orig.)
Fuchs, J; Duffy, G J; Rowlands, W J; Lezama, A; Hannaford, P; Akulshin, A M
2007-01-01
We present an experimental study of sub-natural width resonances in fluorescence from a collimated beam of 6 Li atoms excited on the D 1 and D 2 lines by a bichromatic laser field. We show that in addition to ground-state Zeeman coherence, coherent population oscillations between ground and excited states contribute to the sub-natural resonances. High-contrast resonances of electromagnetically induced transparency and electromagnetically induced absorption due to both effects, i.e., ground-state Zeeman coherence and coherent population oscillations, are observed
On the ground state of the two-dimensional non-ideal Bose gas
Lozovik, Yu.E.; Yudson, V.I.
1978-01-01
The theory of the ground state of the two-dimensional non-ideal Bose gas is presented. The conditions for the validity of the ladder and the Bogolubov approximations are derived. These conditions ensure the existence of a Bose condensate in the ground state of two-dimensional systems. These conditions are different from the corresponding conditions for the three-dimensional case. The connection between the effective interaction and the two-dimensional scattering amplitude at some characteristic energy kappa 2 /2m (not equal to 0) is obtained (f(kappa = 0) = infinity in the two-dimensional case). (Auth.)
Ground-state configuration of neutron-rich Aluminum isotopes through Coulomb Breakup
Chakraborty S.
2014-03-01
Full Text Available Neutron-rich 34,35Al isotopes have been studied through Coulomb excitation using LAND-FRS setup at GSI, Darmstadt. The method of invariant mass analysis has been used to reconstruct the excitation energy of the nucleus prior to decay. Comparison of experimental CD cross-section with direct breakup model calculation with neutron in p3/2 orbital favours 34Al(g.s⊗νp3/2 as ground state configuration of 35Al. But ground state configuration of 34Al is complicated as evident from γ-ray spectra of 33Al after Coulomb breakup of 34Al.
Trapping cold ground state argon atoms for sympathetic cooling of molecules
Edmunds, P. D.; Barker, P. F.
2014-01-01
We trap cold, ground-state, argon atoms in a deep optical dipole trap produced by a build-up cavity. The atoms, which are a general source for the sympathetic cooling of molecules, are loaded in the trap by quenching them from a cloud of laser-cooled metastable argon atoms. Although the ground state atoms cannot be directly probed, we detect them by observing the collisional loss of co-trapped metastable argon atoms using a new type of parametric loss spectroscopy. Using this technique we als...
Chakraborty, S.; Datta Pramanik, U.; Chatterjee, S.
2013-01-01
The region of the nuclear chart around neutron magic number, N∼20 and proton number (Z), 10≤ Z≤12 is known as the Island of Inversion. The valance neutron(s) of these nuclei, even in their ground state, are most likely occupying the upper pf orbitals which are normally lying above sd orbitals, N∼20 shell closure. Nuclei like 34,35 Al are lying at the boundary of this Island of Inversion. Little experimental information about their ground state configuration are available in literature
Unambiguous assignment of the ground state of a nearly degenerate cluster
Gutsev, G. L.; Khanna, S. N.; Jena, P.
2000-01-01
A synergistic approach that combines first-principles theory and electron photodetachment experiment is shown to be able to uniquely identify the ground state of a nearly degenerate cluster in the gas phase. Additionally, this approach can complement the Stern-Gerlach technique in determining the magnetic moment of small clusters unambiguously. The method, applied to a Fe 3 cluster, reveals its ground state to have a magnetic moment of 10μ B --in contrast with earlier predictions. (c) 2000 The American Physical Society
Garcia Victoria, N.; Kempkes, F.
2012-10-15
The rose Red Naomi was cultivated in two greenhouses at Wageningen UR Greenhouse Horticulture in Bleiswijk, Netherlands (August 2010 - September 2011). One greenhouse covered with normal float glass; the other with AR coated diffuse glass (70% haze). This Anti-Reflection coating on both glass sides compensated for the loss in light transmission caused by the diffusing structure in the glass. The diffuse AR glass lead to a 5.2% higher production (>6.1% fresh weight). Sunscreens were necessary in spring and summer to avoid high light levels on the flower buds, as they cause very high bud temperatures leading to quality problems (blue petal edges and burnt leaf tips). The diffuse greenhouse cover allowed a 100 W/m{sup 2} higher screening threshold than the reference glass. This caused a 2.7% higher daily light integral, able to explain part of the extra production obtained. Part of the extra production achieved can not be explained by the measured factors as no differences were found in the amount of light intercepted by the crop or in leaf photosynthesis under both cover types. The light under the diffuse AR cover was nevertheless much smoother, so the crop seemed to suffer less (lower bud temperatures and less burned leaf tips), and this should provide an explanation for the rest of the extra production. The cover properties did not influence disease development (powdery mildew). The obtained extra production makes the tempered, diffuse glass with Anti Reflection coating on both sides economically feasible [Dutch] Tussen augustus 2010 en september 2011 is bij Wageningen UR Glastuinbouw het effect van diffuus glas, met dubbelzijdige AR coating, op de productie en energiegebruik van roos 'Red Naomi' onderzocht. Onder het diffuse glas werden 5,2% meer bloemtakken geproduceerd, deze rozen waren ook iets langer en zwaarder (6,1% meer versgewicht). Dit verschil kan deels verklaard worden doordat er onder het diffuse glas pas bij hogere stralingsniveau
Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen
2014-09-09
The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dependent ground state response properties and avoids, thus, in an elegant way, direct Kohn-Sham calculations on excited states in accordance with the status of DFT as a ground state theory. Thus, excitation energies can be found as resonance poles of frequency dependent ground state polarizability from the eigenvalues of the RPA equation. ATDDFT is approximate in that it makes use of a frequency independent energy kernel derived from the ground state functional. It is shown in this study that one can derive the RPA equation of ATDDFT from a purely variational approach in which stationary states above the ground state are located using our constricted variational DFT (CV-DFT) method and the ground state functional. Thus, locating stationary states above the ground state due to one-electron excitations with a ground state functional is completely equivalent to solving the RPA equation of TDDFT employing the same functional. The present study is an extension of a previous work in which we demonstrated the equivalence between ATDDFT and CV-DFT within the Tamm-Dancoff approximation.
Ground state properties of exotic nuclei in deformed medium mass region
Manju; Chatterjee, R.; Singh, Jagjit; Shubhchintak
2017-01-01
The dipole moment, size of the nucleus and other ground state properties of deformed nuclei 37 Mg and 31 Ne are presented. Furthermore with this deformed wave function the electric dipole strength distribution for deformed nuclei 37 Mg and 31 Ne is calculated. This will allow us to investigate the two dimensional scaling phenomenon with two parameters: quadrupole deformation and separation energy
Some fundamental properties of the ground state of atoms and molecules
Lieb, E.H.
1986-01-01
This paper studies the ground states of atoms and molecules in quantum mechanics and reports on some mathematically rigourous results pertaining to the matter. The non-relativistic Hamiltonian for a molecule in the static nucleus approximation is presented along with notations
Search for 12 C+ 12 C clustering in 24 Mg ground state
Home; Journals; Pramana – Journal of Physics; Volume 88; Issue 2. Search for 12C+12C clustering in 24Mg ground state. B N JOSHI ARUN K JAIN D C BISWAS B V JOHN Y K GUPTA L S DANU R P VIND G K PRAJAPATI S MUKHOPADHYAY A SAXENA. Regular Volume 88 Issue 2 February 2017 Article ID 29 ...
A Rigorous Investigation on the Ground State of the Penson-Kolb Model
Yang, Kai-Hua; Tian, Guang-Shan; Han, Ru-Qi
2003-05-01
By using either numerical calculations or analytical methods, such as the bosonization technique, the ground state of the Penson-Kolb model has been previously studied by several groups. Some physicists argued that, as far as the existence of superconductivity in this model is concerned, it is canonically equivalent to the negative-U Hubbard model. However, others did not agree. In the present paper, we shall investigate this model by an independent and rigorous approach. We show that the ground state of the Penson-Kolb model is nondegenerate and has a nonvanishing overlap with the ground state of the negative-U Hubbard model. Furthermore, we also show that the ground states of both the models have the same good quantum numbers and may have superconducting long-range order at the same momentum q = 0. Our results support the equivalence between these models. The project partially supported by the Special Funds for Major State Basic Research Projects (G20000365) and National Natural Science Foundation of China under Grant No. 10174002
A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates
Wang, Hanquan, E-mail: hanquan.wang@gmail.com [School of Statistics and Mathematics, Yunnan University of Finance and Economics, Kunming, Yunnan Province, 650221 (China); Yunnan Tongchang Scientific Computing and Data Mining Research Center, Kunming, Yunnan Province, 650221 (China)
2014-10-01
In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method.
Lower bounds for the ground states of He-isoelectronic series
Fraga, Serafin
1981-01-01
A formulation, based on the concept of null local kinetic energy regions, has been developed for the determination of lower bounds for the ground state of a two-electron atom. Numerical results, obtained from Hartree-Fock functions, are presented for the elements He through Kr of the two-electron series
Ground states and formal duality relations in the Gaussian core model
Cohn, H.; Kumar, A.; Schürmann, A.
2009-01-01
We study dimensional trends in ground states for soft-matter systems. Specifically, using a high-dimensional version of Parrinello-Rahman dynamics, we investigate the behavior of the Gaussian core model in up to eight dimensions. The results include unexpected geometric structures, with surprising
Experimental Insights into Ground-State Selection of Quantum XY Pyrochlores
Hallas, Alannah M.; Gaudet, Jonathan; Gaulin, Bruce D.
2018-03-01
Extensive experimental investigations of the magnetic structures and excitations in the XY pyrochlores have been carried out over the past decade. Three families of XY pyrochlores have emerged: Yb2B2O7, Er2B2O7, and, most recently, [Formula: see text]Co2F7. In each case, the magnetic cation (either Yb, Er, or Co) exhibits XY anisotropy within the local pyrochlore coordinates, a consequence of crystal field effects. Materials in these families display rich phase behavior and are candidates for exotic ground states, such as quantum spin ice, and exotic ground-state selection via order-by-disorder mechanisms. In this review, we present an experimental summary of the ground-state properties of the XY pyrochlores, including evidence that they are strongly influenced by phase competition. We empirically demonstrate the signatures for phase competition in a frustrated magnet: multiple heat capacity anomalies, suppressed TN or TC, sample- and pressure-dependent ground states, and unconventional spin dynamics.
On the topological ground state of E-infinity spacetime and the super string connection
El Naschie, M.S.
2007-01-01
There are at present a huge number of valid super string ground states, making the one corresponding to our own universe extremely hard to determine. Therefore it may come as quite a surprise that it is a rather simple undertaking to determine the exact topological ground state of E-infinity Cantorian spacetime theory. Similar to the ground state of the Higgs for E-infinity, the expectation value of the topological ground state is non-zero and negative. Its value is given exactly by -bar o -∼ n(1/φ) n =-(4+φ 3 ) where φ=(5-1)/2 and n represents an integer Menger-Uhryson dimension running from n=0 to n=-∼. Recalling that the average dimension of ε (∼) is given by ∼ =4+φ 3 , one could interpret this result as saying that our E-infinity spacetime may be viewed as an in itself closed manifold given by the remarkable equation: + =zeroThus in a manner of speaking, the universe could have spontaneously tunnelled into existence from virtual nothingness
Search for 12 C+ 12 C clustering in 24 Mg ground state
In the backdrop of many models, the heavy cluster structure of the ground state of 24 Mg has been probed experimentally for the first time using the heavy cluster knockout reaction 24 Mg( 12 C, 212 C) 12 C in thequasifree scattering kinematic domain. In the ( 12 C, 212 C) reaction, the direct 12 C-knockout cross-section was ...
Ground state properties of the bond alternating spin-1/2 anisotropic Heisenberg chain
S. Paul
2017-06-01
Full Text Available Ground state properties, dispersion relations and scaling behaviour of spin gap of a bond alternating spin-1/2 anisotropic Heisenberg chain have been studied where the exchange interactions on alternate bonds are ferromagnetic (FM and antiferromagnetic (AFM in two separate cases. The resulting models separately represent nearest neighbour (NN AFM-AFM and AFM-FM bond alternating chains. Ground state energy has been estimated analytically by using both bond operator and Jordan-Wigner representations and numerically by using exact diagonalization. Dispersion relations, spin gap and several ground state orders have been obtained. Dimer order and string orders are found to coexist in the ground state. Spin gap is found to develop as soon as the non-uniformity in alternating bond strength is introduced in the AFM-AFM chain which further remains non-zero for the AFM-FM chain. This spin gap along with the string orders attribute to the Haldane phase. The Haldane phase is found to exist in most of the anisotropic region similar to the isotropic point.
Relativistic analysis of nuclear ground state densities at 135 to 200 ...
fitting of differential cross-section and analyzing power, and the appearance of wine-bottle- ... So, the effect of different nuclear density distributions is quite conspicuous in the relativistic ap- proach. Hence, we have analyzed five different nuclear ground state .... The NEG and FNEG densities have been used to see the effect.
Magnetostriction-driven ground-state stabilization in 2H perovskites
Porter, D. G.; Senn, M. S.; University of Oxford; Khalyavin, D. D.; Cortese, A.
2016-01-01
In this paper, the magnetic ground state of Sr_3ARuO_6, with A =(Li,Na), is studied using neutron diffraction, resonant x-ray scattering, and laboratory characterization measurements of high-quality crystals. Combining these results allows us to observe the onset of long-range magnetic order and distinguish the symmetrically allowed magnetic models, identifying in-plane antiferromagnetic moments and a small ferromagnetic component along the c axis. While the existence of magnetic domains masks the particular in-plane direction of the moments, it has been possible to elucidate the ground state using symmetry considerations. We find that due to the lack of local anisotropy, antisymmetric exchange interactions control the magnetic order, first through structural distortions that couple to in-plane antiferromagnetic moments and second through a high-order magnetoelastic coupling that lifts the degeneracy of the in-plane moments. Finally, the symmetry considerations used to rationalize the magnetic ground state are very general and will apply to many systems in this family, such as Ca_3ARuO_6, with A = (Li,Na), and Ca_3LiOsO_6 whose magnetic ground states are still not completely understood.
Patterns of the ground states in the presence of random interactions : Nucleon systems
Zhao, YM; Arima, A; Shimizu, N; Ogawa, K; Yoshinaga, N; Scholten, O
We present our results on properties of ground states for nucleonic systems in the presence of random two-body interactions. In particular, we calculate probability distributions for parity, seniority, spectroscopic (i.e., in the laboratory frame) quadrupole moments, and discuss a clustering in the
Quantum double-well chain: Ground-state phases and applications to hydrogen-bonded materials
Wang, X.; Campbell, D.K.; Gubernatis, J.E.
1994-01-01
Extrapolating the results of hybrid quantum Monte Carlo simulations to the zero temperature and infinite-chain-length limits, we calculate the ground-state phase diagram of a system of quantum particles on a chain of harmonically coupled, symmetric, quartic double-well potentials. We show that the ground state of this quantum chain depends on two parameters, formed from the ratios of the three natural energy scales in the problem. As a function of these two parameters, the quantum ground state can exhibit either broken symmetry, in which the expectation values of the particle's coordinate are all nonzero (as would be the case for a classical chain), or restored symmetry, in which the expectation values of the particle's coordinate are all zero (as would be the case for a single quantum particle). In addition to the phase diagram as a function of these two parameters, we calculate the ground-state energy, an order parameter related to the average position of the particle, and the susceptibility associated with this order parameter. Further, we present an approximate analytic estimate of the phase diagram and discuss possible physical applications of our results, emphasizing the behavior of hydrogen halides under pressure
Reactive ground-state pathways are not ubiquitous in red/green cyanobacteriochromes.
Chang, Che-Wei; Gottlieb, Sean M; Kim, Peter W; Rockwell, Nathan C; Lagarias, J Clark; Larsen, Delmar S
2013-09-26
Recent characterization of the red/green cyanobacteriochrome (CBCR) NpR6012g4 revealed a high quantum yield for its forward photoreaction [J. Am. Chem. Soc. 2012, 134, 130-133] that was ascribed to the activity of hidden, productive ground-state intermediates. The dynamics of the pathways involving these ground-state intermediates was resolved with femtosecond dispersed pump-dump-probe spectroscopy, the first such study reported for any CBCR. To address the ubiquity of such second-chance initiation dynamics (SCID) in CBCRs, we examined the closely related red/green CBCR NpF2164g6 from Nostoc punctiforme. Both NpF2164g6 and NpR6012g4 use phycocyanobilin as the chromophore precursor and exhibit similar excited-state dynamics. However, NpF2164g6 exhibits a lower quantum yield of 32% for the generation of the isomerized Lumi-R primary photoproduct, compared to 40% for NpR6012g4. This difference arises from significantly different ground-state dynamics between the two proteins, with the SCID mechanism deactivated in NpF2164g6. We present an integrated inhomogeneous target model that self-consistently fits the pump-probe and pump-dump-probe signals for both forward and reverse photoreactions in both proteins. This work demonstrates that reactive ground-state intermediates are not ubiquitous phenomena in CBCRs.
Ground state structures and properties of Si3Hn (n= 1–6) clusters
The ground state structures and properties of Si3H (1 ≤ ≤ 6) clusters have been calculated using Car–Parrinello molecular dynamics with simulated annealing and steepest descent optimization methods. We have studied cohesive energy per particle and first excited electronic level gap of the clusters as a function of ...
Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state
Sun, Zhe; Huang, Kuo-Wei; Wu, Jishan
2011-01-01
A soluble and stable heptazethrene derivative was synthesized and characterized for the first time. This molecule exhibits a singlet biradical character in the ground state, which is the first case among zethrene homologue series. Exceptional stability of this heptazethrenebis(dicarboximide) raises the likelihood of its practical applications in materials science. © 2011 American Chemical Society.
A projection gradient method for computing ground state of spin-2 Bose–Einstein condensates
Wang, Hanquan
2014-01-01
In this paper, a projection gradient method is presented for computing ground state of spin-2 Bose–Einstein condensates (BEC). We first propose the general projection gradient method for solving energy functional minimization problem under multiple constraints, in which the energy functional takes real functions as independent variables. We next extend the method to solve a similar problem, where the energy functional now takes complex functions as independent variables. We finally employ the method into finding the ground state of spin-2 BEC. The key of our method is: by constructing continuous gradient flows (CGFs), the ground state of spin-2 BEC can be computed as the steady state solution of such CGFs. We discretized the CGFs by a conservative finite difference method along with a proper way to deal with the nonlinear terms. We show that the numerical discretization is normalization and magnetization conservative and energy diminishing. Numerical results of the ground state and their energy of spin-2 BEC are reported to demonstrate the effectiveness of the numerical method
Long-range interactions of excited He atoms with ground-state noble-gas atoms
Zhang, J.-Y.; Qian, Ying; Schwingenschlö gl, Udo; Yan, Z.-C.
2013-01-01
The dispersion coefficients C6, C8, and C10 for long-range interactions of He(n1,3S) and He(n1,3P), 2≤n≤10, with the ground-state noble-gas atoms Ne, Ar, Kr, and Xe are calculated by summing over the reduced matrix elements of multipole transition
A nonlinear programming approach to lower bounds for the ground-state energy of helium
Porras, I.; Feldmann, D.M.; King, F.W.
1999-01-01
Lower-bound estimates for the ground-state energy of the helium atom are determined using nonlinear programming techniques. Optimized lower bounds are determined for single-particle, radially correlated, and general correlated wave functions. The local nature of the method employed makes it a very severe test of the accuracy of the wave function
Soluble and stable heptazethrenebis(dicarboximide) with a singlet open-shell ground state
Sun, Zhe
2011-08-10
A soluble and stable heptazethrene derivative was synthesized and characterized for the first time. This molecule exhibits a singlet biradical character in the ground state, which is the first case among zethrene homologue series. Exceptional stability of this heptazethrenebis(dicarboximide) raises the likelihood of its practical applications in materials science. © 2011 American Chemical Society.
Ground-state energy of an exciton-(LO) phonon system in a parabolic quantum well
Gerlach, B.; Wüsthoff, J.; Smondyrev, M. A.
1999-12-01
This paper presents a variational study of the ground-state energy of an exciton-(LO) phonon system, which is spatially confined to a quantum well. The exciton-phonon interaction is of Fröhlich type, the confinement potentials are assumed to be parabolic functions of the coordinates. Making use of functional integral techniques, the phonon part of the problem can be eliminated exactly, leading us to an effective two-particle system, which has the same spectral properties as the original one. Subsequently, Jensen's inequality is applied to obtain an upper bound on the ground-state energy. The main intention of this paper is to analyze the influence of the quantum-well-induced localization of the exciton on its ground-state energy (or its binding energy, respectively). To do so, we neglect any mismatch of the masses or the dielectric constants, but admit an arbitrary strength of the confinement potentials. Our approach allows for a smooth interpolation of the ultimate limits of vanishing and infinite confinement, corresponding to the cases of a free three-dimensional and a free two-dimensional exciton-phonon system. The interpolation formula for the ground-state energy bound corresponds to similar formulas for the free polaron or the free exciton-phonon system. These bounds in turn are known to compare favorably with all previous ones, which we are aware of.
Sujatha, N.; Anand, B. S. Suresh; Nivetha, K. Bala; Narayanamurthy, V. B.; Seshadri, V.; Poddar, R.
2015-07-01
Light-based diagnostic techniques provide a minimally invasive way for selective biomarker estimation when tissues transform from a normal to a malignant state. Spectroscopic techniques based on diffuse reflectance characterize the changes in tissue hemoglobin/oxygenation levels during the tissue transformation process. Recent clinical investigations have shown that changes in tissue oxygenation and microcirculation are observed in diabetic subjects in the initial and progressive stages. In this pilot study, we discuss the potential of diffuse reflectance spectroscopy (DRS) in the visible (Vis) range to differentiate the skin microcirculatory hemoglobin levels between normal and advanced diabetic subjects with and without neuropathy. Average concentration of hemoglobin as well as hemoglobin oxygen saturation within the probed tissue volume is estimated for a total of four different sites in the foot sole. The results indicate a statistically significant decrease in average total hemoglobin and increase in hemoglobin oxygen saturation levels for diabetic foot compared with a normal foot. The present study demonstrates the ability of reflectance spectroscopy in the Vis range to determine and differentiate the changes in tissue hemoglobin and hemoglobin oxygen saturation levels in normal and diabetic subjects.
Rakhmatullina, Ekaterina; Bossen, Anke; Höschele, Christoph; Wang, Xiaojie; Beyeler, Barbara; Meier, Christoph; Lussi, Adrian
2011-01-01
We present assembly and application of an optical reflectometer for the analysis of dental erosion. The erosive procedure involved acid-induced softening and initial substance loss phases, which are considered to be difficult for visual diagnosis in a clinic. Change of the specular reflection signal showed the highest sensitivity for the detection of the early softening phase of erosion among tested methods. The exponential decrease of the specular reflection intensity with erosive duration was compared to the increase of enamel roughness. Surface roughness was measured by optical analysis, and the observed tendency was correlated with scanning electron microscopy images of eroded enamel. A high correlation between specular reflection intensity and measurement of enamel softening (r2 ≥ −0.86) as well as calcium release (r2 ≥ −0.86) was found during erosion progression. Measurement of diffuse reflection revealed higher tooth-to-tooth deviation in contrast to the analysis of specular reflection intensity and lower correlation with other applied methods (r2 = 0.42–0.48). The proposed optical method allows simple and fast surface analysis and could be used for further optimization and construction of the first noncontact and cost-effective diagnostic tool for early erosion assessment in vivo. PMID:22029364
Rakhmatullina, Ekaterina; Bossen, Anke; Höschele, Christoph; Wang, Xiaojie; Beyeler, Barbara; Meier, Christoph; Lussi, Adrian
2011-10-01
We present assembly and application of an optical reflectometer for the analysis of dental erosion. The erosive procedure involved acid-induced softening and initial substance loss phases, which are considered to be difficult for visual diagnosis in a clinic. Change of the specular reflection signal showed the highest sensitivity for the detection of the early softening phase of erosion among tested methods. The exponential decrease of the specular reflection intensity with erosive duration was compared to the increase of enamel roughness. Surface roughness was measured by optical analysis, and the observed tendency was correlated with scanning electron microscopy images of eroded enamel. A high correlation between specular reflection intensity and measurement of enamel softening (r2 >= -0.86) as well as calcium release (r2 >= -0.86) was found during erosion progression. Measurement of diffuse reflection revealed higher tooth-to-tooth deviation in contrast to the analysis of specular reflection intensity and lower correlation with other applied methods (r2 = 0.42-0.48). The proposed optical method allows simple and fast surface analysis and could be used for further optimization and construction of the first noncontact and cost-effective diagnostic tool for early erosion assessment in vivo.
Ground-state kinetics of bistable redox-active donor-acceptor mechanically interlocked molecules.
Fahrenbach, Albert C; Bruns, Carson J; Li, Hao; Trabolsi, Ali; Coskun, Ali; Stoddart, J Fraser
2014-02-18
The ability to design and confer control over the kinetics of theprocesses involved in the mechanisms of artificial molecular machines is at the heart of the challenge to create ones that can carry out useful work on their environment, just as Nature is wont to do. As one of the more promising forerunners of prototypical artificial molecular machines, chemists have developed bistable redox-active donor-acceptor mechanically interlocked molecules (MIMs) over the past couple of decades. These bistable MIMs generally come in the form of [2]rotaxanes, molecular compounds that constitute a ring mechanically interlocked around a dumbbell-shaped component, or [2]catenanes, which are composed of two mechanically interlocked rings. As a result of their interlocked nature, bistable MIMs possess the inherent propensity to express controllable intramolecular, large-amplitude, and reversible motions in response to redox stimuli. In this Account, we rationalize the kinetic behavior in the ground state for a large assortment of these types of bistable MIMs, including both rotaxanes and catenanes. These structures have proven useful in a variety of applications ranging from drug delivery to molecular electronic devices. These bistable donor-acceptor MIMs can switch between two different isomeric states. The favored isomer, known as the ground-state co-conformation (GSCC) is in equilibrium with the less favored metastable state co-conformation (MSCC). The forward (kf) and backward (kb) rate constants associated with this ground-state equilibrium are intimately connected to each other through the ground-state distribution constant, KGS. Knowing the rate constants that govern the kinetics and bring about the equilibration between the MSCC and GSCC, allows researchers to understand the operation of these bistable MIMs in a device setting and apply them toward the construction of artificial molecular machines. The three biggest influences on the ground-state rate constants arise from
1979-01-01
A reflectometer which can separately evaluate the spectral and diffuse reflectivities of surfaces is described. A phase locked detection system for the reflectometer is also described. A selective coating on aluminum potentially useful for flat plate solar collector applications is presented. The coating is composed of strongly bound copper oxide (divalent) and is formed by an etching process performed on an aluminum alloy with high copper content. Fabrication costs are expected to be small due to the one stop fabrication process. A number of conclusions gathered from the literature as to the required optical properties of flat plate solar collectors are discussed.
Rosen, H.; Novakov, T.
1983-01-01
It is unclear why the backscattered radiation from nonabsorbing particles should not make a significant contribution to the optical attenuation measurement. This is especially true where the absorbing component represents only a very small fraction of the aerosol mass. In this Letter we present a simple theoretical model which accounts for all these observations and points out the critical role of the filter substrate as an almost perfect diffuse reflector in the technique
Unveiling the chemistry of interstellar CH. Spectroscopy of the 2 THz N = 2 ← 1 ground state line
Wiesemeyer, H.; Güsten, R.; Menten, K. M.; Durán, C. A.; Csengeri, T.; Jacob, A. M.; Simon, R.; Stutzki, J.; Wyrowski, F.
2018-04-01
Context. The methylidyne radical CH is commonly used as a proxy for molecular hydrogen in the cold, neutral phase of the interstellar medium. The optical spectroscopy of CH is limited by interstellar extinction, whereas far-infrared observations provide an integral view through the Galaxy. While the HF ground state absorption, another H2 proxy in diffuse gas, frequently suffers from saturation, CH remains transparent both in spiral-arm crossings and high-mass star forming regions, turning this light hydride into a universal surrogate for H2. However, in slow shocks and in regions dissipating turbulence its abundance is expected to be enhanced by an endothermic production path, and the idea of a "canonical" CH abundance needs to be addressed. Aim. The N = 2 ← 1 ground state transition of CH at λ149 μm has become accessible to high-resolution spectroscopy thanks to the German Receiver for Astronomy at Terahertz Frequencies (GREAT) aboard the Stratospheric Observatory for Infrared Astronomy (SOFIA). Its unsaturated absorption and the absence of emission from the star forming regions makes it an ideal candidate for the determination of column densities with a minimum of assumptions. Here we present an analysis of four sightlines towards distant Galactic star forming regions, whose hot cores emit a strong far-infrared dust continuum serving as background signal. Moreover, if combined with the sub-millimeter line of CH at λ560 μm , environments forming massive stars can be analyzed. For this we present a case study on the "proto-Trapezium" cluster W3 IRS5. Methods: While we confirm the global correlation between the column densities of HF and those of CH, both in arm and interarm regions, clear signposts of an over-abundance of CH are observed towards lower densities. However, a significant correlation between the column densities of CH and HF remains. A characterization of the hot cores in the W3 IRS5 proto-cluster and its envelope demonstrates that the sub
Luo, Ding; Lee, Sangsu; Zheng, Bin; Sun, Zhe; Zeng, Wangdong; Huang, Kuo-Wei; Furukawa, Ko; Kim, Dongho; Webster, Richard D.; Wu, Jishan
2014-01-01
and showed different ground states. Based on variable-temperature NMR/ESR measurements and density functional theory calculations, it was found that the indolo[2,3-b]carbazole derivative 1 is a persistent singlet biradical in the ground state with a moderate
Theory of Nonlinear Dispersive Waves and Selection of the Ground State
Soffer, A.; Weinstein, M.I.
2005-01-01
A theory of time-dependent nonlinear dispersive equations of the Schroedinger or Gross-Pitaevskii and Hartree type is developed. The short, intermediate and large time behavior is found, by deriving nonlinear master equations (NLME), governing the evolution of the mode powers, and by a novel multitime scale analysis of these equations. The scattering theory is developed and coherent resonance phenomena and associated lifetimes are derived. Applications include Bose-Einstein condensate large time dynamics and nonlinear optical systems. The theory reveals a nonlinear transition phenomenon, 'selection of the ground state', and NLME predicts the decay of excited state, with half its energy transferred to the ground state and half to radiation modes. Our results predict the recent experimental observations of Mandelik et al. in nonlinear optical waveguides
The influence of nonlocal hybridization on ground-state properties of the Falicov-Kimball model
Farkasovsky, Pavol
2005-01-01
The density matrix renormalization group is used to examine effects of nonlocal hybridization on ground-state properties of the Falicov-Kimball model (FKM) in one dimension. Special attention is devoted to the problem of hybridization-induced insulator-metal transition. It is shown that the picture of insulator-metal transitions found for the FKM with nonlocal hybridization strongly differs from one found for the FKM without hybridization (as well as with local hybridization). The effect of nonlocal hybridization is so strong that it can induce the insulator-metal transition, even in the half-filled band case where the ground states of the FKM without hybridization are insulating for all finite Coulomb interactions. Outside the half-filled band case the metal-insulator transition driven by pressure is found for finite values of nonlocal hybridization
Rayleigh approximation to ground state of the Bose and Coulomb glasses
Ryan, S. D.; Mityushev, V.; Vinokur, V. M.; Berlyand, L.
2015-01-01
Glasses are rigid systems in which competing interactions prevent simultaneous minimization of local energies. This leads to frustration and highly degenerate ground states the nature and properties of which are still far from being thoroughly understood. We report an analytical approach based on the method of functional equations that allows us to construct the Rayleigh approximation to the ground state of a two-dimensional (2D) random Coulomb system with logarithmic interactions. We realize a model for 2D Coulomb glass as a cylindrical type II superconductor containing randomly located columnar defects (CD) which trap superconducting vortices induced by applied magnetic field. Our findings break ground for analytical studies of glassy systems, marking an important step towards understanding their properties. PMID:25592417
The Ground State Energy of a Dilute Bose Gas in Dimension $n\\geq 3$
Aaen, Anders Gottfred
We consider a Bose gas in spatial dimension n≥3 with a repulsive, radially symmetric two-body potential V. In the limit of low density ρ, the ground state energy per particle in the thermodynamic limit is shown to be (n−2)|Sn−1|an−2ρ, where |Sn−1| denotes the surface measure of the unit sphere...... in Rn, and a is the scattering length of V. Furthermore, for smooth and compactly supported two-body potentials, we derive an upper bound to the ground state energy with a correction term (1+γ)8π4a6ρ2|ln(a4ρ)| in 4 dimensions, where 0... dimensions. Finally, we use a grand canonical construction to give a simplified proof of the second order upper bound to the Lee-Huang-Yang formula, a result first obtained by Yau and Yin. We also test this method in 4 dimensions, but with a negative outcome....
Ground state properties of new element Z=113 and its alpha decay chain
Tai Fei; Chen Dinghan; Xu Chang; Ren Zhongzhou
2005-01-01
The authors investigate the ground state properties of the new element 278 113 and of the α-decay chain with different models, where the new element Z=113 has been produced at RIKEN in Japan by cold-fusion reaction. The experimental decay energies are reproduced by the deformed relativistic mean-field model, by the Skyrme-Hartree-Fock (SHF) model, and by the macroscopic-microscopic model. Theoretical half-lives also reasonably agree with the data. Calculations further show that prolate deformation is important for the ground states of the nuclei in the α-decay chain of 278 113. The common points and differences among different models are compared and discussed. (author)
Non-Gaussian ground-state deformations near a black-hole singularity
Hofmann, Stefan; Schneider, Marc
2017-03-01
The singularity theorem by Hawking and Penrose qualifies Schwarzschild black holes as geodesic incomplete space-times. Albeit this is a mathematically rigorous statement, it requires an operational framework that allows us to probe the spacelike singularity via a measurement process. Any such framework necessarily has to be based on quantum theory. As a consequence, the notion of classical completeness needs to be adapted to situations where the only adequate description is in terms of quantum fields in dynamical space-times. It is shown that Schwarzschild black holes turn out to be complete when probed by self-interacting quantum fields in the ground state and in excited states. The measure for populating quantum fields on hypersurfaces in the vicinity of the black-hole singularity goes to zero towards the singularity. This statement is robust under non-Gaussian deformations of and excitations relative to the ground state. The physical relevance of different completeness concepts for black holes is discussed.
The resonating group method three cluster approach to the ground state 9 Li nucleus structure
Filippov, G.F.; Pozdnyakov, Yu.A.; Terenetsky, K.O.; Verbitsky, V.P.
1994-01-01
The three-cluster approach for light atomic nuclei is formulated in frame of the algebraic version of resonating group method. Overlap integral and Hamiltonian matrix elements on generating functions are obtained for 9 Li nucleus. All permissible by Pauli principle 9 Li different cluster nucleon permutations were taken into account in the calculations. The results obtained can be easily generalised on any three-cluster system up to 12 C. Matrix elements obtained in the work were used in the variational calculations of the ground state energetic and geometric 9 Li characteristics. It is shown that 9 Li ground state is not adequate to the shell model limit and has pronounced three-cluster structure. (author). 16 refs., 4 tab., 2 figs
2D XXZ model ground state properties using an analytic Lanczos expansion
Witte, N.S.; Hollenberg, L.C.L.; Weihong Zheng
1997-01-01
A formalism was developed for calculating arbitrary expectation values for any extensive lattice Hamiltonian system using a new analytic Lanczos expansion, or plaquette expansion, and a recently proved exact theorem for ground state energies. The ground state energy, staggered magnetisation and the excited state gap of the 2D anisotropic antiferromagnetic Heisenberg Model are then calculated using this expansion for a range of anisotropy parameters and compared to other moment based techniques, such as the t-expansion, and spin-wave theory and series expansion methods. It was found that far from the isotropic point all moment methods give essentially very similar results, but near the isotopic point the plaquette expansion is generally better than the others. 20 refs., 6 tabs
Stability of quantum-dot excited-state laser emission under simultaneous ground-state perturbation
Kaptan, Y., E-mail: yuecel.kaptan@physik.tu-berlin.de; Herzog, B.; Schöps, O.; Kolarczik, M.; Woggon, U.; Owschimikow, N. [Institut für Optik und Atomare Physik, Technische Universität Berlin, Berlin (Germany); Röhm, A.; Lingnau, B.; Lüdge, K. [Institut für Theoretische Physik, Technische Universität Berlin, Berlin (Germany); Schmeckebier, H.; Arsenijević, D.; Bimberg, D. [Institut für Festkörperphysik, Technische Universität Berlin, Berlin (Germany); Mikhelashvili, V.; Eisenstein, G. [Technion Institute of Technology, Faculty of Electrical Engineering, Haifa (Israel)
2014-11-10
The impact of ground state amplification on the laser emission of In(Ga)As quantum dot excited state lasers is studied in time-resolved experiments. We find that a depopulation of the quantum dot ground state is followed by a drop in excited state lasing intensity. The magnitude of the drop is strongly dependent on the wavelength of the depletion pulse and the applied injection current. Numerical simulations based on laser rate equations reproduce the experimental results and explain the wavelength dependence by the different dynamics in lasing and non-lasing sub-ensembles within the inhomogeneously broadened quantum dots. At high injection levels, the observed response even upon perturbation of the lasing sub-ensemble is small and followed by a fast recovery, thus supporting the capacity of fast modulation in dual-state devices.
Towards the measurement of the ground-state hyperfine splitting of antihydrogen
Juhasz, Bertalan, E-mail: bertalan.juhasz@oeaw.ac.at [Austrian Academy of Sciences, Stefan Meyer Institute for Subatomic Physics (Austria)
2012-12-15
The ASACUSA collaboration at the Antiproton Decelerator of CERN is planning to measure the ground-state hyperfine splitting of antihydrogen using an atomic beam line, which will consist of a superconducting cusp trap as a source of partially polarized antihydrogen atoms, a radiofrequency spin-flip cavity, a superconducting sextupole magnet as spin analyser, and an antihydrogen detector. This will be a measurement of the antiproton magnetic moment, and also a test of the CPT invariance. Monte Carlo simulations predict that the antihydrogen ground-state hyperfine splitting can be determined with a relative precision of better than {approx} 10{sup - 6}. The first preliminary measurements of the hyperfine transitions will start in 2011.
Influence of mass-asymmetry and ground state spin on fission fragment angular distributions
Thomas, R.G.; Biswas, D.C.; Saxena, A.; Pant, L.M.; Nayak, B.K.; Vind, R.P.; Sahu, P.K.; Sinha, Shrabani; Choudhury, R.K.
2001-01-01
The strong influence of the target or/and projectile ground state spin on the anomalously large anisotropies of fission fragments produced in the heavy-ion induced fission of actinide targets were reported earlier. Interestingly, all those systems studied were having a mass asymmetry greater than the Businaro-Gallone critical asymmetry and hence the presence of pre-equilibrium fission was unambiguously ruled out. The observed anisotropies were successfully explained using the ECD-K-States model. It is of interest to know the influence of the target/projectile ground state spin on systems having an entrance channel mass asymmetry less than the critical value where pre-equilibrium fission cannot be ignored. With this motivation we performed measurements of fission fragment angular distributions of the 16 O+ 235 U (spin=7/2) system
Ground-state properties of K-isotopes from laser and $\\beta$-NMR spectroscopy
Lievens, P; Rajabali, M M; Krieger, A R
By combining high-resolution laser spectroscopy with $\\beta$-NMR spectroscopy on polarized K-beams we aim to establish the ground-state spins and magnetic moments of the neutron-rich $^{48,49,50,51}$K isotopes from N=29 to N=32. Spins and magnetic moments of the odd-K isotopes up to N=28 reveal an inversion of the ground-state, from the normal $\\,{I}$=3/2 ($\\pi{d}_{3/2}^{-1}$) in $^{41-45}$K$\\to\\,{I}$=1/2 ($\\pi{s}_{1/2}^{-1}$) in $^{47}$K. This inversion of the proton single particle levels is related to the strong proton $d_{3/2}$ - neutron $f_{7/2}$ interaction which lowers the energy of the $\\pi{d}_{3/2}$ single particle state when filling the $\
Ground state of a hydrogen ion molecule immersed in an inhomogeneous electron gas
Diaz-Valdes, J.; Gutierrez, F.A.; Matamala, A.R.; Denton, C.D.; Vargas, P.; Valdes, J.E.
2007-01-01
In this work we have calculated the ground state energy of the hydrogen molecule, H 2 + , immersed in the highly inhomogeneous electron gas around a metallic surface within the local density approximation. The molecule is perturbed by the electron density of a crystalline surface of Au with the internuclear axis parallel to the surface. The surface spatial electron density is calculated through a linearized band structure method (LMTO-DFT). The ground state of the molecule-ion was calculated using the Born-Oppenheimer approximation for a fixed-ion while the screening effects of the inhomogeneous electron gas are depicted by a Thomas-Fermi like electrostatic potential. We found that within our model the molecular ion dissociates at the critical distance of 2.35a.u. from the first atomic layer of the solid
Green function iterative solution of ground state wave function for Yukawa potential
Zhang Zhao
2003-01-01
The newly developed single trajectory quadrature method is applied to solve central potentials. First, based on the series expansion method an exact analytic solution of the ground state for Hulthen potential and an approximate solution for Yukawa potential are obtained respectively. Second, the newly developed iterative method based on Green function defined by quadratures along the single trajectory is applied to solve Yukawa potential using the Coulomb solution and Hulthen solution as the trial functions respectively. The results show that a more proper choice of the trial function will give a better convergence. To further improve the convergence the iterative method is combined with the variational method to solve the ground state wave function for Yukawa potential, using variational solutions of the Coulomb and Hulthen potentials as the trial functions. The results give much better convergence. Finally, the obtained critical screen coefficient is applied to discuss the dissociate temperature of J/ψ in high temperature QGP
Mandal, Sudhansu S.; Mukherjee, Sutirtha; Ray, Koushik
2018-03-01
A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis functions. Given only the flux and the number of electrons describing an incompressible state, we use the combinatorics of partitioning the flux among the electrons to derive the basis wave-functions as linear combinations of Schur polynomials. The procedure ensures that the basis wave-functions form representations of the angular momentum algebra. We exemplify the method by deriving the basis functions for the 5/2 quantum Hall state with a few particles. We find that one of the basis functions is precisely the Moore-Read Pfaffian wave function.
Study of polonium isotopes ground state properties by simultaneous atomic- and nuclear-spectroscopy
Koester, U H; Kalaninova, Z; Imai, N
2007-01-01
We propose to systematically study the ground state properties of neutron deficient $^{192-200}$Po isotopes by means of in-source laser spectroscopy using the ISOLDE laser ion source coupled with nuclear spectroscopy at the detection setup as successfully done before by this collaboration with neutron deficient lead isotopes. The study of the change in mean square charge radii along the polonium isotope chain will give an insight into shape coexistence above the mid-shell N = 104 and above the closed shell Z = 82. The hyperfine structure of the odd isotopes will also allow determination of the nuclear spin and the magnetic moment of the ground state and of any identifiable isomer state. For this study, a standard UC$_{x}$ target with the ISOLDE RILIS is required for 38 shifts.
Farasat, M; Golzan, M M; Shojaei, S H R; Morini, F; Deleuze, M S
2016-01-01
The electronic structure, electron binding energy spectrum and (e, 2e) momentum distributions of aniline have been theoretically predicted at an electron impact energy of 1.500 keV on the basis of Born–Oppenheimer molecular dynamical simulations, in order to account for thermally induced nuclear motions in the initial electronic ground state. Most computed momentum profiles are rather insensitive to thermally induced alterations of the molecular structure, with the exception of the profiles corresponding to two ionization bands at electron binding energies comprised between ∼10.0 and ∼12.0 eV (band C) and between ∼16.5 and ∼20.0 eV (band G). These profiles are found to be strongly influenced by nuclear dynamics in the electronic ground state, especially in the low momentum region. The obtained results show that thermal averaging smears out most generally the spectral fingerprints that are induced by nitrogen inversion. (paper)
Global optimization of proteins using a dynamical lattice model: Ground states and energy landscapes
Dressel, F.; Kobe, S.
2004-01-01
A simple approach is proposed to investigate the protein structure. Using a low complexity model, a simple pairwise interaction and the concept of global optimization, we are able to calculate ground states of proteins, which are in agreement with experimental data. All possible model structures of small proteins are available below a certain energy threshold. The exact lowenergy landscapes for the trp cage protein (1L2Y) is presented showing the connectivity of all states and energy barriers.
Prospects for studies of ground-state proton decays with the Holifield Radioactive Ion Beam Facility
Toth, K.S.
1994-01-01
By using radioactive ions from the Holifield Radioactive Ion Beam Facility at Oak Ridge National Laboratory it should be possible to identify many new ground-state proton emitters in the mass region from Sn to Pb. During this production and search process the limits of stability on the proton-rich side of the nuclidic chart will be delineated for a significant fraction of medium-weight elements and our understanding of the proton-emission process will be expanded and improved
Ground-state triply and doubly heavy baryons in a relativistic three-quark model
Martynenko, A.P.
2008-01-01
Mass spectra of the ground-state baryons consisting of three or two heavy (b or c) and one light (u,d,s) quarks are calculated in the framework of the relativistic quark model and the hyperspherical expansion. The predictions of masses of the triply and doubly heavy baryons are obtained by employing the perturbation theory for the spin-independent and spin-dependent parts of the three-quark Hamiltonian
Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of BaMn2As2
Ekkehard Krüger
2016-09-01
Full Text Available We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn 2 As 2 are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of BaMn 2 As 2 . In addition, we find that a (small tetragonal distortion of the crystal is required to stabilize the antiferromagnetic semiconducting state. To our knowledge, this distortion has not yet been established experimentally.
On the ground state and infrared divergences of Goldstone bosons in two dimensions
Jevicki, A.
1977-01-01
The O(N) invariant Goldstone field theory is studied in two dimensions where rigorous theorems forbid the occurrence of spontaneous symmetry breaking. It is agreed that for computation of the ground state energy at weak coupling it is still the standard Goldstone perturbation expansion that is applicable. This happens due to cancellation of infrared divergences and this fact is demonstrated explicitly at the two-loop level. (Auth.)
Ground state representation of the infinite one-dimensional Heisenberg ferromagnet. Pt. 2
Babbitt, D.; Thomas, L.
1977-01-01
In its ground state representation, the infinite, spin 1/2 Heisenberg chain provides a model for spin wave scattering, which entails many features of the quantum mechanical N-body problem. Here, we give a complete eigenfunction expansion for the Hamiltonian of the chain in this representation, for all numbers of spin waves. Our results resolve the questions of completeness and orthogonality of the eigenfunctions given by Bethe for finite chains, in the infinite volume limit. (orig.) [de
Vackář, Jiří; Šipr, Ondřej; Šimůnek, Antonín
2008-01-01
Roč. 77, č. 4 (2008), 045112/1-045112/6 ISSN 1098-0121 R&D Projects: GA AV ČR IAA100100514; GA AV ČR(CZ) IAA100100637 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z10100521 Keywords : core levels * ab-initio calculations * electronic states * ground state properties Subject RIV: BE - Theoretical Physics Impact factor: 3.322, year: 2008
Engineering an all-optical route to ultracold molecules in their vibronic ground state
Koch, Christiane P.; Moszynski, Robert
2008-01-01
We propose an improved photoassociation scheme to produce ultracold molecules in their vibronic ground state for the generic case where non-adiabatic effects facilitating transfer to deeply bound levels are absent. Formation of molecules is achieved by short laser pulses in a Raman-like pump-dump process where an additional near-infrared laser field couples the excited state to an auxiliary state. The coupling due to the additional field effectively changes the shape of the excited state pote...
Radozycki, T.
1990-01-01
The properties of the virtual cloud around the hydrogen atom in the ground state are studied with the use of quantum field theory methods. The relativistic expression for the electromagnetic energy density around the atom, with the electron spin taken into account, is obtained. The distribution of the angular momentum contained in the cloud and the self-interaction kernel for the electrons bound in atom are also investigated. (author)
Ground-state projection multigrid for propagators in 4-dimensional SU(2) gauge fields
Kalkreuter, T.
1991-09-01
The ground-state projection multigrid method is studied for computations of slowly decaying bosonic propagators in 4-dimensional SU(2) lattice gauge theory. The defining eigenvalue equation for the restriction operator is solved exactly. Although the critical exponent z is not reduced in nontrivial gauge fields, multigrid still yields considerable speedup compared with conventional relaxation. Multigrid is also able to outperform the conjugate gradient algorithm. (orig.)
Ground State of the Universe and the Cosmological Constant. A Nonperturbative Analysis.
Husain, Viqar; Qureshi, Babar
2016-02-12
The physical Hamiltonian of a gravity-matter system depends on the choice of time, with the vacuum naturally identified as its ground state. We study the expanding Universe with scalar field in the volume time gauge. We show that the vacuum energy density computed from the resulting Hamiltonian is a nonlinear function of the cosmological constant and time. This result provides a new perspective on the relation between time, the cosmological constant, and vacuum energy.
Stable π-Extended p -Quinodimethanes: Synthesis and Tunable Ground States
Zeng, Zebing
2014-12-18
© 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. p-Quinodimethane (p-QDM) is a highly reactive hydrocarbon showing large biradical character in the ground state. It has been demonstrated that incorporation of the p-QDM moiety into an aromatic hydrocarbon framework could lead to new π-conjugated systems with significant biradical character and unique optical, electronic and magnetic properties. On the other hand, the extension of p-QDM is expected to result in molecules with even larger biradical character and higher reactivity. Therefore, the synthesis of stable π-extended p-QDMs is very challenging. In this Personal Account we will briefly discuss different stabilizing strategies and synthetic methods towards stable π-extended p-QDMs with tunable ground states and physical properties, including two types of polycyclic hydrocarbons: (1) tetrabenzo-Tschitschibabin\\'s hydrocarbons, and (2) tetracyano-rylenequinodimethanes. We will discuss how the aromaticity, substituents and steric hindrance play important roles in determining their ground states and properties. Incorporation of the p-quinodimethane moiety into aromatic hydrocarbon frameworks can lead to new π-conjugated systems with significant biradical character and unique optical, electronic and magnetic properties. Furthermore, the extension of p-QDM is expected to result in molecules with even larger biradical character and higher reactivity. In this Personal Account, different stabilizing strategies and synthetic methods towards stable π-extended p-QDMs with tunable ground states and physical properties are briefly discussed, including the roles of aromaticity, substituents and steric hindrance.
Ground state structure of U2Mo: static and lattice dynamics study
Mukherjee, D.; Sahoo, B.D.; Joshi, K.D.; Kaushik, T.C.
2016-01-01
According to experimental reports, the ground state stable structure of U 2 Mo is tetragonal. However, various theoretical studies performed in past do not get tetragonal phase as the stable structure at ambient conditions. Therefore, the ground state structure of U 2 Mo is still unresolved. In an attempt to understand the ground state properties of this system, we have carried out first principle electronic band structure calculations. The structural stability analysis carried out using evolutionary structure search algorithm in conjunction with ab-inito method shows that a hexagonal structure (space group P6/mmm) is the lowest enthalpy structure at ambient condition and remains stable upto 200 GPa. The elastic and lattice dynamical stability further supports the stability of this phase at ambient condition. Further, using the 0 K calculations in conjunction with finite temperature corrections, we have derived the isotherm and shock adiabat (Hugoniot) of this material. Various equilibrium properties such as ambient pressure volume, bulk modulus, pressure derivative of bulk modulus etc. are derived from equation of state. (author)
Effect of the ground state correlations in the density distribution and zero point fluctuations
Barranco, F.; Broglia, R.A.
1985-01-01
The existence of collective vibrations in the spectrum implies that the description of the ground state in an independent particle model must be corrected. This is because of the zero point fluctuations induced by the collective vibrations, so that ground state correlations have to be included. These are taken into account via the diagrammatic expansion of the Nuclear Field Theory, giving place to a renormalization in the different properties of the ground state. As far as the density distribution is concerned, in a NFT consistent calculation, the largest contributions arise from diagrams that cannot be expressed in terms of backward going amplitudes of the phonon RPA wave function. For a given multipolarity the main correction comes from the low lying state. The giant resonance is of smaller relevance since it lies at larger energies in the response function. The octupole modes give the dominant contribution, and the effect in average becomes smaller as the multipolarity increases. These results agree quite well with those obtained taking into account the zero point fluctuations of the nuclear surface in the collective model with the Esbensen and Bertsch prescription, which the authors use to explain the anomalous behaviour of the mean square radii of the Calcium isotopes
Random interactions, isospin, and the ground states of odd-A and odd-odd nuclei
Horoi, Mihai; Volya, Alexander; Zelevinsky, Vladimir
2002-01-01
It was recently shown that the ground state quantum numbers of even-even nuclei have a high probability to be reproduced by an ensemble of random but rotationally invariant two-body interactions. In the present work we extend these investigations to odd-A and odd-odd nuclei, considering in particular the isospin effects. Studying the realistic shell model as well as the single-j model, we show that random interactions have a tendency to assign the lowest possible total angular momentum and isospin to the ground state. In the sd shell model this reproduces correctly the isospin but not the spin quantum numbers of actual odd-odd nuclei. An odd-even staggering effect in probability of various ground state quantum numbers is present for even-even and odd-odd nuclei, while it is smeared out for odd-A nuclei. The observed regularities suggest the underlying mechanism of bosonlike pairing of fermionic pairs in T=0 and T=1 states generated by the off-diagonal matrix elements of random interactions. The relation to the models of random spin interactions is briefly discussed
Normal ground state of dense relativistic matter in a magnetic field
Gorbar, E. V.; Miransky, V. A.; Shovkovy, I. A.
2011-01-01
The properties of the ground state of relativistic matter in a magnetic field are examined within the framework of a Nambu-Jona-Lasinio model. The main emphasis of this study is the normal ground state, which is realized at sufficiently high temperatures and/or sufficiently large chemical potentials. In contrast to the vacuum state, which is characterized by the magnetic catalysis of chiral symmetry breaking, the normal state is accompanied by the dynamical generation of the chiral shift parameter Δ. In the chiral limit, the value of Δ determines a relative shift of the longitudinal momenta (along the direction of the magnetic field) in the dispersion relations of opposite chirality fermions. We argue that the chirality remains a good approximate quantum number even for massive fermions in the vicinity of the Fermi surface and, therefore, the chiral shift is expected to play an important role in many types of cold dense relativistic matter, relevant for applications in compact stars. The qualitative implications of the revealed structure of the normal ground state on the physics of protoneutron stars are discussed. A noticeable feature of the Δ parameter is that it is insensitive to temperature when T 0 , where μ 0 is the chemical potential, and increases with temperature for T>μ 0 . The latter implies that the chiral shift parameter is also generated in the regime relevant for heavy ion collisions.
Exact ground state of finite Bose-Einstein condensates on a ring
Sakmann, Kaspar; Streltsov, Alexej I.; Alon, Ofir E.; Cederbaum, Lorenz S.
2005-01-01
The exact ground state of the many-body Schroedinger equation for N bosons on a one-dimensional ring interacting via a pairwise δ-function interaction is presented for up to 50 particles. The solutions are obtained by solving Lieb and Liniger's system of coupled transcendental equations numerically for finite N. The ground-state energies for repulsive and attractive interactions are shown to be smoothly connected at the point of zero interaction strength, implying that the Bethe ansatz can be used also for attractive interactions for all cases studied. For repulsive interactions the exact energies are compared to (i) Lieb and Liniger's thermodynamic limit solution and (ii) the Tonks-Girardeau gas limit. It is found that the energy of the thermodynamic limit solution can differ substantially from that of the exact solution for finite N when the interaction is weak or when N is small. A simple relation between the Tonks-Girardeau gas limit and the solution for finite interaction strength is revealed. For attractive interactions we find that the true ground-state energy is given to a good approximation by the energy of the system of N attractive bosons on an infinite line, provided the interaction is stronger than the critical interaction strength of mean-field theory
Johnsen, Kristinn; Yngvason, Jakob
1996-01-01
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...
Ground state properties of a spin chain within Heisenberg model with a single lacking spin site
Mebrouki, M.
2011-01-01
The ground state and first excited state energies of an antiferromagnetic spin-1/2 chain with and without a single lacking spin site are computed using exact diagonalization method, within the Heisenberg model. In order to keep both parts of a spin chain with a lacking site connected, next nearest neighbors interactions are then introduced. Also, the Density Matrix Renormalization Group (DMRG) method is used, to investigate ground state energies of large system sizes; which permits us to inquire about the effect of large system sizes on energies. Other quantum quantities such as fidelity and correlation functions are also studied and compared in both cases. - Research highlights: → In this paper we compute ground state and first excited state energies of a spin chain with and without a lacking spin site. The next nearest neighbors are introduced with the antiferromagnetic Heisenberg spin-half. → Exact diagonalization is used for small systems, where DMRG method is used to compute energies for large systems. Other quantities like quantum fidelity and correlation are also computed. → Results are presented in figures with comments. → E 0 /N is computed in a function of N for several values of J 2 and for both systems. First excited energies are also investigated.
Emergent Ising degrees of freedom above a double-stripe magnetic ground state
Zhang, Guanghua; Flint, Rebecca
2017-12-01
Double-stripe magnetism [Q =(π /2 ,π /2 )] has been proposed as the magnetic ground state for both the iron-telluride and BaTi2Sb2O families of superconductors. Double-stripe order is captured within a J1-J2-J3 Heisenberg model in the regime J3≫J2≫J1 . Intriguingly, besides breaking spin-rotational symmetry, the ground-state manifold has three additional Ising degrees of freedom associated with bond ordering. Via their coupling to the lattice, they give rise to an orthorhombic distortion and to two nonuniform lattice distortions with wave vector (π ,π ) . Because the ground state is fourfold degenerate, modulo rotations in spin space, only two of these Ising bond order parameters are independent. Here, we introduce an effective field theory to treat all Ising order parameters, as well as magnetic order, and solve it within a large-N limit. All three transitions, corresponding to the condensations of two Ising bond order parameters and one magnetic order parameter are simultaneous and first order in three dimensions, but lower dimensionality, or equivalently weaker interlayer coupling, and weaker magnetoelastic coupling can split the three transitions, and in some cases allows for two separate Ising phase transitions above the magnetic one.
Elder, K. R.; Achim, C. V.; Granato, E.; Ying, S. C.; Ala-Nissila, T.
2017-11-01
Atomistically thin adsorbate layers on surfaces with a lattice mismatch display complex spatial patterns and ordering due to strain-driven self-organization. In this work, a general formalism to model such ultrathin adsorption layers that properly takes into account the competition between strain and adhesion energy of the layers is presented. The model is based on the amplitude expansion of the two-dimensional phase field crystal (PFC) model, which retains atomistic length scales but allows relaxation of the layers at diffusive time scales. The specific systems considered here include cases where both the film and the adsorption potential can have either honeycomb (H) or triangular (T) symmetry. These systems include the so-called (1 ×1 ) , (√{3 }×√{3 }) R 30∘ , (2 ×2 ) , (√{7 }×√{7 }) R 19 .1∘ , and other higher order states that can contain a multitude of degenerate commensurate ground states. The relevant phase diagrams for many combinations of the H and T systems are mapped out as a function of adhesion strength and misfit strain. The coarsening patterns in some of these systems is also examined. The predictions are in good agreement with existing experimental data for selected strained ultrathin adsorption layers.
Kvaal, Simen; Helgaker, Trygve
2015-11-14
The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.
Schob, Stefan; Münch, Benno; Dieckow, Julia; Quäschling, Ulf; Hoffmann, Karl-Titus; Richter, Cindy; Garnov, Nikita; Frydrychowicz, Clara; Krause, Matthias; Meyer, Hans-Jonas; Surov, Alexey
2018-04-01
Diffusion weighted imaging (DWI) quantifies motion of hydrogen nuclei in biological tissues and hereby has been used to assess the underlying tissue microarchitecture. Histogram-profiling of DWI provides more detailed information on diffusion characteristics of a lesion than the standardly calculated values of the apparent diffusion coefficient (ADC)-minimum, mean and maximum. Hence, the aim of our study was to investigate, which parameters of histogram-profiling of DWI in primary central nervous system lymphoma can be used to specifically predict features like cellular density, chromatin content and proliferative activity. Pre-treatment ADC maps of 21 PCNSL patients (8 female, 13 male, 28-89 years) from a 1.5T system were used for Matlab-based histogram profiling. Results of histopathology (H&E staining) and immunohistochemistry (Ki-67 expression) were quantified. Correlations between histogram-profiling parameters and neuropathologic examination were calculated using SPSS 23.0. The lower percentiles (p10 and p25) showed significant correlations with structural parameters of the neuropathologic examination (cellular density, chromatin content). The highest percentile, p90, correlated significantly with Ki-67 expression, resembling proliferative activity. Kurtosis of the ADC histogram correlated significantly with cellular density. Histogram-profiling of DWI in PCNSL provides a comprehensible set of parameters, which reflect distinct tumor-architectural and tumor-biological features, and hence, are promising biomarkers for treatment response and prognosis. Copyright © 2018. Published by Elsevier Inc.
Wen-juan Wu
2017-01-01
Full Text Available Signal transducer and activator of transcription (STAT is a unique protein family that binds to DNA, coupled with tyrosine phosphorylation signaling pathways, acting as a transcriptional regulator to mediate a variety of biological effects. Cerebral ischemia and reperfusion can activate STATs signaling pathway, but no studies have confirmed whether STAT activation can be verified by diffusion-weighted magnetic resonance imaging (DWI in rats after cerebral ischemia/reperfusion. Here, we established a rat model of focal cerebral ischemia injury using the modified Longa method. DWI revealed hyperintensity in parts of the left hemisphere before reperfusion and a low apparent diffusion coefficient. STAT3 protein expression showed no significant change after reperfusion, but phosphorylated STAT3 expression began to increase after 30 minutes of reperfusion and peaked at 24 hours. Pearson correlation analysis showed that STAT3 activation was correlated positively with the relative apparent diffusion coefficient and negatively with the DWI abnormal signal area. These results indicate that DWI is a reliable representation of the infarct area and reflects STAT phosphorylation in rat brain following focal cerebral ischemia/reperfusion.
Yiqun Sun
Full Text Available OBJECTIVE: We elected to analyze the correlation between the pre-treatment apparent diffusion coefficient (ADC and the clinical, histological, and immunohistochemical status of rectal cancers. MATERIALS AND METHODS: Forty-nine rectal cancer patients who received surgical resection without neoadjuvant therapy were selected that underwent primary MRI and diffusion-weighted imaging (DWI. Tumor ADC values were determined and analyzed to identify any correlations between these values and pre-treatment CEA or CA19-9 levels, and/or the histological and immunohistochemical properties of the tumor. RESULTS: Inter-observer agreement of confidence levels from two separate observers was suitable for ADC measurement (k = 0.775. The pre-treatment ADC values of different T stage tumors were not equal (p = 0.003. The overall trend was that higher T stage values correlated with lower ADC values. ADC values were also significantly lower for the following conditions: tumors with the presence of extranodal tumor deposits (p = 0.006 and tumors with CA19-9 levels ≥ 35 g/ml (p = 0.006. There was a negative correlation between Ki-67 LI and the ADC value (r = -0.318, p = 0.026 and between the AgNOR count and the ADC value (r = -0.310, p = 0.030. CONCLUSION: Significant correlations were found between the pre-treatment ADC values and T stage, extranodal tumor deposits, CA19-9 levels, Ki-67 LI, and AgNOR counts in our study. Lower ADC values were associated with more aggressive tumor behavior. Therefore, the ADC value may represent a useful biomarker for assessing the biological features and possible relationship to the status of identified rectal cancers.
Sun, Yiqun; Tong, Tong; Cai, Sanjun; Bi, Rui; Xin, Chao; Gu, Yajia
2014-01-01
We elected to analyze the correlation between the pre-treatment apparent diffusion coefficient (ADC) and the clinical, histological, and immunohistochemical status of rectal cancers. Forty-nine rectal cancer patients who received surgical resection without neoadjuvant therapy were selected that underwent primary MRI and diffusion-weighted imaging (DWI). Tumor ADC values were determined and analyzed to identify any correlations between these values and pre-treatment CEA or CA19-9 levels, and/or the histological and immunohistochemical properties of the tumor. Inter-observer agreement of confidence levels from two separate observers was suitable for ADC measurement (k = 0.775). The pre-treatment ADC values of different T stage tumors were not equal (p = 0.003). The overall trend was that higher T stage values correlated with lower ADC values. ADC values were also significantly lower for the following conditions: tumors with the presence of extranodal tumor deposits (p = 0.006) and tumors with CA19-9 levels ≥ 35 g/ml (p = 0.006). There was a negative correlation between Ki-67 LI and the ADC value (r = -0.318, p = 0.026) and between the AgNOR count and the ADC value (r = -0.310, p = 0.030). Significant correlations were found between the pre-treatment ADC values and T stage, extranodal tumor deposits, CA19-9 levels, Ki-67 LI, and AgNOR counts in our study. Lower ADC values were associated with more aggressive tumor behavior. Therefore, the ADC value may represent a useful biomarker for assessing the biological features and possible relationship to the status of identified rectal cancers.
Ott, F
1998-11-26
Theoretical (Zeeman energy effects) and experimental (beam polarisation problems) progress have been made in the understanding of polarized neutron reflectivity with polarisation analysis. It has been shown that modelization and numerical simulations makes it possible to avoid to have to systematically measure a full set of reflectivity curves for each field and temperature condition. It has been possible to determine a magnetic profile as a function of the field in a magnetic bilayer system by using only a few points in the reciprocal space. This technique allows to considerable reduce the experiment time. In single nickel layer systems, we have shown that it is possible to induce magnetic rotation inhomogeneities when these systems are subjects to deformation strains. The effect are related to magneto-elastic constants gradients. In trilayer systems, with a ME constant modulation, we have been able to induce large magnetic rotation gradients. A new magneto-optic technique to measure the magnetization direction without rotating the magnetic field has been developed. The field of neutron reflectivity has been extended to off-specular studies. It has been possible to account quantitatively of the off-specular diffusion on 2-D model systems (prepared by optical lithography). This new technique should make it possible in the future to determine magnetic structures with a in-depth as well as lateral resolution. (author)
Ono, T.; Kenmotsu, T.; Muramoto, T.; Kawamura, T.
2009-01-01
We calculated, with a dynamic Monte Carlo code ACAT-DIFFUSE, fluxes of thermal D 2 re-emission, reflection and segregated self-sputtering of D from a D + implanted wrought tungsten material during a time sequence of l00 eV D + implantation, post-implanted isothermal out-gassing and thermal desorption spectroscopy. The obtained result was in good agreement with an existing experiment if two different trap sites with de-trapping energy of 0.85 eV and 2.2 eV and density fraction of 0.05 D/W and 0.01 D/W were assumed to exist. The re-emission, reflection and self-sputtering fluxes in the implantation period were shown to be almost comparable. The integrated deuterium flux released in the same period was estimated. The amount of deuterium retained at 300 K was nearly six times higher than that at 473 K, which reflects the result that mobile atoms and atoms trapped in 0.85 eV trap existed abundantly at 300 K but scarcely at 473 K.
Harrington, B J; Shepard, H K [New Hampshire Univ., Durham (USA). Dept. of Physics
1976-03-22
By fully exploiting the mathematical and physical analogy to the Ginzburg-Landau theory of superconductivity, a complete discussion of the ground state behavior of the four-dimensional Abelian Higgs model in the static tree level approximation is presented. It is shown that a sufficiently strong external magnetic field can alter the ground state of the theory by restoring a spontaneously broken symmetry, or by creating a qualitatively different 'vortex' state. The energetically favored ground state is explicitly determined as a function of the external field and the ratio between coupling constants of the theory.
Yuan Qingxin; Ding Guohui
2005-01-01
We investigate the phenomena of symmetry breaking and phase transition in the ground state of Bose-Einstein condensates (BECs) trapped in a double square well and in an optical lattice well, respectively. By using standing-wave expansion method, we present symmetric and asymmetric ground state solutions of nonlinear Schroedinger equation (NLSE) with a symmetric double square well potential for attractive nonlinearity. In particular, we study the ground state wave function's properties by changing the depth of potential and atomic interactions (here we restrict ourselves to the attractive regime). By using the Fourier grid Hamiltonian method, we also reveal a phase transition of BECs trapped in one-dimensional optical lattice potential.
Paraan, Francis N. C.; Korepin, Vladimir E.
2010-01-01
We calculate the first-order perturbation correction to the ground-state energy and chemical potential of a harmonically trapped boson gas with contact interactions about the infinite repulsion Tonks-Girardeau limit. With c denoting the interaction strength, we find that, for a large number of particles N, the 1/c correction to the ground-state energy increases as N 5/2 , in contrast to the unperturbed Tonks-Girardeau value that is proportional to N 2 . We describe a thermodynamic scaling limit for the trapping frequency that yields an extensive ground-state energy and reproduces the zero temperature thermodynamics obtained by a local-density approximation.
Gropengiesser, Uwe
1995-06-01
We compare various evlutionary strategies to determine the ground-state energy of the ± J spin glass. We show that the choice of different evolution laws is less important than a suitable treatment of the "free spins" of the system At least one combination of these strategies does not give the correct results, but the ground states of the other different strategies coincide. Therefore we are able to extrapolate the infinit-size ground-state energy for the square lattice to -1.401±0.0015 and for the simple cubic lattice to -1.786±0.004.
Cirak, C.; Saglam, A.; Ucun, F.
2010-01-01
The ground state hydrogen conformations of 2-, 3-, 4- and 5-dihydroxybenzaldehyde have been investigated using density functional theory (B3LYP) methods with 6-31G (d,p) basis set. The calculations have indicated that the compounds in the ground state exist with the carbonyl group O atom linked intra molecularly by the two hydrogen bonds of the two hydroxyl groups. The vibrational analyses of the ground state conformers of all the compounds were done and their optimized geometry parameters were given.
Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model
Canko, Osman; Keskin, Mustafa; Deviren, Bayram
2008-01-01
We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and J 0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found
Application of the random phase approximation to some atoms with ns2 ground state configurations
Wright, L.A.
1975-01-01
Atomic bound state properties such as excitation energies and oscillator strengths were calculated by the Random Phase Approximation (RPA), also known as the Time Dependent Hartree-Fock Approximation (TDHFA). The RPA is equivalent to describing excited states as the creation of particle-hole pairs and the application to atoms is important for two reasons: the wide range of densities in an atom will cause the physical interpretation and mathematical approximations to be much different than with a uniform density system, such as an electron gas; this method could detect the existence of collective states in atoms similar to those responsible for the giant dipole resonances in nuclei. The method is shown to be superior to the H-F method in three basic ways: (1) The RPA contains explicit correlations between the excited and ground states. These are not included in the H-F theory. One can apply this method to large atoms since only these correlations are explicitly included. (2) The RPA calculates excitation energies directly without recourse to highly correlated ground state wavefunctions. This is in contrast to the method of configuration mixing which is known to have slow convergence properties. (3) Oscillator strengths and photoionization cross sections can be calculated by finding the eigenvectors corresponding excitation energy eigenvalues. The strength of the RPA is that the excitation energies and oscillator strengths, which are relative quantities, are calculated directly. The results for the oscillator strengths show an improvement of up to 45 percent over the H-F values and an improvement over the RPA done with Hartree wavefunctions by as much as 65 percent. The work was limited to atoms with an ns 2 ground state configuration. These atoms were He, Be, Mg and Ca
Structural instability and ground state of the U{sub 2}Mo compound
Losada, E.L., E-mail: losada@cab.cnea.gov.ar [SIM" 3, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Garcés, J.E. [Gerencia de Investigación y Aplicaciones Nucleares, Comisión Nacional de Energía Atómica (Argentina)
2015-11-15
This work reports on the structural instability at T = 0 °K of the U{sub 2}Mo compound in the C11{sub b} structure under the distortion related to the C{sub 66} elastic constant. The electronic properties of U{sub 2}Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11{sub b} structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D{sub 6} distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U{sub 2}Mo due to the D{sub 6} distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U{sub 2}Mo compound is not the assumed C11{sub b} structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U{sub 2}Mo compound.
Spin-polarized ground state and exact quantization at ν=5/2
Pan, Wei
2002-03-01
The nature of the even-denominator fractional quantum Hall effect at ν=5/2 remains elusive, in particular, its ground state spin-polarization. An earlier, so-called "hollow core" model arrived at a spin-unpolarized wave function. The more recent calculations based on a model of BCS-like pairing of composite fermions, however, suggest that its ground state is spin-polarized. In this talk, I will first review the earlier experiments and then present our recent experimental results showing evidence for a spin-polarized state at ν=5/2. Our ultra-low temperature experiments on a high quality sample established the fully developed FQHE state at ν=5/2 as well as at ν=7/3 and 8/3, manifested by a vanishing R_xx and exact quantization of the Hall plateau. The tilted field experiments showed that the added in-plane magnetic fields not only destroyed the FQHE at ν=5/2, as seen before, but also induced an electrical anisotropy, which is now interpreted as a phase transition from a paired, spin-polarized ν=5/2 state to a stripe phase, not unlike the ones at ν=9/2, 11/2, etc in the N > 1 higher Landau levels. Furthermore, in the experiments on the heterojunction insulated-gate field-effect transistors (HIGFET) at dilution refrigerator temperatures, a strong R_xx minimum and a concomitant developing Hall plateau were observed at ν=5/2 in a magnetic field as high as 12.6 Tesla. This and the subsequent density dependent studies of its energy gap largely rule out a spin-singlet state and point quite convincingly towards a spin-polarized ground state at ν=5/2.
Structural instability and ground state of the U_2Mo compound
Losada, E.L.; Garcés, J.E.
2015-01-01
This work reports on the structural instability at T = 0 °K of the U_2Mo compound in the C11_b structure under the distortion related to the C_6_6 elastic constant. The electronic properties of U_2Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11_b structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D_6 distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U_2Mo due to the D_6 distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U_2Mo compound is not the assumed C11_b structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U_2Mo compound.
Sheffer, Y.; Rogers, M.; Federman, S. R.; Abel, N. P.; Gredel, R.; Lambert, D. L.; Shaw, G.
2008-11-01
We carried out a comprehensive far-UV survey of 12CO and H2 column densities along diffuse molecular Galactic sight lines. This sample includes new measurements of CO from HST spectra along 62 sight lines and new measurements of H2 from FUSE data along 58 sight lines. In addition, high-resolution optical data were obtained at the McDonald and European Southern Observatories, yielding new abundances for CH, CH+, and CN along 42 sight lines to aid in interpreting the CO results. These new sight lines were selected according to detectable amounts of CO in their spectra and provide information on both lower density (production route for CO in higher density gas. Similar logarithmic plots among all five diatomic molecules reveal additional examples of dual slopes in the cases of CO versus CH (break at log N = 14.1, 13.0), CH+ versus H2 (13.1, 20.3), and CH+ versus CO (13.2, 14.1). We employ both analytical and numerical chemical schemes in order to derive details of the molecular environments. In the denser gas, where C2 and CN molecules also reside, reactions involving C+ and OH are the dominant factor leading to CO formation via equilibrium chemistry. In the low-density gas, where equilibrium chemistry studies have failed to reproduce the abundance of CH+, our numerical analysis shows that nonequilibrium chemistry must be employed for correctly predicting the abundances of both CH+ and CO.
Isospin mixing in the ground state of sup 5 sup 2 Mn
Schuurmans, P; Phalet, T; Severijns, N; Vereecke, B; Versyck, S
2000-01-01
The presence of isospin mixing into the ground state of sup 5 sup 2 Mn was studied via anisotropic positron emission from nuclei. With this method the isospin forbidden Fermi-component in the Gamow-Teller dominated beta decay was determined. It is shown that sample purity and the control of positron scattering is of vital importance. Comparison between theory and experiment shows that shell model calculations of the isospin mixing probability deviate by a factor three to seven from experiment. For more recent Hartree-Fock-RPA based calculations the difference is over two orders of magnitude.
Ground state shape and crossing of near spherical and deformed bands in 182Hg
Ma, W.C.; Ramayya, A.V.; Hamilton, J.H.; Robinson, S.J.; Barclay, M.E.; Zhao, K.; Cole, J.D.; Zganjar, E.F.; Spejewski, E.H.
1983-01-01
The energy levels of 182 Hg have been identified for the first time through comparison of in-beam studies of the reactions 156 154 Gd( 32 S,4n) 184 182 Hg. Levels up to 12 + in 182 Hg were established from γ-γ coincidence and singles measurement. The data establish that the ground state shape is near spherical, and that the ground band is crossed by a well deformed band at 4 + . In contrast to IBA model predictions that the deformed band will rise in energy in 182 Hg compared to 184 Hg, the energies of the deformed levels in 182 Hg continue to drop. 7 references
Zhigang Hu
2014-01-01
Full Text Available In this paper, we apply the method of the Nehari manifold to study the fractional differential equation (d/dt((1/2 0Dt-β(u′(t+(1/2 tDT-β(u′(t= f(t,u(t, a.e. t∈[0,T], and u0=uT=0, where 0Dt-β, tDT-β are the left and right Riemann-Liouville fractional integrals of order 0≤β<1, respectively. We prove the existence of a ground state solution of the boundary value problem.
Ran, Shi-Ju
2016-05-01
In this work, a simple and fundamental numeric scheme dubbed as ab initio optimization principle (AOP) is proposed for the ground states of translational invariant strongly correlated quantum lattice models. The idea is to transform a nondeterministic-polynomial-hard ground-state simulation with infinite degrees of freedom into a single optimization problem of a local function with finite number of physical and ancillary degrees of freedom. This work contributes mainly in the following aspects: (1) AOP provides a simple and efficient scheme to simulate the ground state by solving a local optimization problem. Its solution contains two kinds of boundary states, one of which play the role of the entanglement bath that mimics the interactions between a supercell and the infinite environment, and the other gives the ground state in a tensor network (TN) form. (2) In the sense of TN, a novel decomposition named as tensor ring decomposition (TRD) is proposed to implement AOP. Instead of following the contraction-truncation scheme used by many existing TN-based algorithms, TRD solves the contraction of a uniform TN in an opposite way by encoding the contraction in a set of self-consistent equations that automatically reconstruct the whole TN, making the simulation simple and unified; (3) AOP inherits and develops the ideas of different well-established methods, including the density matrix renormalization group (DMRG), infinite time-evolving block decimation (iTEBD), network contractor dynamics, density matrix embedding theory, etc., providing a unified perspective that is previously missing in this fields. (4) AOP as well as TRD give novel implications to existing TN-based algorithms: A modified iTEBD is suggested and the two-dimensional (2D) AOP is argued to be an intrinsic 2D extension of DMRG that is based on infinite projected entangled pair state. This paper is focused on one-dimensional quantum models to present AOP. The benchmark is given on a transverse Ising
Ground-state properties of trapped Bose-Fermi mixtures: Role of exchange correlation
Albus, Alexander P.; Wilkens, Martin; Illuminati, Fabrizio
2003-01-01
We introduce density-functional theory for inhomogeneous Bose-Fermi mixtures, derive the associated Kohn-Sham equations, and determine the exchange-correlation energy in local-density approximation. We solve numerically the Kohn-Sham system, and determine the boson and fermion density distributions and the ground-state energy of a trapped, dilute mixture beyond mean-field approximation. The importance of the corrections due to exchange correlation is discussed by a comparison with current experiments; in particular, we investigate the effect of the repulsive potential-energy contribution due to exchange correlation on the stability of the mixture against collapse
Composite model approach to the 2He4 nucleus ground state
Mehrotra, I.; Agarwal, B.K.
1986-12-01
Assuming that the nucleons are (πμ) composite systems the helium nucleus is compared to a molecule consisting of four hydrogen-like atoms where pions are like nuclei and muons are like electrons. Ground state energy of 2 He 4 nucleus has been estimated in the framework of valence-bond method. Good agreement with the experimental value can be obtained if it is assumed that μ + μ - coupling is 3% stronger than the μ ± μ ± coupling. (author). 11 refs, 1 tab
Relativistic Quadrupole Polarizability for the Ground State of Hydrogen-Like Ions
Zhang Yong-Hu; Zhang Xian-Zhou; Tang Li-Yan; Shi Ting-Yun; Mitroy Jim
2012-01-01
The static quadrupole polarizabilities for hydrogen-like ions from Z = 1 to Z = 100 in the 1S 1/2 ground state are calculated to high precision by solving the Dirac equation using the B-spline Galerkin method. The results are consistent with the expression of Kaneko [J. Phys. B 10 (1977) 3347] at low Z. The quadrupole oscillator strength sum Σ n f (2) gn is computed to be zero to a very high degree of precision. (atomic and molecular physics)
Existence of a ground state for the confined hydrogen atom in non-relativistic QED
Amour, Laurent; Faupin, Jeremy
2008-01-01
We consider a system of a hydrogen atom interacting with the quantized electromagnetic field. Instead of fixing the nucleus, we assume that the system is confined by its center of mass. This model is used in theoretical physics to explain the Lamb-Dicke effect. After a brief review of the literature, we explain how to verify some properly chosen binding conditions which lead to the existence of a ground state for our model, and for all values of the fine-structure constant
Ground-state properties of a dilute homogeneous Bose gas of hard disks in two dimensions
Mazzanti, F.; Polls, A.; Fabrocini, A.
2005-01-01
The energy and structure of a dilute hard-disks Bose gas are studied in the framework of a variational many-body approach based on a Jastrow correlated ground-state wave function. The asymptotic behaviors of the radial distribution function and the one-body density matrix are analyzed after solving the Euler equation obtained by a free minimization of the hypernetted chain energy functional. Our results show important deviations from those of the available low density expansions, already at gas parameter values x∼0.001. The condensate fraction in 2D is also computed and found generally lower than the 3D one at the same x
Highly twisted 1,2:8,9-dibenzozethrenes: Synthesis, ground state, and physical properties
Sun, Zhe; Zheng, Bin; Hu, Pan; Huang, Kuo-Wei; Wu, Jishan
2014-01-01
Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.
The magnetic structure on the ground state of the equilateral triangular spin tube
Matsui, Kazuki; Goto, Takayuki; Manaka, Hirotaka; Miura, Yoko
2016-01-01
The ground state of the frustrated equilateral triangular spin tube CsCrF_4 is still hidden behind a veil though NMR spectrum broaden into 2 T at low temperature. In order to investigate the spin structure in an ordered state by "1"9F-NMR, we have determined the anisotropic hyperfine coupling tensors for each three fluorine sites in the paramagnetic state. The measurement field was raised up to 10 T to achieve highest resolution. The preliminary analysis using the obtained hyperfine tensors has shown that the archetypal 120°-type structure in ab-plane does not accord with the NMR spectra of ordered state.
Quantifying confidence in density functional theory predictions of magnetic ground states
Houchins, Gregory; Viswanathan, Venkatasubramanian
2017-10-01
Density functional theory (DFT) simulations, at the generalized gradient approximation (GGA) level, are being routinely used for material discovery based on high-throughput descriptor-based searches. The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further investigation. While DFT has been widely successfully for the former, oftentimes good candidates are lost due to the uncertainty associated with the DFT-predicted material properties. Uncertainty associated with DFT predictions has gained prominence and has led to the development of exchange correlation functionals that have built-in error estimation capability. In this work, we demonstrate the use of built-in error estimation capabilities within the BEEF-vdW exchange correlation functional for quantifying the uncertainty associated with the magnetic ground state of solids. We demonstrate this approach by calculating the uncertainty estimate for the energy difference between the different magnetic states of solids and compare them against a range of GGA exchange correlation functionals as is done in many first-principles calculations of materials. We show that this estimate reasonably bounds the range of values obtained with the different GGA functionals. The estimate is determined as a postprocessing step and thus provides a computationally robust and systematic approach to estimating uncertainty associated with predictions of magnetic ground states. We define a confidence value (c-value) that incorporates all calculated magnetic states in order to quantify the concurrence of the prediction at the GGA level and argue that predictions of magnetic ground states from GGA level DFT is incomplete without an accompanying c-value. We demonstrate the utility of this method using a case study of Li-ion and Na-ion cathode materials and the c-value metric correctly identifies that GGA-level DFT will have low predictability for NaFePO4F . Further, there
Topological Invariants and Ground-State Wave functions of Topological Insulators on a Torus
Zhong Wang
2014-01-01
Full Text Available We define topological invariants in terms of the ground-state wave functions on a torus. This approach leads to precisely defined formulas for the Hall conductance in four dimensions and the topological magnetoelectric θ term in three dimensions, and their generalizations in higher dimensions. They are valid in the presence of arbitrary many-body interactions and disorder. These topological invariants systematically generalize the two-dimensional Niu-Thouless-Wu formula and will be useful in numerical calculations of disordered topological insulators and strongly correlated topological insulators, especially fractional topological insulators.
Optimized RVB states of the 2-d antiferromagnet: ground state and excitation spectrum
Chen, Yong-Cong; Xiu, Kai
1993-10-01
The Gutzwiller projection of the Schwinger-boson mean-field solution of the 2-d spin- {1}/{2} antiferromagnet in a square lattice is shown to produce the optimized, parameter-free RVB ground state. We get -0.6688 J/site and 0.311 for the energy and the staggered magnetization. The spectrum of the excited states is found to be linear and gapless near k≅0. Our calculation suggests, upon breaking of the rotational symmetry, ɛ k≅2JZ r1-γ 2k with Zr≅1.23.
Resonant Ion Pair Formation in Electron Collisions with Ground State Molecular Ions
Zong, W.; Dunn, G.H.; Djuric, N.; Greene, C.H.; Neau, A.; Zong, W.; Larsson, M.; Al-Khalili, A.; Neau, A.; Derkatch, A.M.; Vikor, L.; Shi, W.; Rosen, S.; Le Padellec, A.; Danared, H.; Ugglas, M. af
1999-01-01
Resonant ion pair formation from collisions of electrons with ground state diatomic molecular ions has been observed and absolute cross sections measured. The cross section for HD + is characterized by an abrupt threshold at 1.9thinspthinspeV and 14 resolved peaks in the range of energies 0≤E≤14 eV . The dominant mechanism responsible for the structures appears to be resonant capture and stabilization, modified by two-channel quantum interference. Data on HF + show structure correlated with photoionization of HF and with dissociative recombination of electrons with this ion. copyright 1999 The American Physical Society
Light-cone distribution amplitudes of the ground state bottom baryons in HQET
Ali, A.; Wang, W. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Hambrock, C. [Technische Univ. Dortmund (Germany); Parkhomenko, A.Ya. [P.G. Demidov Yaroslavl State Univ., Yaroslavl (Russian Federation)
2012-12-15
We provide the definition of the complete set of light-cone distribution amplitudes (LCDAs) for the ground state heavy bottom baryons with the spin-parities J{sup P}=1/2{sup +} and J{sup P}=3/2{sup +} in the heavy quark limit. We present the renormalization effects on the twist-2 light-cone distribution amplitudes and use the QCD sum rules to compute the moments of twist-2, twist-3, and twist-4 LCDAs. Simple models for the heavy baryon distribution amplitudes are analyzed with account of their scale dependence.
The ground state energy of a bound polaron in the presence of a magnetic field
Zorkani, I [International Centre for Theoretical Physics, Trieste (Italy); Belhissi, R [Faculte des Sciences Dhar Mahraz, Fes (Morocco). Dept. de Physique
1995-09-01
A theoretical calculation for the ground state energy of a bound polaron as a function of the magnetic field is presented. The theory is based on a variational approach using a trial wave function proposed by Devreese et al. in the absence of the magnetic field. It was shown that his function is adequate for all electron - phonon coupling {alpha} and all parameter {gamma}{sub 0} which is the ratio between the L.O. phonon energy and the Colombian one. Analytical results are obtained in the weak coupling limit. (author). 27 refs, 4 figs, 1 tab.
Positive ground state solutions to Schrodinger-Poisson systems with a negative non-local term
Yan-Ping Gao
2015-04-01
Full Text Available In this article, we study the Schrodinger-Poisson system $$\\displaylines{ -\\Delta u+u-\\lambda K(x\\phi(xu=a(x|u|^{p-1}u, \\quad x\\in\\mathbb{R}^3, \\cr -\\Delta\\phi=K(xu^{2},\\quad x\\in\\mathbb{R}^3, }$$ with $p\\in(1,5$. Assume that $a:\\mathbb{R}^3\\to \\mathbb{R^{+}}$ and $K:\\mathbb{R}^3\\to \\mathbb{R^{+}}$ are nonnegative functions and satisfy suitable assumptions, but not requiring any symmetry property on them, we prove the existence of a positive ground state solution resolved by the variational methods.
Fahrenbach, Albert C; Bruns, Carson J; Cao, Dennis; Stoddart, J Fraser
2012-09-18
Fashioned through billions of years of evolution, biological molecular machines, such as ATP synthase, myosin, and kinesin, use the intricate relative motions of their components to drive some of life's most essential processes. Having control over the motions in molecules is imperative for life to function, and many chemists have designed, synthesized, and investigated artificial molecular systems that also express controllable motions within molecules. Using bistable mechanically interlocked molecules (MIMs), based on donor-acceptor recognition motifs, we have sought to imitate the sophisticated nanoscale machines present in living systems. In this Account, we analyze the thermodynamic characteristics of a series of redox-switchable [2]rotaxanes and [2]catenanes. Control and understanding of the relative intramolecular movements of components in MIMs have been vital in the development of a variety of applications of these compounds ranging from molecular electronic devices to drug delivery systems. These bistable donor-acceptor MIMs undergo redox-activated switching between two isomeric states. Under ambient conditions, the dominant translational isomer, the ground-state coconformation (GSCC), is in equilibrium with the less favored translational isomer, the metastable-state coconformation (MSCC). By manipulating the redox state of the recognition site associated with the GSCC, we can stimulate the relative movements of the components in these bistable MIMs. The thermodynamic parameters of model host-guest complexes provide a good starting point to rationalize the ratio of GSCC to MSCC at equilibrium. The bistable [2]rotaxanes show a strong correlation between the relative free energies of model complexes and the ground-state distribution constants (K(GS)). This relationship does not always hold for bistable [2]catenanes, most likely because of the additional steric and electronic constraints present when the two rings are mechanically interlocked with each other
Frequency dependent polarizabilities for the ground state of H2, HD, and D2
Rychlewski, J.
1983-01-01
A variation-perturbation method has been employed to calculate the dynamic dipole polarizability for the ground state of the hydrogen molecule. The explicit correlated electronic wave functions were used. The averaged values of α(#betta#) and #betta#(#betta#) for several vibration-rotation states of HD and D 2 are presented. Similar values for H 2 have also been calculated and were used to test the efficiency of the method and the validity of the assumption applied in the present calculation. The agreement of the present theoretical results with the existing experimental data is found to be satisfactory
Simulations of ground state fluctuations in mean-field Ising spin glasses
Boettcher, Stefan
2010-01-01
The scaling of fluctuations in the distribution of ground state energies or costs with the system size N for Ising spin glasses is considered using an extensive set of simulations with the extremal optimization heuristic across a range of different models on sparse and dense graphs. These models exhibit very diverse behaviors, and an asymptotic extrapolation is often complicated by higher-order corrections in size. The clearest picture, in fact, emerges from the study of graph bipartitioning, a combinatorial optimization problem closely related to spin glasses. Asides from two-spin interactions with discrete bonds, we also consider problems with Gaussian bonds and three-spin interactions, which behave quite differently
Ground state solutions for Choquard type equations with a singular potential
Tao Wang
2017-02-01
Full Text Available This article concerns the Choquard type equation $$ -\\Delta u+V(xu=\\Big(\\int_{\\mathbb{R}^N}\\frac{|u(y|^p}{|x-y|^{N-\\alpha}}dy\\Big |u|^{p-2}u,\\quad x\\in \\mathbb{R}^N, $$ where $N\\geq3$, $\\alpha\\in ((N-4_+,N$, $2\\leq p <(N+\\alpha/(N-2$ and V(x is a possibly singular potential and may be unbounded below. Applying a variant of the Lions' concentration-compactness principle, we prove the existence of ground state solution of the above equations.
Highly twisted 1,2:8,9-dibenzozethrenes: Synthesis, ground state, and physical properties
Sun, Zhe
2014-08-08
Two soluble and stable 1,2:8,9-dibenzozethrene derivatives (3a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit farred/near-infrared absorption/emission and amphoteric redox behaviors.
Ground-state candidate for the classical dipolar kagome Ising antiferromagnet
Chioar, I. A.; Rougemaille, N.; Canals, B.
2016-06-01
We have investigated the low-temperature thermodynamic properties of the classical dipolar kagome Ising antiferromagnet using Monte Carlo simulations, in the quest for the ground-state manifold. In spite of the limitations of a single-spin-flip approach, we managed to identify certain ordering patterns in the low-temperature regime and we propose a candidate for this unknown state. This configuration presents some intriguing features and is fully compatible with the extrapolations of the at-equilibrium thermodynamic behavior sampled so far, making it a very likely choice for the dipolar long-range ordered state of the classical kagome Ising antiferromagnet.
Ground-State Band and Deformation of the Z = 102 Isotope N 254
Reiter, P.; Khoo, T.L.; Lister, C.J.; Seweryniak, D.; Ahmad, I.; Alcorta, M.; Carpenter, M.P.; Cizewski, J.A.; Davids, C.N.; Gervais, G.; Greene, J.P.; Henning, W.F.; Janssens, R.V.; Lauritsen, T.; Siem, S.; Sonzogni, A.A.; Sullivan, D.; Uusitalo, J.; Wiedenhoever, I.; Amzal, N.; Butler, P.A.; Chewter, A.J.; Greenlees, P.T.; Herzberg, R.; Jones, G.D.; Cizewski, J.A.; Ding, K.Y.; Fotiades, N.; Fox, J.D.; Korten, W.; Leino, M.; Vetter, K.; Siem, S.
1999-01-01
The ground-state band of the Z=102 isotope 254 No has been identified up to spin 14, indicating that the nucleus is deformed. The deduced quadrupole deformation, β=0.27 , is in agreement with theoretical predictions. These observations confirm that the shell-correction energy responsible for the stability of transfermium nuclei is partly derived from deformation. The survival of 254 No up to spin 14 means that its fission barrier persists at least up to that spin. copyright 1999 The American Physical Society
Baratieri, Sabrina C; Barbosa, Juliana M; Freitas, Matheus P; Martins, José A
2006-01-23
A multivariate method of analysis of nystatin and metronidazole in a semi-solid matrix, based on diffuse reflectance NIR measurements and partial least squares regression, is reported. The product, a vaginal cream used in the antifungal and antibacterial treatment, is usually, quantitatively analyzed through microbiological tests (nystatin) and HPLC technique (metronidazole), according to pharmacopeial procedures. However, near infrared spectroscopy has demonstrated to be a valuable tool for content determination, given the rapidity and scope of the method. In the present study, it was successfully applied in the prediction of nystatin (even in low concentrations, ca. 0.3-0.4%, w/w, which is around 100,000 IU/5g) and metronidazole contents, as demonstrated by some figures of merit, namely linearity, precision (mean and repeatability) and accuracy.
Zhang, Zhenxin; Huang, Kaijin; Yuan, Fangli; Xie, Changsheng
2014-05-01
The detection of trichloroethylene has attracted much attention because it has an important effect on human health. The sensitivity of the SnO2 flat-type coplanar gas sensor arrays to 100 ppm trichloroethylene in air was investigated. The adsorption and surface reactions of trichloroethylene were investigated at 100-200 °C by in-situ diffuse reflection Fourier transform infrared spectroscopy (DIRFTS) on SnO2 films. Molecularly adsorbed trichloroethylene, dichloroacetyl chloride (DCAC), phosgene, HCl, CO, H2O, CHCl3, Cl2 and CO2 surface species are formed during trichloroethylene adsorption at 100-200 °C. A possible mechanism of the reaction process is discussed.
Han, Bing; Hang Hu, Yun
2017-07-28
A novel technique, high temperature high pressure in situ Fourier transform infrared diffuse reflection spectroscopy, was successfully used to investigate the formation and stability of shallow trap states in P25 TiO 2 nanoparticles. Two types of shallow traps (with and without H atoms) were identified. The H-containing shallow trap can be easily generated by heating in H 2 atmosphere. However, the trap is unstable in vacuum at 600 °C. In contrast, the H-free shallow trap, which can be formed by heating in vacuum, is stable even at 600 °C. The energy gaps between shallow trap states and the conduction band are 0.09 eV for H-containing shallow trap and 0.13 eV for H-free shallow trap, indicating that the H-containing shallow trap state is closer to the conduction band than that without H.
Bogomolov, Andrey; Belikova, Valeria; Galyanin, Vladislav; Melenteva, Anastasiia; Meyer, Hans
2017-05-15
New technique of diffuse reflectance spectroscopic analysis of milk fat and total protein content in the visible (Vis) and adjacent near infrared (NIR) region (400-995nm) has been developed and tested. Sample analysis was performed through a probe having eight 200-µm fiber channels forming a linear array. One of the end fibers was used for the illumination and other seven - for the spectroscopic detection of diffusely reflected light. One of the detection channels was used as a reference to normalize the spectra and to convert them into absorbance-equivalent units. The method has been tested experimentally using a designed sample set prepared from industrial raw milk standards with widely varying fat and protein content. To increase the modelling robustness all milk samples were measured in three different homogenization degrees. Comprehensive data analysis has shown the advantage of combining both spectral and spatial resolution in the same measurement and revealed the most relevant channels and wavelength regions. The modelling accuracy was further improved using joint variable selection and preprocessing optimization method based on the genetic algorithm. The root mean-square errors of different validation methods were below 0.10% for fat and below 0.08% for total protein content. Based on the present experimental data, it was computationally shown that the full-spectrum analysis in this method can be replaced by a sensor measurement at several specific wavelengths, for instance, using light-emitting diodes (LEDs) for illumination. Two optimal sensor configurations have been suggested: with nine LEDs for the analysis of fat and seven - for protein content. Both simulated sensors exhibit nearly the same component determination accuracy as corresponding full-spectrum analysis. Copyright © 2017 Elsevier B.V. All rights reserved.
Gihr, Georg Alexander; Horvath-Rizea, Diana; Garnov, Nikita; Kohlhof-Meinecke, Patricia; Ganslandt, Oliver; Henkes, Hans; Meyer, Hans Jonas; Hoffmann, Karl-Titus; Surov, Alexey; Schob, Stefan
2018-02-01
Presurgical grading, estimation of growth kinetics, and other prognostic factors are becoming increasingly important for selecting the best therapeutic approach for meningioma patients. Diffusion-weighted imaging (DWI) provides microstructural information and reflects tumor biology. A novel DWI approach, histogram profiling of apparent diffusion coefficient (ADC) volumes, provides more distinct information than conventional DWI. Therefore, our study investigated whether ADC histogram profiling distinguishes low-grade from high-grade lesions and reflects Ki-67 expression and progesterone receptor status. Pretreatment ADC volumes of 37 meningioma patients (28 low-grade, 9 high-grade) were used for histogram profiling. WHO grade, Ki-67 expression, and progesterone receptor status were evaluated. Comparative and correlative statistics investigating the association between histogram profiling and neuropathology were performed. The entire ADC profile (p10, p25, p75, p90, mean, median) was significantly lower in high-grade versus low-grade meningiomas. The lower percentiles, mean, and modus showed significant correlations with Ki-67 expression. Skewness and entropy of the ADC volumes were significantly associated with progesterone receptor status and Ki-67 expression. ROC analysis revealed entropy to be the most accurate parameter distinguishing low-grade from high-grade meningiomas. ADC histogram profiling provides a distinct set of parameters, which help differentiate low-grade versus high-grade meningiomas. Also, histogram metrics correlate significantly with histological surrogates of the respective proliferative potential. More specifically, entropy revealed to be the most promising imaging biomarker for presurgical grading. Both, entropy and skewness were significantly associated with progesterone receptor status and Ki-67 expression and therefore should be investigated further as predictors for prognostically relevant tumor biological features. Since absolute ADC
Kawauchi, Satoko; Nishidate, Izumi; Nawashiro, Hiroshi; Sato, Shunichi
2014-03-01
To understand the pathophysiology of ischemic stroke, in vivo imaging of the brain tissue viability and related spreading depolarization is crucial. In the infarct core, impairment of energy metabolism causes anoxic depolarization (AD), which considerably increases energy consumption, accelerating irreversible neuronal damage. In the peri-infarct penumbra region, where tissue is still reversible despite limited blood flow, peri-infarct depolarization (PID) occurs, exacerbating energy deficit and hence expanding the infarct area. We previously showed that light-scattering signal, which is sensitive to cellular/subcellular structural integrity, was correlated with AD and brain tissue viability in a rat hypoxia-reoxygenation model. In the present study, we performed transcranial NIR diffuse reflectance imaging of the rat brain during middle cerebral artery (MCA) occlusion and examined whether the infarct core and PIDs can be detected. Immediately after occluding the left MCA, light scattering started to increase focally in the occlusion site and a bright region was generated near the occlusion site and spread over the left entire cortex, which was followed by a dark region, showing the occurrence of PID. The PID was generated repetitively and the number of times of occurrence in a rat ranged from four to ten within 1 hour after occlusion (n=4). The scattering increase in the occlusion site was irreversible and the area with increased scattering expanded with increasing the number of PIDs, indicating an expansion of the infarct core. These results suggest the usefulness of NIR diffuse reflectance signal to visualize spatiotemporal changes in the infarct area and PIDs.
Exact ground-state phase diagrams for the spin-3/2 Blume-Emery-Griffiths model
Canko, Osman; Keskin, Mustafa [Department of Physics, Erciyes University, 38039 Kayseri (Turkey); Deviren, Bayram [Institute of Science, Erciyes University, 38039 Kayseri (Turkey)], E-mail: keskin@erciyes.edu.tr
2008-05-15
We have calculated the exact ground-state phase diagrams of the spin-3/2 Ising model using the method that was proposed and applied to the spin-1 Ising model by Dublenych (2005 Phys. Rev. B 71 012411). The calculated, exact ground-state phase diagrams on the diatomic and triangular lattices with the nearest-neighbor (NN) interaction have been presented in this paper. We have obtained seven and 15 topologically different ground-state phase diagrams for J>0 and J<0, respectively, on the diatomic lattice and have found the conditions for the existence of uniform and intermediate or non-uniform phases. We have also constructed the exact ground-state phase diagrams of the model on the triangular lattice and found 20 and 59 fundamental phase diagrams for J>0 and J<0, respectively, the conditions for the existence of uniform and intermediate phases have also been found.
Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory
Olsen, Thomas; Thygesen, Kristian Sommer
2014-01-01
We demonstrate that ground-state energies approaching chemical accuracy can be obtained by combining the adiabatic-connection fluctuation-dissipation theorem with time-dependent densityfunctional theory. The key ingredient is a renormalization scheme, which eliminates the divergence...
de Clercq, L
2010-09-01
Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible...
Liu Jia; Xiao Jingling
2006-01-01
We study theoretically the ground state energy of a polaron near the interface of a polar-polar semiconductor by considering the Rashba spin-orbit (SO) coupling with the Lee-Low-Pines intermediate coupling method. Our numerical results show that the Rashba SO interaction originating from the inversion asymmetry in the heterostructure splits the ground state energy of the polaron. The electron areal density and vector dependence of the ratio of the SO interaction to the total ground state energy or other energy composition are obvious. One can see that even without any external magnetic field, the ground state energy can be split by the Rashba SO interaction, and this split is not a single but a complex one. Since the presents of the phonons, whose energy gives negative contribution to the polaron's, the spin-splitting states of the polaron are more stable than electron's.
Hutengs, Christopher; Ludwig, Bernard; Jung, András; Eisele, Andreas; Vohland, Michael
2018-03-27
Mid-infrared (MIR) spectroscopy has received widespread interest as a method to complement traditional soil analysis. Recently available portable MIR spectrometers additionally offer potential for on-site applications, given sufficient spectral data quality. We therefore tested the performance of the Agilent 4300 Handheld FTIR (DRIFT spectra) in comparison to a Bruker Tensor 27 bench-top instrument in terms of (i) spectral quality and measurement noise quantified by wavelet analysis; (ii) accuracy of partial least squares (PLS) calibrations for soil organic carbon (SOC), total nitrogen (N), pH, clay and sand content with a repeated cross-validation analysis; and (iii) key spectral regions for these soil properties identified with a Monte Carlo spectral variable selection approach. Measurements and multivariate calibrations with the handheld device were as good as or slightly better than Bruker equipped with a DRIFT accessory, but not as accurate as with directional hemispherical reflectance (DHR) data collected with an integrating sphere. Variations in noise did not markedly affect the accuracy of multivariate PLS calibrations. Identified key spectral regions for PLS calibrations provided a good match between Agilent and Bruker DHR data, especially for SOC and N. Our findings suggest that portable FTIR instruments are a viable alternative for MIR measurements in the laboratory and offer great potential for on-site applications.
Christopher Hutengs
2018-03-01
Full Text Available Mid-infrared (MIR spectroscopy has received widespread interest as a method to complement traditional soil analysis. Recently available portable MIR spectrometers additionally offer potential for on-site applications, given sufficient spectral data quality. We therefore tested the performance of the Agilent 4300 Handheld FTIR (DRIFT spectra in comparison to a Bruker Tensor 27 bench-top instrument in terms of (i spectral quality and measurement noise quantified by wavelet analysis; (ii accuracy of partial least squares (PLS calibrations for soil organic carbon (SOC, total nitrogen (N, pH, clay and sand content with a repeated cross-validation analysis; and (iii key spectral regions for these soil properties identified with a Monte Carlo spectral variable selection approach. Measurements and multivariate calibrations with the handheld device were as good as or slightly better than Bruker equipped with a DRIFT accessory, but not as accurate as with directional hemispherical reflectance (DHR data collected with an integrating sphere. Variations in noise did not markedly affect the accuracy of multivariate PLS calibrations. Identified key spectral regions for PLS calibrations provided a good match between Agilent and Bruker DHR data, especially for SOC and N. Our findings suggest that portable FTIR instruments are a viable alternative for MIR measurements in the laboratory and offer great potential for on-site applications.
Rich Ground State Chemical Ordering in Nanoparticles: Exact Solution of a Model for Ag-Au Clusters
Larsen, Peter Mahler; Jacobsen, Karsten Wedel; Schiøtz, Jakob
2018-01-01
We show that nanoparticles can have very rich ground state chemical order. This is illustrated by determining the chemical ordering of Ag-Au 309-atom Mackay icosahedral nanoparticles. The energy of the nanoparticles is described using a cluster expansion model, and a Mixed Integer Programming (MIP......) approach is used to find the exact ground state configurations for all stoichiometries. The chemical ordering varies widely between the different stoichiometries, and display a rich zoo of structures with non-trivial ordering....
High Fidelity Preparation of a Single Atom in Its 2D Center of Mass Ground State
Sompet, Pimonpan; Fung, Yin Hsien; Schwartz, Eyal; Hunter, Matthew D. J.; Phrompao, Jindaratsamee; Andersen, Mikkel F.
2017-04-01
Complete control over quantum states of individual atoms is important for the study of the microscopic world. Here, we present a push button method for high fidelity preparation of a single 85Rb atom in the vibrational ground state of tightly focused optical tweezers. The method combines near-deterministic preparation of a single atom with magnetically-insensitive Raman sideband cooling. We achieve 2D cooling in the radial plane with a ground state population of 0.85, which provides a fidelity of 0.7 for the entire procedure (loading and cooling). The Raman beams couple two sublevels (| F = 3 , m = 0 〉 and | F = 2 , m = 0 〉) that are indifferent to magnetic noise to first order. This leads to long atomic coherence times, and allows us to implement the cooling in an environment where magnetic field fluctuations prohibit previously demonstrated variations. Additionally, we implement the trapping and manipulation of two atoms confined in separate dynamically reconfigurable optical tweezers, to study few-body dynamics.
Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo
2012-11-13
The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.
Ground-state and dynamical properties of two-dimensional dipolar Fermi liquids
Abedinpour, Saeed H.; Asgari, Reza; Tanatar, B.; Polini, Marco
2014-01-01
We study the ground-state properties of a two-dimensional spin-polarized fluid of dipolar fermions within the Euler–Lagrange Fermi-hypernetted-chain approximation. Our method is based on the solution of a scattering Schrödinger equation for the “pair amplitude” √(g(r)), where g(r) is the pair distribution function. A key ingredient in our theory is the effective pair potential, which includes a bosonic term from Jastrow–Feenberg correlations and a fermionic contribution from kinetic energy and exchange, which is tailored to reproduce the Hartree–Fock limit at weak coupling. Very good agreement with recent results based on quantum Monte Carlo simulations is achieved over a wide range of coupling constants up to the liquid-to-crystal quantum phase transition. Using the fluctuation–dissipation theorem and a static approximation for the effective inter-particle interactions, we calculate the dynamical density–density response function, and furthermore demonstrate that an undamped zero-sound mode exists for any value of the interaction strength, down to infinitesimally weak couplings. -- Highlights: •We have studied the ground state properties of a strongly correlated two-dimensional fluid of dipolar fermions. •We have calculated the effective inter-particle interaction and the dynamical density–density response function. •We have shown that an undamped zero sound mode exists at any value of the interaction strength
The use of quadratic forms in the calculation of ground state electronic structures
Keller, Jaime; Weinberger, Peter
2006-01-01
There are many examples in theoretical physics where a fundamental quantity can be considered a quadratic form ρ=Σ i ρ i =vertical bar Ψ vertical bar 2 and the corresponding linear form Ψ=Σ i ψ i is highly relevant for the physical problem under study. This, in particular, is the case of the density and the wave function in quantum mechanics. In the study of N-identical-fermion systems we have the additional feature that Ψ is a function of the 3N configuration space coordinates and ρ is defined in three-dimensional real space. For many-electron systems in the ground state the wave function and the Hamiltonian are to be expressed in terms of the configuration space (CS), a replica of real space for each electron. Here we present a geometric formulation of the CS, of the wave function, of the density, and of the Hamiltonian to compute the electronic structure of the system. Then, using the new geometric notation and the indistinguishability and equivalence of the electrons, we obtain an alternative computational method for the ground state of the system. We present the method and discuss its usefulness and relation to other approaches
Hartree–Fock many-body perturbation theory for nuclear ground-states
Alexander Tichai
2016-05-01
Full Text Available We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.
Hartree–Fock many-body perturbation theory for nuclear ground-states
Tichai, Alexander, E-mail: alexander.tichai@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Langhammer, Joachim [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany); Binder, Sven [Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996 (United States); Physics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Roth, Robert, E-mail: robert.roth@physik.tu-darmstadt.de [Institut für Kernphysik, Technische Universität Darmstadt, 64289 Darmstadt (Germany)
2016-05-10
We investigate the order-by-order convergence behavior of many-body perturbation theory (MBPT) as a simple and efficient tool to approximate the ground-state energy of closed-shell nuclei. To address the convergence properties directly, we explore perturbative corrections up to 30th order and highlight the role of the partitioning for convergence. The use of a simple Hartree–Fock solution for the unperturbed basis leads to a convergent MBPT series for soft interactions, in contrast to the divergent MBPT series obtained with a harmonic oscillator basis. For larger model spaces and heavier nuclei, where a direct high-order MBPT calculation is not feasible, we perform third-order calculations and compare to advanced ab initio coupled-cluster results for the same interactions and model spaces. We demonstrate that third-order MBPT provides ground-state energies for nuclei up into the tin isotopic chain in excellent agreement with the best available coupled-cluster calculations at a fraction of the computational cost.
Ground-state energy of the interacting Bose gas in two dimensions: An explicit construction
Beane, Silas R.
2010-01-01
The isotropic scattering phase shift is calculated for nonrelativistic bosons interacting at low energies via an arbitrary finite-range potential in d space-time dimensions. Scattering on a (d-1)-dimensional torus is then considered, and the eigenvalue equation relating the energy levels on the torus to the scattering phase shift is derived. With this technology in hand, and focusing on the case of two spatial dimensions, a perturbative expansion is developed for the ground-state energy of N identical bosons which interact via an arbitrary finite-range potential in a finite area. The leading nonuniversal effects due to range corrections and three-body forces are included. It is then shown that the thermodynamic limit of the ground-state energy in a finite area can be taken in closed form to obtain the energy per particle in the low-density expansion by explicitly summing the parts of the finite-area energy that diverge with powers of N. The leading and subleading finite-size corrections to the thermodynamic limit equation of state are also computed. Closed-form results--some well known, others perhaps not--for two-dimensional lattice sums are included in an Appendix.
The magnetic ground state and relationship to Kitaev physics in α-RuCl3
Banerjee, Arnab
The 2D Kitaev candidate alpha-RuCl3 consists of stacked honeycomb layers weakly coupled by Van der Waals interactions. Here we report the measurements of bulk properties and neutron diffraction in both powder and single crystal samples. Our results show that the full three dimensional magnetic ground state is highly pliable with at least two dominant phases corresponding to two different out-of-plane magnetic orders. They have different Neel temperatures dependent on the stacking of the 2D layers, such as a broad magnetic transition at TN = 14 K as observed in phase-pure powder samples, or a sharp magnetic transition at a lower TN = 7 K as observed in homogeneous single crystals with no evidence for stacking faults. The magnetic refinements of the neutron scattering data will be discussed, which in all cases shows the in-plane magnetic ground state is the zigzag phase common in Kitaev related materials including the honeycomb lattice Iridates. Inelastic neutron scattering in all cases shows that this material consistently exhibit strong two-dimensional magnetic fluctuations leading to a break-down of the classical spin-wave picture. Work performed at ORNL is supported by U.S. Dept. of Energy, Office of Basic Energy Sciences and Office of User Facilities Division.
Structure and magnetic ground states of spin-orbit coupled compound alpha-RuCl3
Banerjee, Arnab; Bridges, Craig; Yan, Jiaqiang; Mandrus, David; Stone, Matthew; Aczel, Adam; Li, Ling; Yiu, Yuen; Lumsden, Mark; Chakoumakos, Bryan; Tennant, Alan; Nagler, Stephen
2015-03-01
The layered material alpha-RuCl3 is composed of stacks of weakly coupled honeycomb lattices of octahedrally coordinated Ru3 + ions. The Ru ion ground state has 5 d electrons in the low spin state, with spin-orbit coupling very strong compared to other terms in the single ion Hamiltonian. The material is therefore an excellent candidate for investigating possible Heisenberg-Kitaev physics. In addition, this compound is very amenable to investigation by neutron scattering to explore the magnetic ground state and excitations in detail. In this talk, we discuss the synthesis of phase-pure alpha-RuCl3 and the characterization of the magnetization, susceptibility, and heat-capacity. We also report neutron diffraction on both powder and single crystal alpha-RuCl3, identifying the low temperature magnetic order observed in the material. The results, when compared to theoretical calculations, shed light on the relative importance of Kitaev and Heisenberg terms in the Hamiltonian. The research is supported by the DOE BES Scientific User Facility Division.
Gumberidze, A.; Stoehlker, T. [Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (Germany)]|[Frankfurt Univ. (Germany). Inst. fuer Kernphysik; Banas, D. [Pedagogical Univ., Kielce (PL). Inst. of Phys.] [and others
2005-05-01
X-ray spectra following radiative recombination of free electrons with bare uranium ions (U{sup 92+}) were measured at the electron cooler of the ESR storage ring. The most intense lines observed in the spectra can be attributed to the characteristic Lyman ground-state transitions and to the recombination of free electrons into the K-shell of the ions. Our experiment was carried out by utilizing the deceleration technique which leads to a considerable reduction of the uncertainties associated with Doppler corrections. This, in combination with the 0 observation geometry, allowed us to determine the ground-state Lamb shift in hydrogen-like uranium (U{sup 91+}) from the observed X-ray lines with an accuracy of 1%. The present result is about 3 times more precise than the most accurate value available up to now and provides the most stringent test of bound-state quantum electrodynamics for one-electron systems in the strong-field regime. (orig.)
Morini, Filippo; Deleuze, Michael Simon; Watanabe, Noboru; Kojima, Masataka; Takahashi, Masahiko
2015-01-01
The influence of nuclear dynamics in the electronic ground state on the (e,2e) momentum profiles of dimethyl ether has been analyzed using the harmonic analytical quantum mechanical and Born-Oppenheimer molecular dynamics approaches. In spite of fundamental methodological differences, results obtained with both approaches consistently demonstrate that molecular vibrations in the electronic ground state have a most appreciable influence on the momentum profiles associated to the 2b 1 , 6a 1 , 4b 2 , and 1a 2 orbitals. Taking this influence into account considerably improves the agreement between theoretical and newly obtained experimental momentum profiles, with improved statistical accuracy. Both approaches point out in particular the most appreciable role which is played by a few specific molecular vibrations of A 1 , B 1 , and B 2 symmetries, which correspond to C–H stretching and H–C–H bending modes. In line with the Herzberg-Teller principle, the influence of these molecular vibrations on the computed momentum profiles can be unraveled from considerations on the symmetry characteristics of orbitals and their energy spacing
Sharma, V K; Gupta, V; Jangid, B L; Pathak, M
2018-04-01
The Fitzpatrick classification for skin phototyping is widely used, but its usefulness in dark-skinned populations has been questioned by some researchers. Recently, skin colour measurement has been proposed for phototyping skin colour objectively. To modify the Fitzpatrick system of skin phototyping for the Indian population and to study its correlation with skin colour using narrowband diffuse reflectance spectrophotometry METHODS: Answer choices for three items (eye colour, hair colour, colour of unexposed skin) out of 10 in the original Fitzpatrick questionnaire were modified, followed by self-administration of the original and the modified Fitzpatrick questionnaire by 70 healthy Indian volunteers. Skin colour (melanin and erythema indices) was measured from two photoexposed and two photoprotected sites using a narrowband reflectance spectrophotometer. The mean ± SD scores for the original and modified Fitzpatrick questionnaires were 25.40 ± 4.49 and 23.89 ± 4.82, respectively (r = 0.97, P Spectrophotometry can be a useful objective tool for skin phototyping. © 2018 British Association of Dermatologists.
Yokokawa, Takumi; Nishidate, Izumi
2016-04-01
We investigate a method to evaluate light-scattering properties and chromophore concentrations in human skin tissue through diffuse reflectance spectroscopy using the reflectance signals acquired at isosbestic wavelengths of hemoglobin (420, 450, 500, and 585 nm). In the proposed method, Monte Carlo simulation-based empirical formulas are used to specify the scattering parameters of skin tissue, such as the scattering amplitude a and the scattering power b, as well as the concentration of melanin C m and the total blood concentration C tb. The use of isosbestic wavelengths of hemoglobin enables the values of C m, C tb, a, and b to be estimated independently of the oxygenation of hemoglobin. The spectrum of the reduced scattering coefficient is reconstructed from the scattering parameters. Experiments using in vivo human skin tissues were performed to confirm the feasibility of the proposed method for evaluating the changes in scattering properties and chromophore concentrations in skin tissue. The experimental results revealed that light scattering is significantly reduced by the application of a glycerol solution, which indicates an optical clearing effect due to osmotic dehydration and the matching of the refractive indices of scatterers in the epidermis.
Lei, Ning; Xiong, Xiaoxiong
2016-01-01
Using an onboard sunlit solar diffuser (SD) as the primary radiance source, the visible infrared imaging radiometer suite (VIIRS) on the Suomi National Polar-orbiting Partnership satellite regularly performs radiometric calibration of its reflective solar bands (RSBs). The SD bidirectional reflectance distribution function (BRDF) value decreases over time. A numerical degradation factor is used to quantify the degradation and is determined by an onboard SD stability monitor (SDSM), which observes the sun and the sunlit SD at almost the same time. We had shown previously that the BRDF degradation factor was angle-dependent. Consequently, due to that the SDSM and the RSB view the SD at very different angles relative to both the solar and the SD surface normal vectors, directly applying the BRDF degradation factor determined by the SDSM to the VIIRS RSB calibration can result in large systematic errors. We develop a phenomenological model to calculate the BRDF degradation factor for the RSB SD view from the degradation factor for the SDSM SD view. Using the yearly undulations observed in the VIIRS detector gains for the M1-M4 bands calculated with the SD BRDF degradation factor for the SDSM SD view and the difference between the VIIRS detector gains calculated from the SD and the lunar observations, we obtain the model parameter values and thus establish the relation between the BRDF degradation factors for the RSB and the SDSM SD view directions.
Zethrenes, Extended p -Quinodimethanes, and Periacenes with a Singlet Biradical Ground State
Sun, Zhe
2014-08-19
ConspectusResearchers have studied polycyclic aromatic hydrocarbons (PAHs) for more than 100 years, and most PAHs in the neutral state reported so far have a closed-shell electronic configuration in the ground state. However, recent studies have revealed that specific types of polycyclic hydrocarbons (PHs) could have a singlet biradical ground state and exhibit unique electronic, optical, and magnetic activities. With the appropriate stabilization, these new compounds could prove useful as molecular materials for organic electronics, nonlinear optics, organic spintronics, organic photovoltaics, and energy storage devices. However, before researchers can use these materials to design new devices, they need better methods to synthesize these molecules and a better understanding of the fundamental relationship between the structure and biradical character of these compounds and their physical properties. Their biradical character makes these compounds difficult to synthesize. These compounds are also challenging to physically characterize and require the use of various experimental techniques and theoretic methods to comprehensively describe their unique properties.In this Account, we will discuss the chemistry and physics of three types of PHs with a significant singlet biradical character, primarily developed in our group. These structures are zethrenes, Z-shaped quinoidal hydrocarbons; hydrocarbons that include a proaromatic extended p-quinodimethane unit; and periacenes, acenes fused in a peri-Arrangement. We used a variety of synthetic methods to prepare these compounds and stabilized them using both thermodynamic and kinetic approaches. We probed their ground-state structures by electronic absorption, NMR, ESR, SQUID, Raman spectroscopy, and X-ray crystallography and also performed density functional theory calculations. We investigated the physical properties of these PHs using various experimental methods such as one-photon absorption, two-photon absorption
Classical ground states of Heisenberg and X Y antiferromagnets on the windmill lattice
Jeevanesan, Bhilahari; Orth, Peter P.
2014-10-01
We investigate the classical Heisenberg and planar (X Y ) spin models on the windmill lattice. The windmill lattice is formed out of two widely occurring lattice geometries: a triangular lattice is coupled to its dual honeycomb lattice. Using a combination of iterative minimization, heat-bath Monte Carlo simulations, and analytical calculations, we determine the complete ground-state phase diagram of both models and find the exact energies of the phases. The phase diagram shows a rich phenomenology due to competing interactions and hosts, in addition to collinear and various coplanar phases, also intricate noncoplanar phases. We briefly outline different paths to an experimental realization of these spin models. Our extensive study provides a starting point for the investigation of quantum and thermal fluctuation effects.
Systematics of ground state multiplets of atomic nuclei in the delta-interaction approach
Imasheva, L. T.; Ishkhanov, B. S.; Stepanov, M. E., E-mail: stepanov@depni.sinp.msu.ru [Moscow State University, Faculty of Physics (Russian Federation); Tretyakova, T. Yu. [Moscow State University, Skobeltsyn Institute of Nuclear Physics (Russian Federation)
2015-12-15
Pairing forces between nucleons in an atomic nucleus strongly influence its structure. One of the manifestations of pair interaction is the ground state multiplet (GSM) formation in the spectrum of low-lying excited states of even–even nuclei. The value of GSM splitting is determined by the value of pair interaction of nucleons; for each isotope, it can be estimated on the basis of experimental nuclear masses. The quality of this estimate is characterized by the degree of reproduction of GSM levels in the nucleus. The GSM systematics in even–even nuclei with a pair of identical nucleons in addition to the filled nuclear core is considered on the basis of delta interaction.
Lisewski, Andreas Martin; Lichtarge, Olivier
2010-08-15
Recurrent international financial crises inflict significant damage to societies and stress the need for mechanisms or strategies to control risk and tamper market uncertainties. Unfortunately, the complex network of market interactions often confounds rational approaches to optimize financial risks. Here we show that investors can overcome this complexity and globally minimize risk in portfolio models for any given expected return, provided the relative margin requirement remains below a critical, empirically measurable value. In practice, for markets with centrally regulated margin requirements, a rational stabilization strategy would be keeping margins small enough. This result follows from ground states of the random field spin glass Ising model that can be calculated exactly through convex optimization when relative spin coupling is limited by the norm of the network's Laplacian matrix. In that regime, this novel approach is robust to noise in empirical data and may be also broadly relevant to complex networks with frustrated interactions that are studied throughout scientific fields.
Nuclear level densities with pairing and self-consistent ground-state shell effects
Arnould, M
1981-01-01
Nuclear level density calculations are performed using a model of fermions interacting via the pairing force, and a realistic single particle potential. The pairing interaction is treated within the BCS approximation with different pairing strength values. The single particle potentials are derived in the framework of an energy-density formalism which describes self-consistently the ground states of spherical nuclei. These calculations are extended to statistically deformed nuclei, whose estimated level densities include rotational band contributions. The theoretical results are compared with various experimental data. In addition, the level densities for several nuclei far from stability are compared with the predictions of a back-shifted Fermi gas model. Such a comparison emphasizes the possible danger of extrapolating to unknown nuclei classical level density formulae whose parameter values are tailored for known nuclei. (41 refs).
Ground state magnetization of conduction electrons in graphene with Zeeman effect
Escudero, F., E-mail: federico.escudero@uns.edu.ar [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Ardenghi, J.S., E-mail: jsardenhi@gmail.com [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Sourrouille, L., E-mail: lsourrouille@yahoo.es [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Jasen, P., E-mail: pvjasen@uns.edu.ar [Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, B8000CPB Bahía Blanca (Argentina); Instituto de Física del Sur (IFISUR, UNS-CONICET), Av. Alem 1253, B8000CPB Bahía Blanca (Argentina)
2017-05-01
In this work we address the ground state magnetization in graphene, considering the Zeeman effect and taking into account the conduction electrons in the long wavelength approximation. We obtain analytical expressions for the magnetization at T=0 K, where the oscillations given by the de Haas van Alphen (dHvA) effect are present. We find that the Zeeman effect modifies the magnetization by introducing new peaks associated with the spin splitting of the Landau levels. These peaks are very small for typical carrier densities in graphene, but become more important for higher densities. The obtained results provide insight of the way in which the Zeeman effect modifies the magnetization, which can be useful to control and manipulate the spin degrees of freedom. - Highlights: • The magnetization has peaks whenever the last energy level changes discontinuously. • The peaks amplitude depends on the electron density. • The Zeeman effect introduces new peaks in the magnetization.
Ground state depletion – A step towards mid-IR lasing of doped silver halides
Tsur, Yuval, E-mail: yuvaltsu@post.tau.ac.il [Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 6997801 (Israel); Goldring, Sharone [Applied Physics Division, Soreq NRC, Yavne 81800 (Israel); Galun, Ehud [DDR& D, Ministry of Defense (Israel); Katzir, Abraham [Raymond and Beverly Sackler Faculty of Exact Sciences, Tel-Aviv University, Tel-Aviv 6997801 (Israel)
2016-07-15
We show for the first time ground state absorption saturation in a doped silver halide crystal (AgCl{sub x}Br{sub 1−x}), specifically with cobalt. Spectroscopic studies showed absorption bands in the 1.4–2.5 μm region and emission bands in the 3.8–5.0 μm region, with a 1.5 ms lifetime at low temperatures. Absorption saturation indicates a good low and room temperature lasing feasibility at 4.1 μm. In addition, a comparison of cobalt, nickel and iron as dopants is presented. These doped silver halide crystals can be extruded to form optical fibers, possibly introducing a new family of fiber lasers for the middle infrared.
Ground states of linear rotor chains via the density matrix renormalization group
Iouchtchenko, Dmitri; Roy, Pierre-Nicholas
2018-04-01
In recent years, experimental techniques have enabled the creation of ultracold optical lattices of molecules and endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional lattices at low temperature has a transition between ordered and disordered phases. We use the density matrix renormalization group (DMRG) to compute ground states of chains of up to 100 rotors and provide further evidence of the phase transition in the form of a diverging entanglement entropy. We also propose two methods and present some first steps toward rotational spectra of such molecular assemblies using DMRG. The present work showcases the power of DMRG in this new context of interacting molecular rotors and opens the door to the study of fundamental questions regarding criticality in systems with continuous degrees of freedom.
A Continuous Family of Equilibria in Ferromagnetic Media are Ground States
Su, Xifeng; de la Llave, Rafael
2017-09-01
We show that a foliation of equilibria (a continuous family of equilibria whose graph covers all the configuration space) in ferromagnetic transitive models are ground states. The result we prove is very general, and it applies to models with long range and many-body interactions. As an application, we consider several models of networks of interacting particles including models of Frenkel-Kontorova type on Z^d and one-dimensional quasi-periodic media. The result above is an analogue of several results in the calculus of variations (fields of extremals) and in PDE's. Since the models we consider are discrete and long range, new proofs need to be given. We also note that the main hypothesis of our result (the existence of foliations of equilibria) is the conclusion (using KAM theory) of several recent papers. Hence, we obtain that the KAM solutions recently established are minimizers when the interaction is ferromagnetic and transitive (these concepts are defined later).
Orbital physics in sulfur spinels: ordered, liquid and glassy ground states
Buettgen, N; Hemberger, J; Fritsch, V; Krimmel, A; Muecksch, M; Nidda, H-A Krug von; Lunkenheimer, P; Fichtl, R; Tsurkan, V; Loidl, A
2004-01-01
Measurements of magnetization M(T, H), heat capacity C(T), NMR lineshift K(T) and linewidth Δ(T), neutron scattering S(Q, ω, T) and broadband dielectric spectroscopy ε(ω, T) provide experimental evidence of the different orbital ground states in the cubic sulfur spinels under investigation. In all compounds, the tetrahedrally coordinated Jahn-Teller ions Fe 2+ are characterized by a degeneracy of the orbital degrees of freedom. Particularly, we found a long-range orbital ordering in polycrystalline (PC) FeCr 2 S 4 , and a glassy freezing of the orbital degrees of freedom in FeCr 2 S 4 (single crystals) (SCs). In contrast, FeSc 2 S 4 belongs to the rare class of spin-orbital liquids, where quantum fluctuations accompanying the glassy freezing of the orbitals suppress long-range magnetic order
A comparative icMRCI study of some NO+, NO and NO- electronic ground state properties
Polak, R.; Fiser, J.
2004-01-01
Potential energy, electric field gradient (EFG) at both nuclei, and electric dipole moment functions for the electronic ground states of NO + , NO and NO - were calculated at the internally contracted multireference configuration interaction (icMRCI) level using augmented correlation-consistent basis sets. The changes in the EFG's with internuclear separation R were used to interpret the character of bonding in the triad of NO species. The vibrational dependences of the electric properties were estimated and the EFG's were employed to determine the 14 N nuclear quadrupole coupling constants. The effects of the choice of the basis set and reference configuration space were investigated. While the results obtained for NO + and NO served primarily to assess the quality of calculations by comparison with available experimental and theoretical data, new information was obtained on NO - , including electric property functions and some notions about the existence of metastable states
Reynisson, J.; Wilbrandt, R.; Brinck, V.
2002-01-01
. The physical and chemical properties of the excited singlet state of the trioxatriangulenium (TOTA(+)) carbenium ion are investigated by experimental and Computational means. The degeneracy of the lowest excited states is counteracted by Jahn-Teller-type distortion, which leads to vibronic broadening...... of the long wavelength absorption band. A strong fluorescence is observed at 520 nm (tau(n) = 14.6 ns, phi(n) = 0.12 in deaerated acetonitrile). The fluorescence is quenched by 10 aromatic electron donors predominantly via a dynamic charge transfer mechanism, but ground state complexation is shown...... triphenylenes is studied separately. Phosphorescence spectra, triplet lifetimes, and triplet-triplet absorption spectra are provided. In the discussion, TOTA(+) is compared to the unsubstituted xanthenium ion and its 9-phenyl derivative with respect to the excited state properties....
Electronic and structural ground state of heavy alkali metals at high pressure
Fabbris, G.; Lim, J.; Veiga, L. S. I.; Haskel, D.; Schilling, J. S.
2015-02-01
Alkali metals display unexpected properties at high pressure, including emergence of low-symmetry crystal structures, which appear to occur due to enhanced electronic correlations among the otherwise nearly free conduction electrons. We investigate the high-pressure electronic and structural ground state of K, Rb, and Cs using x-ray absorption spectroscopy and x-ray diffraction measurements together with a b i n i t i o theoretical calculations. The sequence of phase transitions under pressure observed at low temperature is similar in all three heavy alkalis except for the absence of the o C 84 phase in Cs. Both the experimental and theoretical results point to pressure-enhanced localization of the valence electrons characterized by pseudogap formation near the Fermi level and strong s p d hybridization. Although the crystal structures predicted to host magnetic order in K are not observed, the localization process appears to drive these alkalis closer to a strongly correlated electron state.
Uniqueness of non-linear ground states for fractional Laplacians in R
Frank, Rupert L.; Lenzmann, Enno
2013-01-01
We prove uniqueness of ground state solutions Q = Q(|x|) ≥ 0 of the non-linear equation (−Δ)sQ+Q−Qα+1=0inR,where 0 fractional Laplacian in one dimension. In particular, we answer affirmatively an open question...... recently raised by Kenig–Martel–Robbiano and we generalize (by completely different techniques) the specific uniqueness result obtained by Amick and Toland for s=12 and α = 1 in [5] for the Benjamin–Ono equation. As a technical key result in this paper, we show that the associated linearized operator L...... + = (−Δ) s +1−(α+1)Q α is non-degenerate; i.e., its kernel satisfies ker L + = span{Q′}. This result about L + proves a spectral assumption, which plays a central role for the stability of solitary waves and blowup analysis for non-linear dispersive PDEs with fractional Laplacians, such as the generalized...
Ground-state and pairing-vibrational bands with equal quadrupole collectivity in 124Xe
Radich, A. J.; Garrett, P. E.; Allmond, J. M.; Andreoiu, C.; Ball, G. C.; Bianco, L.; Bildstein, V.; Chagnon-Lessard, S.; Cross, D. S.; Demand, G. A.; Diaz Varela, A.; Dunlop, R.; Finlay, P.; Garnsworthy, A. B.; Hackman, G.; Hadinia, B.; Jigmeddorj, B.; Laffoley, A. T.; Leach, K. G.; Michetti-Wilson, J.; Orce, J. N.; Rajabali, M. M.; Rand, E. T.; Starosta, K.; Sumithrarachchi, C. S.; Svensson, C. E.; Triambak, S.; Wang, Z. M.; Wood, J. L.; Wong, J.; Williams, S. J.; Yates, S. W.
2015-04-01
The nuclear structure of 124Xe has been investigated via measurements of the β+/EC decay of 124Cs with the 8 π γ -ray spectrometer at the TRIUMF-ISAC facility. The data collected have enabled branching ratio measurements of weak, low-energy transitions from highly excited states, and the 2+→0+ in-band transitions have been observed. Combining these results with those from a previous Coulomb excitation study, B (E 2 ;23+→02+) =78 (13 ) W.u. and B (E 2 ;24+→03+) =53 (12 ) W.u. were determined. The 03+ state, in particular, is interpreted as the main fragment of the proton-pairing vibrational band identified in a previous 122Te (3He,n )124Xe measurement, and has quadrupole collectivity equal to, within uncertainty, that of the ground-state band.
Effects of ground state correlations on the structure of odd-mass spherical nuclei
Mishev, S.; Voronov, V. V.
2008-01-01
It is well known that the Pauli principle plays a substantial role at low energies because the quasiparticle and phonon operators, used to describe them, are built of fermions and as a consequence they are not ideal bosons. The correct treatment of this problem requires calculation of the exact commutators between the quasiparticle and phonon operators and in this way to take into account the Pauli principle corrections. In addition to the correlations due to the quasiparticle interaction in the ground-state influence the single-particle fragmentation as well. In this article, we generalize the basic equations of the quasiparticle-phonon nuclear model to account for both effects mentioned above. As an illustration of our approach, calculations of the structure of the low-lying states in the odd-mass nuclei 131-137 Ba have been performed
Dral, Pavlo O; Wu, Xin; Spörkel, Lasse; Koslowski, Axel; Thiel, Walter
2016-03-08
The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets.
Pucello, N.; D'Agostino, G.; Pisacane, F.
1997-01-01
A genetic algorithm for the optimization of the ground-state structure of a metallic cluster has been developed and ported on a SIMD-MIMD parallel platform. The SIMD part of the parallel platform is represented by a Quadrics/APE100 consisting of 512 floating point units, while the MIMD part is formed by a cluster of workstations. The proposed algorithm is composed by a part where the genetic operators are applied to the elements of the population and a part which performs a further local relaxation and the fitness calculation via Molecular Dynamics. These parts have been implemented on the MIMD and on the SIMD part, respectively. Results have been compared to those generated by using Simulated Annealing
Measurement of the ground state spectroscopic quadrupole moments of 191Os and 193Os
Ernst, H.; Hagn, E.; Zech, E.
1979-01-01
Radioactive 191 Os and 193 Os nuclei have been aligned in an Os single crystal at temperatures down to 4 mK. From the temperature dependence of the γ-anisotropy the quadrupole frequencies vsub(Q) = e 2 qQ/h have been determined as vsub(Q)( 191 OsOs) = -278+-9 MHz and vsub(Q)( 193 OsOs) = -96+-15 MHz. With the known electric field gradient for OsOs of eq = (-4.54+-0.24) x 10 17 V/cm 2 the ground state spectroscopic quadrupole moments are deduced to be Q( 191 Os) = +2.53+-0.16 b and Q( 193 Os) = +0.87+-0.15 b. (orig.)
Long-range interactions of excited He atoms with ground-state noble-gas atoms
Zhang, J.-Y.
2013-10-09
The dispersion coefficients C6, C8, and C10 for long-range interactions of He(n1,3S) and He(n1,3P), 2≤n≤10, with the ground-state noble-gas atoms Ne, Ar, Kr, and Xe are calculated by summing over the reduced matrix elements of multipole transition operators. The large-n expansions for the sums over the He oscillator strength divided by the corresponding transition energy are presented for these series. Using the expansions, the C6 coefficients for the systems involving He(131,3S) and He(131,3P) are calculated and found to be in good agreement with directly calculated values.
Ground state and elementary excitations of a model valence-fluctuation system
Brandow, B.H.
1979-01-01
The nature of the valence fluctuation problem is described, and motivations are given for an Anderson-lattice model Hamiltonian. A simple trial wave function is posed for the ground state, and the variational problem is solved. This demonstrates clearly that there is no Kondo-like divergence; the present concentrated Kondo problem is thus more simple mathematically than the sngle-impurity problem. Elementary excitations are studies by the Green's function techniques of Zubarev and Hubbard. Quenching of local moments and a large specific heat are found at low temperatures. The quasi-particle spectrum exhibits a gap, but epsilon/sub F/ does not lie in this gap. The insulation-like feature of SmB 6 , SmS, and TmSe at very low temperatures is explained in terms of a strongly reduced mobility for states near the gap, and reasons are given why this feature is not observed in other valence-fluctuation compounds. 73 references
Prediction of new ground-state crystal structure of T a2O5
Yang, Yong; Kawazoe, Yoshiyuki
2018-03-01
Tantalum pentoxide (T a2O5 ) is a wide-gap semiconductor which has important technological applications. Despite the enormous efforts from both experimental and theoretical studies, the ground-state crystal structure of T a2O5 is not yet uniquely determined. Based on first-principles calculations in combination with evolutionary algorithm, we identify a triclinic phase of T a2O5 , which is energetically much more stable than any phases or structural models reported previously. Characterization of the static and dynamical properties of the phase reveals the common features shared with previous metastable phases of T a2O5 . In particular, we show that the d spacing of ˜3.8 Å found in the x-ray diffraction patterns of many previous experimental works is actually the radius of the second Ta-Ta coordination shell as defined by radial distribution functions.
The ground state magnetic moment and susceptibility of a two electron Gaussian quantum dot
Boda, Aalu; Chatterjee, Ashok
2018-04-01
The problem of two interacting electrons moving in a two-dimensional semiconductor quantum dot with Gaussian confinement under the influence of an external magnetic field is studied by using a method of numerical diagonalization of the Hamiltonian matrix with in the effective-mass approximation. The energy spectrum is calculated as a function of the magnetic field. We find the ground state magnetic moment and the magnetic susceptibility show zero temperature diamagnetic peaks due to exchange induced singlet-triplet oscillations. The position and the number of these peaks depend on the size of the quantum dot and also strength of the electro-electron interaction. The theory is applied to a GaAs quantum dot.
Degenerate Ground State in a Mesoscopic YBa2Cu3O
Il'ichev, E.; Grajcar, M.; Hlubina, R.; IJsselsteijn, R. P. J.; Hoenig, H. E.; Meyer, H.-G.; Golubov, A.; Amin, M. H. S.; Zagoskin, A. M.; Omelyanchouk, A. N.
2001-01-01
We have measured the current-phase relationship I (var-phi) of symmetric 45 degree YBa 2 Cu 3 O 7-x grain boundary Josephson junctions. Substantial deviations of the Josephson current from conventional tunnel-junction behavior have been observed: (i) The critical current exhibits, as a function of temperature T , a local minimum at a temperature T * . (ii) At T∼T * , the first harmonic of I(var-phi) changes sign. (iii) For T * , the second harmonic of I(var-phi) is comparable to the first harmonic, and (iv) the ground state of the junction becomes degenerate. The results are in good agreement with a microscopic model of Josephson junctions between d -wave superconductors
Strongly correlated quasi-one-dimensional bands: Ground states, optical absorption, and phonons
Campbell, D.K.; Gammel, J.T.; Loh, E.Y. Jr.
1989-01-01
Using the Lanczos method for exact diagonalization on systems up to 14 sites, combined with a novel ''phase randomization'' technique for extracting more information from these small systems, we investigate several aspects of the one-dimensional Peierls-Hubbard Hamiltonian, in the context of trans-polyacetylene: the dependence of the ground state dimerization on the strength of the electron-electron interactions, including the effects of ''off-diagonal'' Coulomb terms generally ignored in the Hubbard model; the phonon vibrational frequencies and dispersion relations, and the optical absorption properties, including the spectrum of absorptions as a function of photon energy. These three different observables provide considerable insight into the effects of electron-electron interactions on the properties of real materials and thus into the nature of strongly correlated electron systems. 29 refs., 11 figs
Does the ground-state resonance of 10Li overlap neutron threshold
McVoy, K.W.; Van Isacker, P.
1994-01-01
Recent measurements suggest that the ground state of 10 Li is a resonance which may well be wide enough to overlap the (n + 9 Li) threshold. In this context we recall some of the curious properties of resonances located near threshold and entered from a non-decay channel, including their asymmetry and the fact that the peak observed in the cross section occurs at neither the R-matrix nor the S-matrix energy, but rather between the two. Because of these and other complications, it does not seem likely that either the l-value of the resonance or the energy of the corresponding state can accurately be determined form the shape of the resonance peak alone. (authors). 5 refs., 4 figs., 2 tabs
Atomic mass and characteristic constant of nuclear ground state (CENPL.MCC). Pt. 1
Su Zongdi; Ma Lizhen; Zhou Chunmei; Ge Zhigang
1994-01-01
Atomic mass and characteristic constants for nuclear ground states are basic data for nuclear physics, and necessary ones for basic researches, theoretical calculations, as well as many applied researches. The atomic mass of exotic nuclei quite far from the valley stability are also very important for astrophysics researches. The above-requirement is paid attention to in our setting up this file. The recent and as many as possible data (such as the half-lives of the new nuclides 202 Pt, 208 Hg and 185 Hf and the mass excess of 199 Ir, which were produced and distinguished by Chinese scientists) have been collected, and put into the computer-based data file in brief table format. (1 fig.)
Ellis, J. Michael; Altman, Michael D.; Cash, Brandon; Haidle, Andrew M.; Kubiak, Rachel L.; Maddess, Matthew L.; Yan, Youwei; Northrup, Alan B. (Merck)
2016-12-08
Optimization of a series of highly potent and kinome selective carbon-linked carboxamide spleen tyrosine kinase (Syk) inhibitors with favorable drug-like properties is described. A pervasive Ames liability in an analogous nitrogen-linked carboxamide series was obviated by replacement with a carbon-linked moiety. Initial efforts lacked on-target potency, likely due to strain induced between the hinge binding amide and solvent front heterocycle. Consideration of ground state and bound state energetics allowed rapid realization of improved solvent front substituents affording subnanomolar Syk potency and high kinome selectivity. These molecules were also devoid of mutagenicity risk as assessed via the Ames test using the TA97a Salmonella strain.
Analytical model of ground-state lasing phenomenon in broadband semiconductor quantum dot lasers
Korenev, Vladimir V.; Savelyev, Artem V.; Zhukov, Alexey E.; Omelchenko, Alexander V.; Maximov, Mikhail V.
2013-05-01
We introduce an analytical approach to the description of broadband lasing spectra of semiconductor quantum dot lasers emitting via ground-state optical transitions of quantum dots. The explicit analytical expressions describing the shape and the width of lasing spectra as well as their temperature and injection current dependences are obtained in the case of low homogeneous broadening. It is shown that in this case these dependences are determined by only two dimensionless parameters, which are the dispersion of the distribution of QDs over the energy normalized to the temperature and loss-to-maximum gain ratio. The possibility of optimization of laser's active region size and structure by using the intentionally introduced disorder is also carefully considered.
Electron-impact excitation and ionization cross sections for ground state and excited helium atoms
Ralchenko, Yu.; Janev, R.K.; Kato, T.; Fursa, D.V.; Bray, I.; Heer, F.J. de
2008-01-01
Comprehensive and critically assessed cross sections for the electron-impact excitation and ionization of ground state and excited helium atoms are presented. All states (atomic terms) with n≤4 are treated individually, while the states with n≥5 are considered degenerate. For the processes involving transitions to and from n≥5 levels, suitable cross section scaling relations are presented. For a large number of transitions, from both ground and excited states, convergent close coupling calculations were performed to achieve a high accuracy of the data. The evaluated/recommended cross section data are presented by analytic fit functions, which preserve the correct asymptotic behavior of the cross sections. The cross sections are also displayed in graphical form
Ground-state hyperfine splitting for Rb, Cs, Fr, Ba+, and Ra+
Ginges, J. S. M.; Volotka, A. V.; Fritzsche, S.
2017-12-01
We have systematically investigated the ground-state hyperfine structure for alkali-metal atoms 87Rb,133Cs, and 211Fr and alkali-metal-like ions +135Ba and +225Ra, which are of particular interest for parity violation studies. The quantum electrodynamic one-loop radiative corrections have been rigorously evaluated within an extended Furry picture employing core-Hartree and Kohn-Sham atomic potentials. Moreover, the effect of the nuclear magnetization distribution on the hyperfine structure intervals has been studied in detail and its uncertainty has been estimated. Finally, the theoretical description of the hyperfine structure has been completed with full many-body calculations performed in the all-orders correlation potential method.
Lisewski, Andreas Martin; Lichtarge, Olivier
2010-08-01
Recurrent international financial crises inflict significant damage to societies and stress the need for mechanisms or strategies to control risk and tamper market uncertainties. Unfortunately, the complex network of market interactions often confounds rational approaches to optimize financial risks. Here we show that investors can overcome this complexity and globally minimize risk in portfolio models for any given expected return, provided the margin requirement remains below a critical, empirically measurable value. In practice, for markets with centrally regulated margin requirements, a rational stabilization strategy would be keeping margins small enough. This result follows from ground states of the random field spin glass Ising model that can be calculated exactly through convex optimization when relative spin coupling is limited by the norm of the network’s Laplacian matrix. In that regime, this novel approach is robust to noise in empirical data and may be also broadly relevant to complex networks with frustrated interactions that are studied throughout scientific fields.
Application of Stochastic variational method with correlated Ground States to coulombic systems
Usukura, Junko; Suzuki, Yasuyuki [Niigata Univ. (Japan); Varga, K.
1998-07-01
Positronium molecule, Ps{sub 2} has not been found experimentally yet, and it has been believed theoretically that Ps{sub 2} has only one bound state with L = 0. We predicted the existence of new bound state of Ps{sub 2}, which is the excited state with L = 1 and comes from Pauli principle, by Stochastic variational method. There are two decay mode with respect to Ps{sub 2}(P); one is pair annihilation and another is electric dipole (E1) transition to the ground state. While it is difficult to tell {gamma}-ray caused by annihilation of Ps{sub 2} from that of Ps since both of them have same energy, Energy (4.94 eV) of the photon emitted in E1 transition is specific enough to distinguish from other spectra. Then the excited state is one of clues to observe Ps{sub 2}. (author)
Role of entropy in the ground state formation of frustrated systems
Sereni, Julian G.
2018-05-01
The absence of magnetic order in Rare Earth-based frustrated compounds allows to recognize the action of the third law of thermodynamics in the low temperature behavior of those systems. One of the most relevant findings is the appearance of a coincident specific heat Cm / T|T→0 ≈ 7 J /molK2 'plateau' in six Yb systems. This characteristic feature occurs after a systematic modification of the thermal trajectory of their entropies Sm (T) in the range of a few hundred milikelvin degrees. Such behavior is explained by the formation of an entropy-bottleneck imposed by the third law constraint (Sm|T→0 ≥ 0), that drives the system into alternative ground states. Based in these finding, three possible approaches to the Sm|T→0 limit observed in real systems are analyzed in terms of the ∂2Sm / ∂T2 dependencies.