Semi-empirical formula for large pore-size estimation from o-Ps annihilation lifetime

International Nuclear Information System (INIS)

Nguyen Duc Thanh; Tran Quoc Dung; Luu Anh Tuyen; Khuong Thanh Tuan

2007-01-01

The o-Ps annihilation rate in large pore was investigated by the semi-classical approach. The semi-empirical formula that simply correlates between the pore size and the o-Ps lifetime was proposed. The calculated results agree well with experiment in the range from some angstroms to several ten nanometers size of pore. (author)

A semi-empirical concept for the calculation of electron-impact ionization cross sections of neutral and ionized fullerenes

International Nuclear Information System (INIS)

Deutsch, H.; Scheier, P.; Maerk, T.D.; Becker, K.

2002-01-01

A semi-empirical approach to the calculation of cross section functions (absolute value and energy dependence) for the electron-impact ionization of several neutral and ionized fullerenes C 60 n+ (n =0-3) was developed, for which reliable experimental data have been reported. In particular, it is proposed a modification of the simplistic assumption that the ionization cross section of a cluster/fullerene is given as the product of the monomer ionization cross section and a factor m a , where 'm' is the number of monomers in the ensemble and 'a' is a constant. A comparison between these calculations and the available experimental data reveals good agreement for n = 0,103. In the case of ionization of C 60 2+ (n = 2) the calculation lies significantly below the measured cross section which it was interpret as an indication that additional indirect ionization processes are present for this charge state. (nevyjel)

Semi-empirical neutron tool calibration (one and two-group approximation)

International Nuclear Information System (INIS)

Czubek, J.A.

1988-01-01

The physical principles of the new method of calibration of neutron tools for the rock porosity determination are given. A short description of the physics of neutron transport in the matter is presented together with some remarks on the elementary interactions of neutrons with nuclei (cross sections, group cross sections etc.). The definitions of the main integral parameters characterizing the neutron transport in the rock media are given. The three main approaches to the calibration problem: empirical, theoretical and semi-empirical are presented with some more detailed description of the latter one. The new semi-empirical approach is described. The method is based on the definition of the apparent slowing down or migration length for neutrons sensed by the neutron tool situated in the real borehole-rock conditions. To calculate this apparent slowing down or migration lengths the ratio of the proper space moments of the neutron distribution along the borehole axis is used. Theoretical results are given for one- and two-group diffusion approximations in the rock-borehole geometrical conditions when the tool is in the sidewall position. The physical and chemical parameters are given for the calibration blocks of the Logging Company in Zielona Gora. Using these data the neutron parameters of the calibration blocks have been calculated. An example, how to determine the calibration curve for the dual detector tool applying this new method and using the neutron parameters mentioned above together with the measurements performed in the calibration blocks, is given. The most important advantage of the new semi-empirical method of calibration is the possibility of setting on the unique calibration curve all experimental calibration data obtained for a given neutron tool for different porosities, lithologies and borehole diameters. 52 refs., 21 figs., 21 tabs. (author)

Data mining of Ti-Al semi-empirical parameters for developing reduced order models

Energy Technology Data Exchange (ETDEWEB)

Broderick, Scott R [Department of Materials Science and Engineering and Institute for Combinatorial Discovery, Iowa State University, Ames, IA 50011 (United States); Aourag, Hafid [Department of Physics, University Abou Bakr Belkaid, Tlemcen 13000 (Algeria); Rajan, Krishna [Department of Materials Science and Engineering and Institute for Combinatorial Discovery, Iowa State University, Ames, IA 50011 (United States)

2011-05-15

A focus of materials design is determining the minimum amount of information necessary to fully describe a system, thus reducing the number of empirical results required and simplifying the data analysis. Screening descriptors calculated through a semi-empirical model, we demonstrate how an informatics-based analysis can be used to address this issue with no prior assumptions. We have developed a unique approach for identifying the minimum number of descriptors necessary to capture all the information of a system. Using Ti-Al alloys of varying compositions and crystal chemistries as the test bed, 5 of the 21 original descriptors from electronic structure calculations are found to capture all the information from the calculation, thereby reducing the structure-chemistry-property search space. Additionally, by combining electronic structure calculations with data mining, we classify the systems by chemistries and structures, based on the electronic structure inputs, and thereby rank the impact of change in chemistry and crystal structure on the electronic structure. -- Research Highlights: {yields} We developed an informatics-based methodology to minimize the necessary information. {yields} We applied this methodology to descriptors from semi-empirical calculations. {yields} We developed a validation approach for maintaining information from screening. {yields} We classified intermetallics and identified patterns of composition and structure.

Data mining of Ti-Al semi-empirical parameters for developing reduced order models

International Nuclear Information System (INIS)

Broderick, Scott R.; Aourag, Hafid; Rajan, Krishna

2011-01-01

A focus of materials design is determining the minimum amount of information necessary to fully describe a system, thus reducing the number of empirical results required and simplifying the data analysis. Screening descriptors calculated through a semi-empirical model, we demonstrate how an informatics-based analysis can be used to address this issue with no prior assumptions. We have developed a unique approach for identifying the minimum number of descriptors necessary to capture all the information of a system. Using Ti-Al alloys of varying compositions and crystal chemistries as the test bed, 5 of the 21 original descriptors from electronic structure calculations are found to capture all the information from the calculation, thereby reducing the structure-chemistry-property search space. Additionally, by combining electronic structure calculations with data mining, we classify the systems by chemistries and structures, based on the electronic structure inputs, and thereby rank the impact of change in chemistry and crystal structure on the electronic structure. -- Research Highlights: → We developed an informatics-based methodology to minimize the necessary information. → We applied this methodology to descriptors from semi-empirical calculations. → We developed a validation approach for maintaining information from screening. → We classified intermetallics and identified patterns of composition and structure.

The semi-empirical low-level background statistics

International Nuclear Information System (INIS)

Tran Manh Toan; Nguyen Trieu Tu

1992-01-01

A semi-empirical low-level background statistics was proposed. The one can be applied to evaluated the sensitivity of low background systems, and to analyse the statistical error, the 'Rejection' and 'Accordance' criteria for processing of low-level experimental data. (author). 5 refs, 1 figs

Critical mass calculations for 241Am, 242mAm and 243Am

International Nuclear Information System (INIS)

Dias, Hemanth; Tancock, Nigel; Clayton, Angela

2003-01-01

Criticality mass calculations are reported for 241 Am, 242m Am and 243 Am using the MONK and MCNP computer codes with the UKNDL, JEF-2.2, ENDF/B-VI and JENDL-3.2 nuclear data libraries. Results are reported for spheres of americium metal and dioxide in bare, water reflected and steel reflected systems. Comparison of results led to the identification of a serious inconsistency in the 241 Am ENDF/B-VI DICE library used by MONK - this demonstrates the importance of using different codes to verify critical mass calculations. The 241 Am critical mass estimates obtained using UKNDL and ENDF/B-VI show good agreement with experimentally inferred data, whilst both JEF-2.2 and JENDL-3.2 produce higher estimates of critical mass. The computed critical mass estimates for 242m Am obtained using ENDF/B-VI are lower than the results produced using the other nuclear data libraries - the ENDF/B-VI fission cross-section for 242m Am is significantly higher than the other evaluations in the fast region and is not supported by recent experimental data. There is wide variation in the computed 243 Am critical mass estimates suggesting that there is still considerable uncertainty in the 243 Am nuclear data. (author)

Investigation of naproxen drug using mass spectrometry, thermal analyses and semi-empirical molecular orbital calculation

Directory of Open Access Journals (Sweden)

M.A. Zayed

2017-03-01

Full Text Available Naproxen (C14H14O3 is a non-steroidal anti-inflammatory drug (NSAID. It is important to investigate its structure to know the active groups and weak bonds responsible for medical activity. In the present study, naproxen was investigated by mass spectrometry (MS, thermal analysis (TA measurements (TG/DTG and DTA and confirmed by semi empirical molecular orbital (MO calculation, using PM3 procedure. These calculations included, bond length, bond order, bond strain, partial charge distribution, ionization energy and heat of formation (ΔHf. The mass spectra and thermal analysis fragmentation pathways were proposed and compared to select the most suitable scheme representing the correct fragmentation pathway of the drug in both techniques. The PM3 procedure reveals that the primary cleavage site of the charged molecule is the rupture of the COOH group (lowest bond order and high strain which followed by CH3 loss of the methoxy group. Thermal analysis of the neutral drug reveals a high response to the temperature variation with very fast rate. It decomposed in several sequential steps in the temperature range 80–400 °C. These mass losses appear as two endothermic and one exothermic peaks which required energy values of 255.42, 10.67 and 371.49 J g−1 respectively. The initial thermal ruptures are similar to that obtained by mass spectral fragmentation (COOH rupture. It was followed by the loss of the methyl group and finally by ethylene loss. Therefore, comparison between MS and TA helps in selection of the proper pathway representing its fragmentation. This comparison is successfully confirmed by MO-calculation.

Verification of supersonic and hypersonic semi-empirical predictions using CFD

International Nuclear Information System (INIS)

McIlwain, S.; Khalid, M.

2004-01-01

CFD was used to verify the accuracy of the axial force, normal force, and pitching moment predictions of two semi-empirical codes. This analysis considered the flow around the forebody of four different aerodynamic shapes. These included geometries with equal-volume straight or tapered bodies, with either standard or double-angle nose cones. The flow was tested at freestream Mach numbers of M = 1.5, 4.0, and 7.0. The CFD results gave the expected flow pressure contours for each geometry. The geometries with straight bodies produced larger axial forces, smaller normal forces, and larger pitching moments compared to the geometries with tapered bodies. The double-angle nose cones introduced a shock into the flow, but affected the straight-body geometries more than the tapered-body geometries. Both semi-empirical codes predicted axial forces that were consistent with the CFD data. The agreement between the normal forces and pitching moments was not as good, particularly for the straight-body geometries. But even though the semi-empirical results were not exactly the same as the CFD data, the semi-empirical codes provided rough estimates of the aerodynamic parameters in a fraction of the time required to perform a CFD analysis. (author)

Predicting acid dew point with a semi-empirical model

International Nuclear Information System (INIS)

Xiang, Baixiang; Tang, Bin; Wu, Yuxin; Yang, Hairui; Zhang, Man; Lu, Junfu

2016-01-01

Highlights: • The previous semi-empirical models are systematically studied. • An improved thermodynamic correlation is derived. • A semi-empirical prediction model is proposed. • The proposed semi-empirical model is validated. - Abstract: Decreasing the temperature of exhaust flue gas in boilers is one of the most effective ways to further improve the thermal efficiency, electrostatic precipitator efficiency and to decrease the water consumption of desulfurization tower, while, when this temperature is below the acid dew point, the fouling and corrosion will occur on the heating surfaces in the second pass of boilers. So, the knowledge on accurately predicting the acid dew point is essential. By investigating the previous models on acid dew point prediction, an improved thermodynamic correlation formula between the acid dew point and its influencing factors is derived first. And then, a semi-empirical prediction model is proposed, which is validated with the data both in field test and experiment, and comparing with the previous models.

Am/Cm Vitrification Process: Vitrification Material Balance Calculations

International Nuclear Information System (INIS)

Smith, F.G.

2000-01-01

This report documents material balance calculations for the Americium/Curium vitrification process and describes the basis used to make the calculations. The material balance calculations reported here start with the solution produced by the Am/Cm pretreatment process as described in ``Material Balance Calculations for Am/Cm Pretreatment Process (U)'', SRT-AMC-99-0178 [1]. Following pretreatment, small batches of the product will be further treated with an additional oxalic acid precipitation and washing. The precipitate from each batch will then be charged to the Am/Cm melter with glass cullet and vitrified to produce the final product. The material balance calculations in this report are designed to provide projected compositions of the melter glass and off-gas streams. Except for decanted supernate collected from precipitation and precipitate washing, the flowsheet neglects side streams such as acid washes of empty tanks that would go directly to waste. Complete listings of the results of the material balance calculations are provided in the Appendices to this report

Semi-empirical Determination of Detection Efficiency for Voluminous Source by Effective Solid Angle Method

Energy Technology Data Exchange (ETDEWEB)

Kang, M. Y.; Kim, J. H.; Choi, H. D. [Seoul National Univ., Seoul (Korea, Republic of); Sun, G. M. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2014-05-15

In the field of γ-ray measurements, the determination of full energy (FE) absorption peak efficiency for a voluminous sample is difficult, because the preparation of the certified radiation source with the same chemical composition and geometry for the original voluminous sample is not easy. In order to solve this inconvenience, simulation or semi-empirical methods are preferred in many cases. Effective Solid Angle (ESA) Code which includes semi-empirical approach has been developed by the Applied Nuclear Physics Group in Seoul National University. In this study, we validated ESA code by using Marinelli type voluminous KRISS (Korea Research Institute of Standards and Science) CRM (Certified Reference Materials) sources and IAEA standard γ-ray point sources. And semi-empirically determined efficiency curve for voluminous source by using the ESA code is compared with the experimental value. We calculated the efficiency curve of voluminous source from the measured efficiency of standard point source by using the ESA code. We will carry out the ESA code validation by measurement of various CRM volume sources with detector of different efficiency.

Semi-empirical corrosion model for Zircaloy-4 cladding

International Nuclear Information System (INIS)

Nadeem Elahi, Waseem; Atif Rana, Muhammad

2015-01-01

The Zircaloy-4 cladding tube in Pressurize Water Reactors (PWRs) bears corrosion due to fast neutron flux, coolant temperature, and water chemistry. The thickness of Zircaloy-4 cladding tube may be decreased due to the increase in corrosion penetration which may affect the integrity of the fuel rod. The tin content and inter-metallic particles sizes has been found significantly in the magnitude of oxide thickness. In present study we have developed a Semiempirical corrosion model by modifying the Arrhenius equation for corrosion as a function of acceleration factor for tin content and accumulative annealing. This developed model has been incorporated into fuel performance computer code. The cladding oxide thickness data obtained from the Semi-empirical corrosion model has been compared with the experimental results i.e., numerous cases of measured cladding oxide thickness from UO 2 fuel rods, irradiated in various PWRs. The results of the both studies lie within the error band of 20μm, which confirms the validity of the developed Semi-empirical corrosion model. Key words: Corrosion, Zircaloy-4, tin content, accumulative annealing factor, Semi-empirical, PWR. (author)

A semi-empirical molecular orbital model of silica, application to radiation compaction

International Nuclear Information System (INIS)

Tasker, P.W.

1978-11-01

Semi-empirical molecular-orbital theory is used to calculate the bonding in a cluster of two SiO 4 tetrahedra, with the outer bonds saturated with pseudo-hydrogen atoms. The basic properties of the cluster, bond energies and band gap are calculated using a very simple parameterisation scheme. The resulting cluster is used to study the rebonding that occurs when an oxygen vacancy is created. It is suggested that a vacancy model is capable of producing the observed differences between quartz and vitreous silica, and the calculations show that the compaction effect observed in the glass is of a magnitude compatible with the relaxations around the vacancy. More detailed lattice models will be needed to examine this mechanism further. (author)

A semi-empirical formula on the pre-neutron-emission fragment mass distribution in nuclear fission

International Nuclear Information System (INIS)

Wang Fucheng; Hu Jimin

1988-03-01

A 5-Gauss semi-empirical formula on the pre-neutron-emission fragment mass distribution is given. The absolute standard deviation and maximum departure between calculated values and experimental data for (n,f) and (n,n'f) fission reactions from 232 Th to 245 Cm are approximately 0.4% and 0.8%, respectively. The error will get bigger if the formula is used at higher excitation energies

Imidazole derivatives as angiotensin II AT1 receptor blockers: Benchmarks, drug-like calculations and quantitative structure-activity relationships modeling

Science.gov (United States)

Alloui, Mebarka; Belaidi, Salah; Othmani, Hasna; Jaidane, Nejm-Eddine; Hochlaf, Majdi

2018-03-01

We performed benchmark studies on the molecular geometry, electron properties and vibrational analysis of imidazole using semi-empirical, density functional theory and post Hartree-Fock methods. These studies validated the use of AM1 for the treatment of larger systems. Then, we treated the structural, physical and chemical relationships for a series of imidazole derivatives acting as angiotensin II AT1 receptor blockers using AM1. QSAR studies were done for these imidazole derivatives using a combination of various physicochemical descriptors. A multiple linear regression procedure was used to design the relationships between molecular descriptor and the activity of imidazole derivatives. Results validate the derived QSAR model.

Quantum chemical and thermodynamic calculations of fulvic and humic copper complexes in reactions of malachite and azurite formation

International Nuclear Information System (INIS)

Fomin, Vitaliy N.; Gogol, Daniil B.; Rozhkovoy, Ivan E.; Ponomarev, Dmitriy L.

2017-01-01

This article provides a thermodynamic evaluation of the reactions of humic and fulvic acids in the process of malachite and azurite mineralogenesis. Semi-empirical methods AM/1, MNDO, PM3, PM5, PM6 and PM7 were used to compute the heat of formation, enthalpy and entropy for thermodynamic calculations of the reactions performed on the basis of Hess's law. It is shown that methods PM6 and PM7 in the MOPAC software package provide good compliance with experimental and calculated heats of formation for copper complexes and alkaline earth metal complexes with organic acids. It is found that the malachite and azurite formation processes involving humus complexing substances are thermodynamically possible. - Highlights: • Copper and alkali-earth metal complexes with humic and fulvic acids are considered. • Quantum chemical calculation of thermodynamics for the structures was performed. • Semi-empirical methods PM6 and PM7 provide best correlation for the properties. • Parameters of basic copper carbonate formation reactions were obtained by Hess's law. • Processes of malachite and azurite formation from humus complexes are possible.

Semi-empirical formulas for sputtering yield

International Nuclear Information System (INIS)

Yamamura, Yasumichi

1994-01-01

When charged particles, electrons, light and so on are irradiated on solid surfaces, the materials are lost from the surfaces, and this phenomenon is called sputtering. In order to understand sputtering phenomenon, the bond energy of atoms on surfaces, the energy given to the vicinity of surfaces and the process of converting the given energy to the energy for releasing atoms must be known. The theories of sputtering and the semi-empirical formulas for evaluating the dependence of sputtering yield on incident energy are explained. The mechanisms of sputtering are that due to collision cascade in the case of heavy ion incidence and that due to surface atom recoil in the case of light ion incidence. The formulas for the sputtering yield of low energy heavy ion sputtering, high energy light ion sputtering and the general case between these extreme cases, and the Matsunami formula are shown. At the stage of the publication of Atomic Data and Nuclear Data Tables in 1984, the data up to 1983 were collected, and about 30 papers published thereafter were added. The experimental data for low Z materials, for example Be, B and C and light ion sputtering data were reported. The combination of ions and target atoms in the collected sputtering data is shown. The new semi-empirical formula by slightly adjusting the Matsunami formula was decided. (K.I.)

A semi-empirical two phase model for rocks

International Nuclear Information System (INIS)

Fogel, M.B.

1993-01-01

This article presents data from an experiment simulating a spherically symmetric tamped nuclear explosion. A semi-empirical two-phase model of the measured response in tuff is presented. A comparison is made of the computed peak stress and velocity versus scaled range and that measured on several recent tuff events

Modelling of proton exchange membrane fuel cell performance based on semi-empirical equations

Energy Technology Data Exchange (ETDEWEB)

Al-Baghdadi, Maher A.R. Sadiq [Babylon Univ., Dept. of Mechanical Engineering, Babylon (Iraq)

2005-08-01

Using semi-empirical equations for modeling a proton exchange membrane fuel cell is proposed for providing a tool for the design and analysis of fuel cell total systems. The focus of this study is to derive an empirical model including process variations to estimate the performance of fuel cell without extensive calculations. The model take into account not only the current density but also the process variations, such as the gas pressure, temperature, humidity, and utilization to cover operating processes, which are important factors in determining the real performance of fuel cell. The modelling results are compared well with known experimental results. The comparison shows good agreements between the modeling results and the experimental data. The model can be used to investigate the influence of process variables for design optimization of fuel cells, stacks, and complete fuel cell power system. (Author)

A semi empirical formula for the angular differential number albedo of low-energy photons

Directory of Open Access Journals (Sweden)

Marković Srpko

2005-01-01

Full Text Available Low-energy photon reflection from water, aluminum, and iron is simulated by the MCNP code and results are com pared with similar Monte Carlo calculations. For the energy range from 60 to 150 keV and for the normal incidence of initial photons, a universal shape of the normalized angular differential number albedo is observed and after that fitted by the curve fit ting procedure in form of a second order polynomial over the polar angle. Finally, a one-parameter formula for the angular differential number albedo is developed and verified for water through the comparison of results with the semi empirical formulae and Monte Carlo calculations of other authors.

Assessment of semi-empirical potentials for the U-Si system

Energy Technology Data Exchange (ETDEWEB)

Baskes, Michael I. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Andersson, Anders David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2016-02-03

Accident tolerant fuels (ATF) are being developed in response to the Fukushima Daiichi accident in Japan. One of the options being pursued is U-Si fuels, such as the U₃Si₂ and U₃Si₅ compounds, which benefit from high thermal conductivity (metallic) compared to the UO2 fuel (semi-conductor) used in current Light Water Reactors (LWRs). The U-Si fuels also have higher fissile density. In order to perform meaningful engineering scale nuclear fuel performance simulations, the material properties of the fuel, including the response to irradiation environments, must be known. Unfortunately, the data available for U-Si fuels are rather limited, in particular for the temperature range where LWRs would operate. The ATF HIP is using multi-scale modeling and simulations to address this knowledge gap. Even though Density Functional Theory (DFT) calculations can provide useful answers to a subset of problems, they are computationally too costly for many others, including properties governing microstructure evolution and irradiation effects. For the latter, semi-empirical potentials are typically used. Unfortunately, there is currently no potential for the U-Si system. In this brief report we present initial results from the development of a U-Si semi-empirical potential based on the Modified Embedded Atom Method (MEAM). The potential should reproduce relevant parts of the U-Si phase diagram as well as defect properties important in irradiation environments. This work also serves as an assessment of the general challenges associated with the U-Si system, which will be valuable for the efforts to develop a U-Si Tersoff potential undertaken by Idaho National Laboratory (also part of the ATF HIP). Going forward the main potential development activity will reside at INL and the work presented here is meant to provide input data and guidelines for that activity. The main focus of our work is on the U₃Si₂ and U3Si₅

Rock models at Zielona Gora, Poland applied to the semi-empirical neutron tool calibration

International Nuclear Information System (INIS)

Czubek, J.A.; Ossowski, A.; Zorski, T.; Massalski, T.

1995-01-01

The semi-empirical calibration method applied to the neutron porosity tool is presented in this paper. It was used with the ODSN-102 tool of 70 mm diameter and equipped with an Am-Be neutron source at the calibration facility of Zielona Gora, Poland, inside natural and artificial rocks: four sandstone, four limestone and one dolomite block with borehole diameters of 143 and 216 mm, and three artificial ceramic blocks with borehole diameters of 90 and 180 mm. All blocks were saturated with fresh water, and fresh water was also inside all boreholes. In five blocks mineralized water (200,000 ppm NaCl) was introduced inside the boreholes. All neutron characteristics of the calibration blocks are given in this paper. The semi-empirical method of calibration correlates the tool readings observed experimentally with the general neutron parameter (GNP). This results in a general calibration curve, where the tool readings (TR) vs GNP are situated at one curve irrespective of their origin, i.e. of the formation lithology, borehole diameter, tool stand-off, brine salinity, etc. The n and m power coefficients are obtained experimentally during the calibration procedure. The apparent neutron parameters are defined as those sensed by a neutron tool situated inside the borehole and in real environmental conditions. When they are known, the GNP parameter can be computed analytically for the whole range of porosity at any kind of borehole diameter, formation lithology (including variable rock matrix absorption cross-section and density), borehole and formation salinity, tool stand-off and drilling fluid physical parameters. By this approach all porosity corrections with respect to the standard (e.g. limestone) calibration curve can be generated. (author)

Evaluation of neutron nuclear data for 243Am

International Nuclear Information System (INIS)

Igarasi, Sin-iti; Nakagawa, Tsuneo

1977-06-01

Evaluation of neutron nuclear data for 243 Am was performed below 16 MeV. The energy region above 250 eV was separated from the lower region where the resonance parameters were given. Evaluation was made to select suitable resonance parameters, and thermal values of the capture and fission cross sections were obtained with the adopted resonance parameters. An average fission width was assumed to bridge the cross sections at 0.0253 eV and above 250 eV. Using a semi-empirical formula, the fission cross section was reproduced above 250 eV. Optical and statistical model calculations were made in order to obtain the total, capture, inelastic and elastic scattering, and (n,2n) reaction cross sections. (auth.)

Semi-empirical model for retrieval of soil moisture using RISAT-1 C-Band SAR data over a sub-tropical semi-arid area of Rewari district, Haryana (India)

Science.gov (United States)

Rawat, Kishan Singh; Sehgal, Vinay Kumar; Pradhan, Sanatan; Ray, Shibendu S.

2018-03-01

We have estimated soil moisture (SM) by using circular horizontal polarization backscattering coefficient (σ o_{RH}), differences of circular vertical and horizontal σ o (σ o_{RV} {-} σ o_{RH}) from FRS-1 data of Radar Imaging Satellite (RISAT-1) and surface roughness in terms of RMS height ({RMS}_{height}). We examined the performance of FRS-1 in retrieving SM under wheat crop at tillering stage. Results revealed that it is possible to develop a good semi-empirical model (SEM) to estimate SM of the upper soil layer using RISAT-1 SAR data rather than using existing empirical model based on only single parameter, i.e., σ o. Near surface SM measurements were related to σ o_{RH}, σ o_{RV} {-} σ o_{RH} derived using 5.35 GHz (C-band) image of RISAT-1 and {RMS}_{height}. The roughness component derived in terms of {RMS}_{height} showed a good positive correlation with σ o_{RV} {-} σ o_{RH} (R2 = 0.65). By considering all the major influencing factors (σ o_{RH}, σ o_{RV} {-} σ o_{RH}, and {RMS}_{height}), an SEM was developed where SM (volumetric) predicted values depend on σ o_{RH}, σ o_{RV} {-} σ o_{RH}, and {RMS}_{height}. This SEM showed R2 of 0.87 and adjusted R2 of 0.85, multiple R=0.94 and with standard error of 0.05 at 95% confidence level. Validation of the SM derived from semi-empirical model with observed measurement ({SM}_{Observed}) showed root mean square error (RMSE) = 0.06, relative-RMSE (R-RMSE) = 0.18, mean absolute error (MAE) = 0.04, normalized RMSE (NRMSE) = 0.17, Nash-Sutcliffe efficiency (NSE) = 0.91 ({≈ } 1), index of agreement (d) = 1, coefficient of determination (R2) = 0.87, mean bias error (MBE) = 0.04, standard error of estimate (SEE) = 0.10, volume error (VE) = 0.15, variance of the distribution of differences ({S}d2) = 0.004. The developed SEM showed better performance in estimating SM than Topp empirical model which is based only on σ o. By using the developed SEM, top soil SM can be estimated with low mean absolute

Calculation of Critical Temperatures by Empirical Formulae

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Trzaska J.

2016-06-01

Full Text Available The paper presents formulas used to calculate critical temperatures of structural steels. Equations that allow calculating temperatures Ac1, Ac3, Ms and Bs were elaborated based on the chemical composition of steel. To elaborate the equations the multiple regression method was used. Particular attention was paid to the collection of experimental data which was required to calculate regression coefficients, including preparation of data for calculation. The empirical data set included more than 500 chemical compositions of structural steel and has been prepared based on information available in literature on the subject.

Estimation of Aboveground Biomass in Alpine Forests: A Semi-Empirical Approach Considering Canopy Transparency Derived from Airborne LiDAR Data

Directory of Open Access Journals (Sweden)

Martin Rutzinger

2010-12-01

Full Text Available In this study, a semi-empirical model that was originally developed for stem volume estimation is used for aboveground biomass (AGB estimation of a spruce dominated alpine forest. The reference AGB of the available sample plots is calculated from forest inventory data by means of biomass expansion factors. Furthermore, the semi-empirical model is extended by three different canopy transparency parameters derived from airborne LiDAR data. These parameters have not been considered for stem volume estimation until now and are introduced in order to investigate the behavior of the model concerning AGB estimation. The developed additional input parameters are based on the assumption that transparency of vegetation can be measured by determining the penetration of the laser beams through the canopy. These parameters are calculated for every single point within the 3D point cloud in order to consider the varying properties of the vegetation in an appropriate way. Exploratory Data Analysis (EDA is performed to evaluate the influence of the additional LiDAR derived canopy transparency parameters for AGB estimation. The study is carried out in a 560 km2 alpine area in Austria, where reference forest inventory data and LiDAR data are available. The investigations show that the introduction of the canopy transparency parameters does not change the results significantly according to R2 (R2 = 0.70 to R2 = 0.71 in comparison to the results derived from, the semi-empirical model, which was originally developed for stem volume estimation.

Relationships between moment magnitude and fault parameters: theoretical and semi-empirical relationships

Science.gov (United States)

Wang, Haiyun; Tao, Xiaxin

2003-12-01

Fault parameters are important in earthquake hazard analysis. In this paper, theoretical relationships between moment magnitude and fault parameters including subsurface rupture length, downdip rupture width, rupture area, and average slip over the fault surface are deduced based on seismological theory. These theoretical relationships are further simplified by applying similarity conditions and an unique form is established. Then, combining the simplified theoretical relationships between moment magnitude and fault parameters with seismic source data selected in this study, a practical semi-empirical relationship is established. The seismic source data selected is also to used to derive empirical relationships between moment magnitude and fault parameters by the ordinary least square regression method. Comparisons between semi-empirical relationships and empirical relationships show that the former depict distribution trends of data better than the latter. It is also observed that downdip rupture widths of strike slip faults are saturated when moment magnitude is more than 7.0, but downdip rupture widths of dip slip faults are not saturated in the moment magnitude ranges of this study.

Semi-empirical evaluation studies on PCMI for the Fugen fuel rod

International Nuclear Information System (INIS)

Domoto, Kazushige; Kaneko, Mitsunobu; Takeuchi, Kiyoshi.

1980-03-01

Fugen, 165 MWe prototype of a heavy water moderated boiling water cooled reactor, has been well operated since March 1979. In order to establish PCIOMR for Fugen fuels semi-empirical evaluation code to analyze PCMI during power transient of the fuel rod has been developed. In this paper, followings are described 1) general scope of the development work 2) description of the modelling 3) some results of analysis on out pile and in pile tests. (author)

A simple semi-empirical approximation for bond energy

International Nuclear Information System (INIS)

Jorge, F.E.; Giambiagi, M.; Giambiagi, M.S. de.

1985-01-01

A simple semi-empirical expression for bond energy, related with a generalized bond index, is proposed and applied within the IEH framework. The correlation with experimental data is good for the intermolecular bond energy of base pairs of nucleic acids and other hydrogen bonded systems. The intramolecular bond energies for a sample of molecules containing typical bonds and for hydrides are discussed. The results are compared with those obtained by other methods. (Author) [pt

A semi-mechanistic approach to calculate the probability of fuel defects

International Nuclear Information System (INIS)

Tayal, M.; Millen, E.; Sejnoha, R.

1992-10-01

In this paper the authors describe the status of a semi-mechanistic approach to the calculation of the probability of fuel defects. This approach expresses the defect probability in terms of fundamental parameters such as local stresses, local strains, and fission product concentration. The calculations of defect probability continue to reflect the influences of the conventional parameters like power ramp, burnup and CANLUB. In addition, the new approach provides a mechanism to account for the impacts of additional factors involving detailed fuel design and reactor operation, for example pellet density, pellet shape and size, sheath diameter and thickness, pellet/sheath clearance, and coolant temperature and pressure. The approach has been validated against a previous empirical correlation. AN illustrative example shows how the defect thresholds are influenced by changes in the internal design of the element and in the coolant pressure. (Author) (7 figs., tab., 12 refs.)

Semi-empirical modelling of radiation exposure of humans to naturally occurring radioactive materials in a goldmine in Ghana

International Nuclear Information System (INIS)

Darko, E. O.; Tetteh, G.K.; Akaho, E.H.K.

2005-01-01

A semi-empirical analytical model has been developed and used to assess the radiation doses to workers in a gold mine in Ghana. The gamma dose rates from naturally occurring radioactive materials (uranium-thorium series, potassium-40 and radon concentrations) were related to the annual effective doses for surface and underground mining operations. The calculated effective doses were verified by comparison with field measurements and correlation ratios of 0.94 and 0.93 were obtained, respectively, between calculated and measured data of surface and underground mining. The results agreed with the approved international levels for normal radiation exposure in the mining environment. (au)

A semi-empirical model for predicting crown diameter of cedrela ...

African Journals Online (AJOL)

A semi-empirical model relating age and breast height has been developed to predict individual tree crown diameter for Cedrela odorata (L) plantation in the moist evergreen forest zones of Ghana. The model was based on field records of 269 trees, and could determine the crown cover dynamics, forecast time of canopy ...

A semi-empirical formula for total cross sections of electron scattering from diatomic molecules

International Nuclear Information System (INIS)

Liu Yufang; Sun Jinfeng; Henan Normal Univ., Xinxiang

1996-01-01

A fitting formula based on the Born approximation is used to fit the total cross sections for electron scattering by diatomic molecules (CO, N 2 , NO, O 2 and HCl) in the intermediate- and high-energy range. By analyzing the fitted parameters and the total cross sections, we found that the internuclear distance of the constituent atoms plays an important role in the e-diatomic molecule collision process. Thus a new semi-empirical formula has been obtained. There is no free parameter in the formula, and the dependence of the total cross sections on the internuclear distance has been reflected clearly. The total cross sections for electron scattering by CO, N 2 , NO, O 2 and HCl have been calculated over an incident energy range of 10-4000 eV. The results agree well with other available experimental and calculation data. (orig.)

Semi-Empirical Predictions on the Structure and Properties of ent-Kaurenoic Acid and Derivatives

Directory of Open Access Journals (Sweden)

Jose Isagani B. Janairo

2011-01-01

Full Text Available The physicochemical properties of ent- kaurenoic acid model derivatives, which possibly influence its therapeutic application, were calculated. Results revealed that the molecule possess favourable attributes which renders it possible to be considered as a drug lead only that its very hydrophobic nature can result to poor bioavailabilty, low absorption and poor systemic circulation. In silico simulations revealed that this setback can be overcome by introduction of hydroxyl group to the tertiary carbon of ent-kaurenoic acid employing m-CPBA catalyzed hydroxylation, thus, unleashing its full drug potency. Moreover, molecular similarity analyses derived from semi-empirical calculations between ent-kaurenoic acid and a set of kaurane diterpenoids showed differences in hydrophobic complementarity, size and electronic properties despite possessing nearly identical molecular frameworks, thus, arriving in a generalization for their observed mechanistic differences on acting on different targets.

Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations

International Nuclear Information System (INIS)

Willaime, F.; Fu, C.C.; Marinica, M.C.; Dalla Torre, J.

2005-01-01

The stability and mobility of self-interstitials and small interstitial clusters, I n , in α-Fe is investigated by means of calculations performed in the framework of the density functional theory using the SIESTA code. The mono-, di- and tri-interstitials are shown to be made of (parallel) dumbbells and to migrate by nearest-neighbor translation-rotation jumps, according to Johnson's mechanism. The orientation of the dumbbells becomes energetically more favourable for I 5 and larger clusters. The performance of a semi-empirical potential recently developed for Fe, including ab initio self-interstitial data in the fitted properties, is evaluated over the present results. The superiority over previous semi-empirical potentials is confirmed. Finally the impact of the present results on the formation mechanism of loops, observed experimentally in α-Fe is discussed

Calculating the dielectric anisotropy of nematic liquid crystals: a reinvestigation of the Maier–Meier theory

International Nuclear Information System (INIS)

Ran, Zhang; Jun, He; Zeng-Hui, Peng; Li, Xuan

2009-01-01

This paper investigates the average dielectric permittivity (ε-bar ) in the Maier–Meier theory for calculating the dielectric anisotropy (Δε) of nematic liquid crystals. For the reason that ε-bar of nematics has the same expression as the dielectric permittivity of the isotropic state, the Onsager equation for isotropic dielectric was used to calculate it. The computed ε-bar shows reasonable agreement with the results of the numerical methods used in the literature. Molecular parameters, such as the polarizability and its anisotropy, the dipole moment and its angle with the molecular long axis, were taken from semi-empirical quantum chemistry (MOCPAC/AM1) modeling. The calculated values of Δε according to the Maier–Meier equation are in good agreement with the experimental results for the investigated compounds having different core structures and polar substituents. (condensed matter: structure, thermal and mechanical properties)

Holocene sea level, a semi-empirical contemplation

Science.gov (United States)

Bittermann, K.; Kemp, A.; Vermeer, M.; Rahmstorf, S.

2017-12-01

Holocene eustatic sea level from approximately -10,000-1800 CE was characterized by an increase of about 60m, with the rate progressively slowing down until sea level almost stabilizes between 500-1800 CE. Global and northern-hemisphere temperatures rose from the last glacial termination until the `Holocene Optimum'. From ­­there, up to the start of the recent anthropogenic rise, they almost steadily decline. How are the sea-level and temperature evolutions linked? We investigate this with semi-empirical sea-level models. We found that, due to the nature of Milankovitch forcing, northern-hemisphere temperature (we used the Greenland temperature by Vinther et al., 2009) is a better model driver than global mean temperature because the evolving mass of northern-hemisphere land ice was the dominant cause of Holocene global sea-level trends. The adjustment timescale for this contribution is 1200 years (900-1500 years; 90% confidence interval). To fit the observed sea-level history, the model requires a small additional constant rate (Bittermann 2016). This rate turns out to be of the same order of magnitude as reconstructions of Antarctic sea-level contributions (Briggs et al. 2014, Golledge et al. 2014). In reality this contribution is unlikely to be constant but rather has a dominant timescale that is large compared to the time considered. We thus propose that Holocene sea level can be described by a linear combination of a temperature driven rate, which becomes negative in the late Holocene (as Northern Hemisphere ice masses are diminished), and a positive, approximately constant term (possibly from Antarctica), which starts to dominate from the middle of the Holocene until the start of industrialization. Bibliography: Bittermann, K. 2016. Semi-empirical sea-level modelling. PhD Thesis University of Potsdam. Briggs, R.D., et al. 2014. A data-constrained large ensemble analysis of Antarctic evolution since the Eemian. Quaternary science reviews, 103, 91

Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells.

Science.gov (United States)

Tortorella, Sara; Talamo, Maurizio Mastropasqua; Cardone, Antonio; Pastore, Mariachiara; De Angelis, Filippo

2016-02-24

A systematic computational investigation on the optical properties of a group of novel benzofulvene derivatives (Martinelli 2014 Org. Lett. 16 3424-7), proposed as possible donor materials in small molecule organic photovoltaic (smOPV) devices, is presented. A benchmark evaluation against experimental results on the accuracy of different exchange and correlation functionals and semi-empirical methods in predicting both reliable ground state equilibrium geometries and electronic absorption spectra is carried out. The benchmark of the geometry optimization level indicated that the best agreement with x-ray data is achieved by using the B3LYP functional. Concerning the optical gap prediction, we found that, among the employed functionals, MPW1K provides the most accurate excitation energies over the entire set of benzofulvenes. Similarly reliable results were also obtained for range-separated hybrid functionals (CAM-B3LYP and wB97XD) and for global hybrid methods incorporating a large amount of non-local exchange (M06-2X and M06-HF). Density functional theory (DFT) hybrids with a moderate (about 20-30%) extent of Hartree-Fock exchange (HFexc) (PBE0, B3LYP and M06) were also found to deliver HOMO-LUMO energy gaps which compare well with the experimental absorption maxima, thus representing a valuable alternative for a prompt and predictive estimation of the optical gap. The possibility of using completely semi-empirical approaches (AM1/ZINDO) is also discussed.

Benchmarking DFT and semi-empirical methods for a reliable and cost-efficient computational screening of benzofulvene derivatives as donor materials for small-molecule organic solar cells

International Nuclear Information System (INIS)

Tortorella, Sara; Talamo, Maurizio Mastropasqua; Cardone, Antonio; Pastore, Mariachiara; De Angelis, Filippo

2016-01-01

A systematic computational investigation on the optical properties of a group of novel benzofulvene derivatives (Martinelli 2014 Org. Lett. 16 3424–7), proposed as possible donor materials in small molecule organic photovoltaic (smOPV) devices, is presented. A benchmark evaluation against experimental results on the accuracy of different exchange and correlation functionals and semi-empirical methods in predicting both reliable ground state equilibrium geometries and electronic absorption spectra is carried out. The benchmark of the geometry optimization level indicated that the best agreement with x-ray data is achieved by using the B3LYP functional. Concerning the optical gap prediction, we found that, among the employed functionals, MPW1K provides the most accurate excitation energies over the entire set of benzofulvenes. Similarly reliable results were also obtained for range-separated hybrid functionals (CAM-B3LYP and wB97XD) and for global hybrid methods incorporating a large amount of non-local exchange (M06-2X and M06-HF). Density functional theory (DFT) hybrids with a moderate (about 20–30%) extent of Hartree–Fock exchange (HFexc) (PBE0, B3LYP and M06) were also found to deliver HOMO–LUMO energy gaps which compare well with the experimental absorption maxima, thus representing a valuable alternative for a prompt and predictive estimation of the optical gap. The possibility of using completely semi-empirical approaches (AM1/ZINDO) is also discussed. (paper)

Optical absorption spectra and g factor of MgO: Mn2+explored by ab initio and semi empirical methods

Science.gov (United States)

Andreici Eftimie, E.-L.; Avram, C. N.; Brik, M. G.; Avram, N. M.

2018-02-01

In this paper we present a methodology for calculations of the optical absorption spectra, ligand field parameters and g factor for the Mn2+ (3d5) ions doped in MgO host crystal. The proposed technique combines two methods: the ab initio multireference (MR) and the semi empirical ligand field (LF) in the framework of the exchange charge model (ECM) respectively. Both methods of calculations are applied to the [MnO6]10-cluster embedded in an extended point charge field of host matrix ligands based on Gellé-Lepetit procedure. The first step of such investigations was the full optimization of the cubic structure of perfect MgO crystal, followed by the structural optimization of the doped of MgO:Mn2+ system, using periodic density functional theory (DFT). The ab initio MR wave functions approaches, such as complete active space self-consistent field (CASSCF), N-electron valence second order perturbation theory (NEVPT2) and spectroscopy oriented configuration interaction (SORCI), are used for the calculations. The scalar relativistic effects have also been taken into account through the second order Douglas-Kroll-Hess (DKH2) procedure. Ab initio ligand field theory (AILFT) allows to extract all LF parameters and spin-orbit coupling constant from such calculations. In addition, the ECM of ligand field theory (LFT) has been used for modelling theoptical absorption spectra. The perturbation theory (PT) was employed for the g factor calculation in the semi empirical LFT. The results of each of the aforementioned types of calculations are discussed and the comparisons between the results obtained and the experimental results show a reasonable agreement, which justifies this new methodology based on the simultaneous use of both methods. This study establishes fundamental principles for the further modelling of larger embedded cluster models of doped metal oxides.

The performance of selected semi-empirical and DFT methods in studying C60 fullerene derivatives

Science.gov (United States)

Sikorska, Celina; Puzyn, Tomasz

2015-11-01

The capability of reproducing the open circuit voltages (V oc) of 15 representative C60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V oc), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C61-buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E HOMO). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications.

The performance of selected semi-empirical and DFT methods in studying C60 fullerene derivatives

International Nuclear Information System (INIS)

Sikorska, Celina; Puzyn, Tomasz

2015-01-01

The capability of reproducing the open circuit voltages (V oc ) of 15 representative C 60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V oc ), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C 61 -buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E HOMO ). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications. (paper)

The performance of selected semi-empirical and DFT methods in studying C₆₀ fullerene derivatives.

Science.gov (United States)

Sikorska, Celina; Puzyn, Tomasz

2015-11-13

The capability of reproducing the open circuit voltages (V(oc)) of 15 representative C60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V(oc)), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C61-buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E(HOMO)). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications.

Full energy peak efficiency of NaI(Tl) gamma detectors and its analytical and semi-empirical representations

International Nuclear Information System (INIS)

Sudarshan, M.; Joseph, J.; Singh, R.

1992-01-01

The validity of various analytical functions and semi-empirical formulae proposed for representing the full energy peak efficiency (FEPE) curves of Ge(Li) and HPGe detectors has been tested for the FEPE of 7.6 cm x 7.6 cm and 5 cm x 5 cm Nal(Tl) detectors in the gamma energy range from 59.5 to 1408.03 keV. The functions proposed by East, and McNelles and Campbell provide by far the best representations of the present data. The semi-empirical formula of Mowatt describes the present data very well. The present investigation shows that some of the analytical functions and semi-empirical formulae, which represent the FEPE of the Ge(Li) and HPGe detectors very well, can be quite fruitfully used for Nal(Tl) detectors. (Author)

A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA

Directory of Open Access Journals (Sweden)

M. V. Tchernycheva

2017-01-01

Full Text Available Subject of Research. The paper deals with development outcomes for creation method of one-electron wave functions of complex atoms, relatively simple, symmetrical for all atom electrons and free from hard computations. The accuracy and resource intensity of the approach are focused on systematic calculations of cross sections and rate constants of elementary processes of inelastic collisions of atoms or molecules with electrons (ionization, excitation, excitation transfer, and others. Method. The method is based on a set of two iterative processes. At the first iteration step the Schrödinger equation was solved numerically for the radial parts of the electron wave functions in the potential of the atomic core self-consistent field. At the second iteration step the new approximationfor the atomic core field is created that uses found solutions for all one-electron wave functions. The solution optimization for described multiparameter problem is achieved by the use of genetic algorithm. The suitability of the developed method was verified by comparing the calculation results with numerous data on the energies of atoms in the ground and excited states. Main Results. We have created the run-time version of the program for creation of sets of one-electron wave functions and calculation of the cross sections and constants of collisional transition rates in the first Born approximation. The priori available information about binding energies of the electrons for any many-particle system for creation of semi-empirical refined solutions for the one-electron wave functions can be considered at any step of this procedure. Practical Relevance. The proposed solution enables a simple and rapid preparation of input data for the numerical simulation of nonlocal gas discharge plasma. The approach is focused on the calculation of discharges in complex gas mixtures requiring inclusion in the model of a large number of elementary collisional and radiation

Semi empirical model for astrophysical nuclear fusion reactions of 1≤Z≤15

International Nuclear Information System (INIS)

Manjunatha, H.C.; Seenappa, L.; Sridhar, K.N.

2017-01-01

The fusion reaction is one of the most important reactions in the stellar evolution. Due to the complicated reaction mechanism of fusion, there is great uncertainty in the reaction rate which limits our understanding of various stellar objects. Low z elements are formed through many fusion reactions such as "4He+"1"2C→"1"6O, "1"2C+"1"2C→"2"0Ne+"4He, "1"2C+"1"2C→"2"3Na, "1"2C+"1"2C→"2"3Mg, "1"6O+"1"6O→"2"8Si+"4He, "1"2C+"1H→"1"3N and "1"3C+"4He→"1"6O. A detail study is required on Coulomb and nuclear interaction in formation of low Z elements in stars through fusion reactions. For astrophysics, the important energy range extends from 1 MeV to 3 MeV in the center of mass frame, which is only partially covered by experiments. In the present work, we have studied the basic fusion parameters such as barrier heights (V_B), positions (R_B), curvature of the inverted parabola (ħω_1) for fusion barrier, cross section and compound nucleus formation probability (P_C_N) and fusion process in the low Z element (1≤Z≤15) formation process. For each isotope, we have studied all possible projectile-target combinations. We have also studied the astrophysical S(E) factor for these reactions. Based on this study, we have formulated the semi empirical relations for barrier heights (V_B), positions (R_B), curvature of the inverted parabola and hence for the fusion cross section and astrophysical S(E) factor. The values produced by the present model compared with the experiments and data available in the literature. (author)

Semi-empirical quantum evaluation of peptide - MHC class II binding

Science.gov (United States)

González, Ronald; Suárez, Carlos F.; Bohórquez, Hugo J.; Patarroyo, Manuel A.; Patarroyo, Manuel E.

2017-01-01

Peptide presentation by the major histocompatibility complex (MHC) is a key process for triggering a specific immune response. Studying peptide-MHC (pMHC) binding from a structural-based approach has potential for reducing the costs of investigation into vaccine development. This study involved using two semi-empirical quantum chemistry methods (PM7 and FMO-DFTB) for computing the binding energies of peptides bonded to HLA-DR1 and HLA-DR2. We found that key stabilising water molecules involved in the peptide binding mechanism were required for finding high correlation with IC50 experimental values. Our proposal is computationally non-intensive, and is a reliable alternative for studying pMHC binding interactions.

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

DEFF Research Database (Denmark)

Svendsen, Casper Steinmann; Blædel, Kristoffer L.; Christensen, Anders Steen

2013-01-01

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...

O modelo AM1 na previsão de frequências vibracionais The vibration frequencies predicted by the AM1 model

Directory of Open Access Journals (Sweden)

João Carlos Silva Ramos

1999-09-01

Full Text Available We analyse vibrational frequencies of 168 compounds with the AM1 model concerning its experimentally observed gaseous frequencies. Stretching of CH, NH, OH and CO bonds, its related bending frequencies, and the CC frame movements are the studied vibrations. The results show problems with the AM1 vibrational splittings. Often symmetric stretching frequencies, like in CH3, CH2 and NH3, appear switched with the corresponding antisymmetrical ones. Among the studied vibrations many stretchings are overestimated, while bendings oscillate around experimental values. Fluorine stretchings, NN, OO, CH, double and triples CC bonds and cyclic hydrocarbon breathing modes are always overestimated while torsions, umbrella modes and OH/SH stretching are, in average, underestimated. Graphical analysis show that compounds with the lowest molecular masses are the ones with the largest difference to the experimental values. From our results it is not possible to fit confortably the calculated frequencies by a simple linear relationship of the type, n(obs=a*n(AM1. Better aggreement is obtained when different curves are adjusted for the stretching and bending modes, and when a complete linear function is used. Among our studies the best obtained statistical results are for CH, NH and OH. The conclusions obtained in this work will improve the AM1 calculated frequencies leading to accurate results for these properties.

Permeability-driven selection in a semi-empirical protocell model

DEFF Research Database (Denmark)

Piedrafita, Gabriel; Monnard, Pierre-Alain; Mavelli, Fabio

2017-01-01

to prebiotic systems evolution more intricate, but were surely essential for sustaining far-from-equilibrium chemical dynamics, given their functional relevance in all modern cells. Here we explore a protocellular scenario in which some of those additional constraints/mechanisms are addressed, demonstrating...... their 'system-level' implications. In particular, an experimental study on the permeability of prebiotic vesicle membranes composed of binary lipid mixtures allows us to construct a semi-empirical model where protocells are able to reproduce and undergo an evolutionary process based on their coupling...

Semi-empirical proton binding constants for natural organic matter

Science.gov (United States)

Matynia, Anthony; Lenoir, Thomas; Causse, Benjamin; Spadini, Lorenzo; Jacquet, Thierry; Manceau, Alain

2010-03-01

Average proton binding constants ( KH,i) for structure models of humic (HA) and fulvic (FA) acids were estimated semi-empirically by breaking down the macromolecules into reactive structural units (RSUs), and calculating KH,i values of the RSUs using linear free energy relationships (LFER) of Hammett. Predicted log KH,COOH and log KH,Ph-OH are 3.73 ± 0.13 and 9.83 ± 0.23 for HA, and 3.80 ± 0.20 and 9.87 ± 0.31 for FA. The predicted constants for phenolic-type sites (Ph-OH) are generally higher than those derived from potentiometric titrations, but the difference may not be significant in view of the considerable uncertainty of the acidity constants determined from acid-base measurements at high pH. The predicted constants for carboxylic-type sites agree well with titration data analyzed with Model VI (4.10 ± 0.16 for HA, 3.20 ± 0.13 for FA; Tipping, 1998), the Impermeable Sphere model (3.50-4.50 for HA; Avena et al., 1999), and the Stockholm Humic Model (4.10 ± 0.20 for HA, 3.50 ± 0.40 for FA; Gustafsson, 2001), but differ by about one log unit from those obtained by Milne et al. (2001) with the NICA-Donnan model (3.09 ± 0.51 for HA, 2.65 ± 0.43 for FA), and used to derive recommended generic values. To clarify this ambiguity, 10 high-quality titration data from Milne et al. (2001) were re-analyzed with the new predicted equilibrium constants. The data are described equally well with the previous and new sets of values ( R2 ⩾ 0.98), not necessarily because the NICA-Donnan model is overparametrized, but because titration lacks the sensitivity needed to quantify the full binding properties of humic substances. Correlations between NICA-Donnan parameters are discussed, but general progress is impeded by the unknown number of independent parameters that can be varied during regression of a model fit to titration data. The high consistency between predicted and experimental KH,COOH values, excluding those of Milne et al. (2001), gives faith in the proposed

Semi-Empirical Calibration of the Integral Equation Model for Co-Polarized L-Band Backscattering

Directory of Open Access Journals (Sweden)

Nicolas Baghdadi

2015-10-01

Full Text Available The objective of this paper is to extend the semi-empirical calibration of the backscattering Integral Equation Model (IEM initially proposed for Synthetic Aperture Radar (SAR data at C- and X-bands to SAR data at L-band. A large dataset of radar signal and in situ measurements (soil moisture and surface roughness over bare soil surfaces were used. This dataset was collected over numerous agricultural study sites in France, Luxembourg, Belgium, Germany and Italy using various SAR sensors (AIRSAR, SIR-C, JERS-1, PALSAR-1, ESAR. Results showed slightly better simulations with exponential autocorrelation function than with Gaussian function and with HH than with VV. Using the exponential autocorrelation function, the mean difference between experimental data and Integral Equation Model (IEM simulations is +0.4 dB in HH and −1.2 dB in VV with a Root Mean Square Error (RMSE about 3.5 dB. In order to improve the modeling results of the IEM for a better use in the inversion of SAR data, a semi-empirical calibration of the IEM was performed at L-band in replacing the correlation length derived from field experiments by a fitting parameter. Better agreement was observed between the backscattering coefficient provided by the SAR and that simulated by the calibrated version of the IEM (RMSE about 2.2 dB.

Estimating the octanol/water partition coefficient for aliphatic organic compounds using semi-empirical electrotopological index.

Science.gov (United States)

Souza, Erica Silva; Zaramello, Laize; Kuhnen, Carlos Alberto; Junkes, Berenice da Silva; Yunes, Rosendo Augusto; Heinzen, Vilma Edite Fonseca

2011-01-01

A new possibility for estimating the octanol/water coefficient (log P) was investigated using only one descriptor, the semi-empirical electrotopological index (I(SET)). The predictability of four octanol/water partition coefficient (log P) calculation models was compared using a set of 131 aliphatic organic compounds from five different classes. Log P values were calculated employing atomic-contribution methods, as in the Ghose/Crippen approach and its later refinement, AlogP; using fragmental methods through the ClogP method; and employing an approach considering the whole molecule using topological indices with the MlogP method. The efficiency and the applicability of the I(SET) in terms of calculating log P were demonstrated through good statistical quality (r > 0.99; s < 0.18), high internal stability and good predictive ability for an external group of compounds in the same order as the widely used models based on the fragmental method, ClogP, and the atomic contribution method, AlogP, which are among the most used methods of predicting log P.

Plant assemblage composition and soil P concentration differentially affect communities of AM and total fungi in a semi-arid grassland.

Science.gov (United States)

Klabi, Rim; Bell, Terrence H; Hamel, Chantal; Iwaasa, Alan; Schellenberg, Mike; Raies, Aly; St-Arnaud, Marc

2015-01-01

Adding inorganic P- and N-fixing legumes to semi-arid grasslands can increase forage yield, but soil nutrient concentrations and plant cover may also interact to modify soil fungal populations, impacting short- and long-term forage production. We tested the effect of plant assemblage (seven native grasses, seven native grasses + the domesticated N-fixing legume Medicago sativa, seven native grasses + the native N-fixing legume Dalea purpurea or the introduced grass Bromus biebersteinii + M. sativa) and soil P concentration (addition of 0 or 200 P2O5 kg ha(-1) at sowing) on the diversity and community structure of arbuscular mycorrhizal (AM) fungi and total fungi over two consecutive years, using 454-pyrosequencing of 18S rDNA and ITS amplicons. Treatment effects were stronger in the wet year (2008) than the dry year (2009). The presence of an N-fixing legume with native grasses generally increased AM fungal diversity, while the interaction between soil P concentration and plant assemblage modified total fungal community structure in 2008. Excluding interannual variations, which are likely driven by moisture and plant productivity, AM fungal communities in semi-arid grasslands appear to be primarily affected by plant assemblage composition, while the composition of other fungi is more closely linked to soil P. © FEMS 2014. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

ppcor: An R Package for a Fast Calculation to Semi-partial Correlation Coefficients.

Science.gov (United States)

Kim, Seongho

2015-11-01

Lack of a general matrix formula hampers implementation of the semi-partial correlation, also known as part correlation, to the higher-order coefficient. This is because the higher-order semi-partial correlation calculation using a recursive formula requires an enormous number of recursive calculations to obtain the correlation coefficients. To resolve this difficulty, we derive a general matrix formula of the semi-partial correlation for fast computation. The semi-partial correlations are then implemented on an R package ppcor along with the partial correlation. Owing to the general matrix formulas, users can readily calculate the coefficients of both partial and semi-partial correlations without computational burden. The package ppcor further provides users with the level of the statistical significance with its test statistic.

Linear Discriminant Analysis for the in Silico Discovery of Mechanism-Based Reversible Covalent Inhibitors of a Serine Protease: Application of Hydration Thermodynamics Analysis and Semi-empirical Molecular Orbital Calculation.

Science.gov (United States)

Masuda, Yosuke; Yoshida, Tomoki; Yamaotsu, Noriyuki; Hirono, Shuichi

2018-01-01

We recently reported that the Gibbs free energy of hydrolytic water molecules (ΔG wat ) in acyl-trypsin intermediates calculated by hydration thermodynamics analysis could be a useful metric for estimating the catalytic rate constants (k cat ) of mechanism-based reversible covalent inhibitors. For thorough evaluation, the proposed method was tested with an increased number of covalent ligands that have no corresponding crystal structures. After modeling acyl-trypsin intermediate structures using flexible molecular superposition, ΔG wat values were calculated according to the proposed method. The orbital energies of antibonding π* molecular orbitals (MOs) of carbonyl C=O in covalently modified catalytic serine (E orb ) were also calculated by semi-empirical MO calculations. Then, linear discriminant analysis (LDA) was performed to build a model that can discriminate covalent inhibitor candidates from substrate-like ligands using ΔG wat and E orb . The model was built using a training set (10 compounds) and then validated by a test set (4 compounds). As a result, the training set and test set ligands were perfectly discriminated by the model. Hydrolysis was slower when (1) the hydrolytic water molecule has lower ΔG wat ; (2) the covalent ligand presents higher E orb (higher reaction barrier). Results also showed that the entropic term of hydrolytic water molecule (-TΔS wat ) could be used for estimating k cat and for covalent inhibitor optimization; when the rotational freedom of the hydrolytic water molecule is limited, the chance for favorable interaction with the electrophilic acyl group would also be limited. The method proposed in this study would be useful for screening and optimizing the mechanism-based reversible covalent inhibitors.

Empirical method to calculate Clinch River Breeder Reactor (CRBR) inlet plenum transient temperatures

International Nuclear Information System (INIS)

Howarth, W.L.

1976-01-01

Sodium flow enters the CRBR inlet plenum via three loops or inlets. An empirical equation was developed to calculate transient temperatures in the CRBR inlet plenum from known loop flows and temperatures. The constants in the empirical equation were derived from 1/4 scale Inlet Plenum Model tests using water as the test fluid. The sodium temperature distribution was simulated by an electrolyte. Step electrolyte transients at 100 percent model flow were used to calculate the equation constants. Step electrolyte runs at 50 percent and 10 percent flow confirmed that the constants were independent of flow. Also, a transient was tested which varied simultaneously flow rate and electrolyte. Agreement of the test results with the empirical equation results was good which verifies the empirical equation

Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

International Nuclear Information System (INIS)

Gantchev, Tsvetan G.; van Lier, Johan E.; Hunting, Darel J.

2005-01-01

To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D 4h /D 2h -symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (χ), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ΔG 0 ) solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs

Semi-empirical modelization of charge funneling in a NP diode

International Nuclear Information System (INIS)

Musseau, O.

1991-01-01

Heavy ion interaction with a semiconductor generates a high density of electrons and holes pairs along the trajectory and in a space charge zone the collected charge is considerably increased. The chronology of this charge funneling is described in a semi-empirical model. From initial conditions characterizing the incident ion and the studied structure, it is possible to evaluate directly the transient current, the collected charge and the length of funneling with a good agreement. The model can be extrapolated to more complex structures

Photoluminescence of 1,3-dimethyl pyrazoloquinoline derivatives

Energy Technology Data Exchange (ETDEWEB)

Koscien, E. [1st Liceum, Sobieskiego 22, 42-700 Lubliniec (Poland); Gondek, E.; Pokladko, M. [Institute of Physics, Technical University of Krakow, Podhorazych 1, 30-084 Krakow (Poland); Jarosz, B. [Department of Chemistry, Hugon Kollotaj Agricultural University, Al. Mickiewicza 24/28, 30-059 Krakow (Poland); Vlokh, R.O. [Institute of Physical Optics, Dragomanova 23, 79005 Lviv (Ukraine); Kityk, A.V. [Department of Electrical Engineering, Czestochowa University of Technology, Al. Armii Krajowej 17, 42-200 Czestochowa (Poland)], E-mail: kityk@ap.univie.ac.at

2009-04-15

This paper presents absorption and photoluminescence of 6-F, 6-Br, 6-Cl, 7-TFM and 6-COOEt derivatives of 1,3-dimethyl-1H-Pyrazolo[3,4-b]quinoline (DMPQ). The measured absorption and emission spectra are compared with the quantum chemical calculations performed by means of the semi-empirical methods (AM1 or PM3) that are applied either to the equilibrium conformations in vacuo (T = 0 K) or combined with the molecular dynamics simulations (T = 300 K). The spectra calculated by the AM1 method appear to be for all dyes in practically excellent agreement with the measured ones. In particular, the position of the first absorption band is obtained with the accuracy up to a few nanometers, whereas the calculated photoluminescence spectra predict the positions of the emission maxima for a gas phase with the accuracy up to 10-18 nm. The photoemission spectra of DMPQ dyes are considerably less solvatochromic comparing to phenyl-containing pyrazoloquinoline derivatives. According to the quantum chemical analysis the reason for such behaviour lies in a local character of the electronic transitions of DMPQ dyes which are characterized by a relatively small difference between the excited state and ground state dipole moments. Importantly that the rotational dynamics of both methyl subunits does not change this situation.

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

DEFF Research Database (Denmark)

Svendsen, Casper Steinmann; Blædel, Kristoffer; Christensen, Anders S

2013-01-01

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiq......An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules...... such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase....

A semi-empirical analysis of strong-motion peaks in terms of seismic source, propagation path, and local site conditions

Science.gov (United States)

Kamiyama, M.; Orourke, M. J.; Flores-Berrones, R.

1992-09-01

A new type of semi-empirical expression for scaling strong-motion peaks in terms of seismic source, propagation path, and local site conditions is derived. Peak acceleration, peak velocity, and peak displacement are analyzed in a similar fashion because they are interrelated. However, emphasis is placed on the peak velocity which is a key ground motion parameter for lifeline earthquake engineering studies. With the help of seismic source theories, the semi-empirical model is derived using strong motions obtained in Japan. In the derivation, statistical considerations are used in the selection of the model itself and the model parameters. Earthquake magnitude M and hypocentral distance r are selected as independent variables and the dummy variables are introduced to identify the amplification factor due to individual local site conditions. The resulting semi-empirical expressions for the peak acceleration, velocity, and displacement are then compared with strong-motion data observed during three earthquakes in the U.S. and Mexico.

A semi-empirical approach to analyze the activities of cylindrical radioactive samples using gamma energies from 185 to 1764 keV.

Science.gov (United States)

Huy, Ngo Quang; Binh, Do Quang

2014-12-01

This work suggests a method for determining the activities of cylindrical radioactive samples. The self-attenuation factor was applied for providing the self-absorption correction of gamma rays in the sample material. The experimental measurement of a (238)U reference sample and the calculation using the MCNP5 code allow obtaining the semi-empirical formulae of detecting efficiencies for the gamma energies ranged from 185 to 1764keV. These formulae were used to determine the activities of the (238)U, (226)Ra, (232)Th, (137)Cs and (40)K nuclides in the IAEA RGU-1, IAEA-434, IAEA RGTh-1, IAEA-152 and IAEA RGK-1 radioactive standards. The coincidence summing corrections for gamma rays in the (238)U and (232)Th series were applied. The activities obtained in this work were in good agreement with the reference values. Copyright © 2014 Elsevier Ltd. All rights reserved.

Methods for Calculating Empires in Quasicrystals

Directory of Open Access Journals (Sweden)

Fang Fang

2017-10-01

Full Text Available This paper reviews the empire problem for quasiperiodic tilings and the existing methods for generating the empires of the vertex configurations in quasicrystals, while introducing a new and more efficient method based on the cut-and-project technique. Using Penrose tiling as an example, this method finds the forced tiles with the restrictions in the high dimensional lattice (the mother lattice that can be cut-and-projected into the lower dimensional quasicrystal. We compare our method to the two existing methods, namely one method that uses the algorithm of the Fibonacci chain to force the Ammann bars in order to find the forced tiles of an empire and the method that follows the work of N.G. de Bruijn on constructing a Penrose tiling as the dual to a pentagrid. This new method is not only conceptually simple and clear, but it also allows us to calculate the empires of the vertex configurations in a defected quasicrystal by reversing the configuration of the quasicrystal to its higher dimensional lattice, where we then apply the restrictions. These advantages may provide a key guiding principle for phason dynamics and an important tool for self error-correction in quasicrystal growth.

Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I.

Science.gov (United States)

Wilczura-Wachnik, Hanna; Jónsdóttir, Svava Osk

2003-04-01

A method for calculating interaction parameters traditionally used in phase-equilibrium computations in low-molecular systems has been extended for the prediction of solvent activities of aromatic polymer solutions (polystyrene+methylcyclohexane). Using ethylbenzene as a model compound for the repeating unit of the polymer, the intermolecular interaction energies between the solvent molecule and the polymer were simulated. The semiempirical quantum chemical method AM1, and a method for sampling relevant internal orientations for a pair of molecules developed previously were used. Interaction energies are determined for three molecular pairs, the solvent and the model molecule, two solvent molecules and two model molecules, and used to calculated UNIQUAC interaction parameters, a(ij) and a(ji). Using these parameters, the solvent activities of the polystyrene 90,000 amu+methylcyclohexane system, and the total vapor pressures of the methylcyclohexane+ethylbenzene system were calculated. The latter system was compared to experimental data, giving qualitative agreement. Figure Solvent activities for the methylcylcohexane(1)+polystyrene(2) system at 316 K. Parameters aij (blue line) obtained with the AM1 method; parameters aij (pink line) from VLE data for the ethylbenzene+methylcyclohexane system. The abscissa is the polymer weight fraction defined as y2(x1)=(1mx1)M2/[x1M1+(1mx1)M2], where x1 is the solvent mole fraction and Mi are the molecular weights of the components.

Developmant of a Reparametrized Semi-Empirical Force Field to Compute the Rovibrational Structure of Large PAHs

Science.gov (United States)

Fortenberry, Ryan

energy surface. QFFs can regularly predict the fundamental vibrational frequencies to within 5 cm-1 of experimentally measured values. This level of accuracy represents a reduction in discrepancies by an order of magnitude compared with harmonic frequencies calculated with density functional theory (DFT). The major limitation of the QFF strategy is that the level of electronic-structure theory required to develop a predictive force field is prohibitively time consuming for molecular systems larger than 5 atoms. Recent advances in QFF techniques utilizing informed DFT approaches have pushed the size of the systems studied up to 24 heavy atoms, but relevant PAHs can have up to hundreds of atoms. We have developed alternative electronic-structure methods that maintain the accuracy of the coupled-cluster calculations extrapolated to the complete basis set limit with relativistic and core correlation corrections applied: the CcCR QFF. These alternative methods are based on simplifications of Hartree—Fock theory in which the computationally intensive two-electron integrals are approximated using empirical parameters. These methods reduce computational time to orders of magnitude less than the CcCR calculations. We have derived a set of optimized empirical parameters to minimize the difference molecular ions of astrochemical significance. We have shown that it is possible to derive a set of empirical parameters that will produce RMS energy differences of less than 2 cm- 1 for our test systems. We are proposing to adopt this reparameterization strategy and some of the lessons learned from the informed DFT studies to create a semi-empirical method whose tremendous speed will allow us to study the rovibrational structure of large PAHs with up to 100s of carbon atoms.

Semi-empirical models for the estimation of clear sky solar global and direct normal irradiances in the tropics

International Nuclear Information System (INIS)

Janjai, S.; Sricharoen, K.; Pattarapanitchai, S.

2011-01-01

Highlights: → New semi-empirical models for predicting clear sky irradiance were developed. → The proposed models compare favorably with other empirical models. → Performance of proposed models is comparable with that of widely used physical models. → The proposed models have advantage over the physical models in terms of simplicity. -- Abstract: This paper presents semi-empirical models for estimating global and direct normal solar irradiances under clear sky conditions in the tropics. The models are based on a one-year period of clear sky global and direct normal irradiances data collected at three solar radiation monitoring stations in Thailand: Chiang Mai (18.78 o N, 98.98 o E) located in the North of the country, Nakhon Pathom (13.82 o N, 100.04 o E) in the Centre and Songkhla (7.20 o N, 100.60 o E) in the South. The models describe global and direct normal irradiances as functions of the Angstrom turbidity coefficient, the Angstrom wavelength exponent, precipitable water and total column ozone. The data of Angstrom turbidity coefficient, wavelength exponent and precipitable water were obtained from AERONET sunphotometers, and column ozone was retrieved from the OMI/AURA satellite. Model validation was accomplished using data from these three stations for the data periods which were not included in the model formulation. The models were also validated against an independent data set collected at Ubon Ratchathani (15.25 o N, 104.87 o E) in the Northeast. The global and direct normal irradiances calculated from the models and those obtained from measurements are in good agreement, with the root mean square difference (RMSD) of 7.5% for both global and direct normal irradiances. The performance of the models was also compared with that of other models. The performance of the models compared favorably with that of empirical models. Additionally, the accuracy of irradiances predicted from the proposed model are comparable with that obtained from some

Semi-implicit magnetohydrodynamic calculations

International Nuclear Information System (INIS)

Schnack, D.D.; Barnes, D.C.; Mikic, Z.; Harned, D.S.; Caramana, E.J.

1987-01-01

A semi-implicit algorithm for the solution of the nonlinear, three-dimensional, resistive MHD equations in cylindrical geometry is presented. The specific model assumes uniform density and pressure, although this is not a restriction of the method. The spatial approximation employs finite differences in the radial coordinate, and the pseudo-spectral algorithm in the periodic poloidal and axial coordinates. A leapfrog algorithm is used to advance wave-like terms; advective terms are treated with a simple predictor--corrector method. The semi-implicit term is introduced as a simple modification to the momentum equation. Dissipation is treated implicitly. The resulting algorithm is unconditionally stable with respect to normal modes. A general discussion of the semi-implicit method is given, and specific forms of the semi-implicit operator are compared in physically relevant test cases. Long-time simulations are presented. copyright 1987 Academic Press, Inc

Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods.

Science.gov (United States)

Christensen, Anders S; Kromann, Jimmy C; Jensen, Jan H; Cui, Qiang

2017-10-28

To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

Science.gov (United States)

Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

2017-10-01

To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.

Aircraft directional stability and vertical tail design: A review of semi-empirical methods

Science.gov (United States)

Ciliberti, Danilo; Della Vecchia, Pierluigi; Nicolosi, Fabrizio; De Marco, Agostino

2017-11-01

Aircraft directional stability and control are related to vertical tail design. The safety, performance, and flight qualities of an aircraft also depend on a correct empennage sizing. Specifically, the vertical tail is responsible for the aircraft yaw stability and control. If these characteristics are not well balanced, the entire aircraft design may fail. Stability and control are often evaluated, especially in the preliminary design phase, with semi-empirical methods, which are based on the results of experimental investigations performed in the past decades, and occasionally are merged with data provided by theoretical assumptions. This paper reviews the standard semi-empirical methods usually applied in the estimation of airplane directional stability derivatives in preliminary design, highlighting the advantages and drawbacks of these approaches that were developed from wind tunnel tests performed mainly on fighter airplane configurations of the first decades of the past century, and discussing their applicability on current transport aircraft configurations. Recent investigations made by the authors have shown the limit of these methods, proving the existence of aerodynamic interference effects in sideslip conditions which are not adequately considered in classical formulations. The article continues with a concise review of the numerical methods for aerodynamics and their applicability in aircraft design, highlighting how Reynolds-Averaged Navier-Stokes (RANS) solvers are well-suited to attain reliable results in attached flow conditions, with reasonable computational times. From the results of RANS simulations on a modular model of a representative regional turboprop airplane layout, the authors have developed a modern method to evaluate the vertical tail and fuselage contributions to aircraft directional stability. The investigation on the modular model has permitted an effective analysis of the aerodynamic interference effects by moving, changing, and

Evaluation of three semi-empirical approaches to estimate the net radiation over a drip-irrigated olive orchard

Directory of Open Access Journals (Sweden)

Rafael López-Olivari

2015-09-01

Full Text Available The use of actual evapotranspiration (ETα models requires an appropriate parameterization of the available energy, where the net radiation (Rn is the most important component. Thus, a study was carried out to calibrate and evaluate three semi-empirical approaches to estimate net radiation (Rn over a drip-irrigated olive (Olea europaea L. 'Arbequina' orchard during 2009/2010 and 2010/2011 seasons. The orchard was planted in 2005 at high density in the Pencahue Valley, Maule Region, Chile. The evaluated models were calculated using the balance between long and short wave radiation. To achieve this objective it was assumed that Ts = Tα for Model 1, Ts = Tv for Model 2 and Ts = Tr for Model 3 (Ts is surface temperature; Tα is air temperature; and Tv is temperature inside of the tree canopy; Tr is radiometric temperature. For the three models, the Brutsaert's empirical coefficient (Φ was calibrated using incoming long wave radiation equation with the database of 2009/2010 season. Thus, the calibration indicated that Φ was equal to 1.75. Using the database from 2010/2011 season, the validation indicated that the three models were able to predict the Rn at a 30-min interval with errors lower than 6%, root mean square error (RMSE between 26 and 39 W m-2 and mean absolute error (MAE between 20 and 31 W m-2. On daily time intervals, validation indicated that models presented errors, RMSE and MAE between 2% and 3%, 1.22-1.54 and 1.04-1.35 MJ m-2 d-1, respectively. The three R„-Models would be evaluated and used in others Mediterranean conditions according to the availability of data to estimate net radiation over a drip-irrigated olive orchard planted at high density.

An Improved Semi-Empirical Model for Radar Backscattering from Rough Sea Surfaces at X-Band

Directory of Open Access Journals (Sweden)

Taekyeong Jin

2018-04-01

Full Text Available We propose an improved semi-empirical scattering model for X-band radar backscattering from rough sea surfaces. This new model has a wider validity range of wind speeds than does the existing semi-empirical sea spectrum (SESS model. First, we retrieved the small-roughness parameters from the sea surfaces, which were numerically generated using the Pierson-Moskowitz spectrum and measurement datasets for various wind speeds. Then, we computed the backscattering coefficients of the small-roughness surfaces for various wind speeds using the integral equation method model. Finally, the large-roughness characteristics were taken into account by integrating the small-roughness backscattering coefficients multiplying them with the surface slope probability density function for all possible surface slopes. The new model includes a wind speed range below 3.46 m/s, which was not covered by the existing SESS model. The accuracy of the new model was verified with two measurement datasets for various wind speeds from 0.5 m/s to 14 m/s.

Newly developed semi-empirical formulas for (p, α) at 17.9 MeV and ...

Indian Academy of Sciences (India)

Home; Journals; Pramana – Journal of Physics; Volume 74; Issue 6. Newly developed semi-empirical formulas for (, ) at 17.9 MeV and (, ) at 22.3 MeV reaction cross-sections. Eyyup Tel Abdullah Aydin E Gamze Aydin Abdullah Kaplan Ömer Yavaş İskender A Reyhancan. Research Articles Volume 74 Issue 6 June ...

29Si NMR Chemical Shift Calculation for Silicate Species by Gaussian Software

Science.gov (United States)

Azizi, S. N.; Rostami, A. A.; Godarzian, A.

2005-05-01

Hartree-Fock self-consistent-field (HF-SCF) theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts for ABOUT 90 units of 19 compounds of various silicate species of precursors for zeolites. Calculations have been performed at geometries optimized at the AM1 semi-empirical method. The GIAO-HF-SCF calculations were carried out with using three different basis sets: 6-31G*, 6-31+G** and 6-311+G(2d,p). To demonstrate the quality of the calculations the calculated chemical shifts, δ, were compared with the corresponding experimental values for the compounds in study. The results, especially with 6-31+g** are in excellent agreement with experimental values. The calculated chemical shifts, in practical point of view, appear to be accurate enough to aid in experimental peak assignments. The difference between the experimental and calculated 29Si chemical shift values not only depends on the Qn units but also it seems that basis set effects and the level of theory is more important. For the series of molecules studied here, the standard deviations and mean absolute errors for 29Si chemical shifts relative to TMS determined using Hartree--Fock 6-31+G** basis is nearly in all cases smaller than the errors for shifts determined using HF/6-311+G(2d,p).

Changes of AM fungal abundance along environmental gradients in the arid and semi-arid grasslands of northern China.

Directory of Open Access Journals (Sweden)

Yajun Hu

Full Text Available Arbuscular mycorrhizal (AM fungi are ubiquitous symbionts of higher plants in terrestrial ecosystems, while the occurrence of the AM symbiosis is influenced by a complex set of abiotic and biotic factors. To reveal the regional distribution pattern of AM fungi as driven by multiple environmental factors, and to understand the ecological importance of AM fungi in natural ecosystems, we conducted a field investigation on AM fungal abundance along environmental gradients in the arid and semi-arid grasslands of northern China. In addition to plant parameters recorded in situ, soil samples were collected, and soil chemo-physical and biological parameters were measured in the lab. Statistical analyses were performed to reveal the relative contribution of climatic, edaphic and vegetation factors to AM fungal abundance, especially for extraradical hyphal length density (HLD in the soil. The results indicated that HLD were positively correlated with mean annual temperature (MAT, soil clay content and soil pH, but negatively correlated with both soil organic carbon (SOC and soil available N. The multiple regressions and structural equation model showed that MAT was the key positive contributor and soil fertility was the key negative contributor to HLD. Furthermore, both the intraradical AM colonization (IMC and relative abundance of AM fungi, which was quantified by real-time PCR assay, tended to decrease along the increasing SOC content. With regard to the obvious negative correlation between MAT and SOC in the research area, the positive correlation between MAT and HLD implied that AM fungi could potentially mitigate soil carbon losses especially in infertile soils under global warming. However, direct evidence from long-term experiments is still expected to support the AM fungal contribution to soil carbon pools.

Semi-empirical neural network models of controlled dynamical systems

Directory of Open Access Journals (Sweden)

Mihail V. Egorchev

2017-12-01

Full Text Available A simulation approach is discussed for maneuverable aircraft motion as nonlinear controlled dynamical system under multiple and diverse uncertainties including knowledge imperfection concerning simulated plant and its environment exposure. The suggested approach is based on a merging of theoretical knowledge for the plant with training tools of artificial neural network field. The efficiency of this approach is demonstrated using the example of motion modeling and the identification of the aerodynamic characteristics of a maneuverable aircraft. A semi-empirical recurrent neural network based model learning algorithm is proposed for multi-step ahead prediction problem. This algorithm sequentially states and solves numerical optimization subproblems of increasing complexity, using each solution as initial guess for subsequent subproblem. We also consider a procedure for representative training set acquisition that utilizes multisine control signals.

Semi-classical calculation of the spin-isospin response functions

International Nuclear Information System (INIS)

Chanfray, G.

1987-03-01

We present a semi-classical calculation of the nuclear response functions beyond the Thomas-Fermi approximation. We apply our formalism to the spin-isospin responses and show that the surface peaked h/2π corrections considerably decrease the ratio longitudinal/transverse as obtained through hadronic probes

Annotation Method (AM): SE1_AM1 [Metabolonote[Archive

Lifescience Database Archive (English)

Full Text Available base search. Peaks with no hit to these databases are then selected to secondary se...arch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are ma...SE1_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary data

Application of semi-empirical modeling and non-linear regression to unfolding fast neutron spectra from integral reaction rate data

International Nuclear Information System (INIS)

Harker, Y.D.

1976-01-01

A semi-empirical analytical expression representing a fast reactor neutron spectrum has been developed. This expression was used in a non-linear regression computer routine to obtain from measured multiple foil integral reaction data the neutron spectrum inside the Coupled Fast Reactivity Measurement Facility. In this application six parameters in the analytical expression for neutron spectrum were adjusted in the non-linear fitting process to maximize consistency between calculated and measured integral reaction rates for a set of 15 dosimetry detector foils. In two-thirds of the observations the calculated integral agreed with its respective measured value to within the experimental standard deviation, and in all but one case agreement within two standard deviations was obtained. Based on this quality of fit the estimated 70 to 75 percent confidence intervals for the derived spectrum are 10 to 20 percent for the energy range 100 eV to 1 MeV, 10 to 50 percent for 1 MeV to 10 MeV and 50 to 90 percent for 10 MeV to 18 MeV. The analytical model has demonstrated a flexibility to describe salient features of neutron spectra of the fast reactor type. The use of regression analysis with this model has produced a stable method to derive neutron spectra from a limited amount of integral data

Semi-empirical spectrophotometric (SESp) method for the indirect determination of the ratio of cationic micellar binding constants of counterions X⁻ and Br⁻(K(X)/K(Br)).

Science.gov (United States)

Khan, Mohammad Niyaz; Yusof, Nor Saadah Mohd; Razak, Norazizah Abdul

2013-01-01

The semi-empirical spectrophotometric (SESp) method, for the indirect determination of ion exchange constants (K(X)(Br)) of ion exchange processes occurring between counterions (X⁻ and Br⁻) at the cationic micellar surface, is described in this article. The method uses an anionic spectrophotometric probe molecule, N-(2-methoxyphenyl)phthalamate ion (1⁻), which measures the effects of varying concentrations of inert inorganic or organic salt (Na(v)X, v = 1, 2) on absorbance, (A(ob)) at 310 nm, of samples containing constant concentrations of 1⁻, NaOH and cationic micelles. The observed data fit satisfactorily to an empirical equation which gives the values of two empirical constants. These empirical constants lead to the determination of K(X)(Br) (= K(X)/K(Br) with K(X) and K(Br) representing cationic micellar binding constants of counterions X and Br⁻). This method gives values of K(X)(Br) for both moderately hydrophobic and hydrophilic X⁻. The values of K(X)(Br), obtained by using this method, are comparable with the corresponding values of K(X)(Br), obtained by the use of semi-empirical kinetic (SEK) method, for different moderately hydrophobic X. The values of K(X)(Br) for X = Cl⁻ and 2,6-Cl₂C6H₃CO₂⁻, obtained by the use of SESp and SEK methods, are similar to those obtained by the use of other different conventional methods.

Monte Carlo calculations of resonance radiative transfer through a semi-infinite atmosphere

International Nuclear Information System (INIS)

Slater, G.; Salpeter, E.E.; Wasserman, I.

1982-01-01

The results of Monte Carlo calculations of radiative transfer through a semi-infinite plane-parallel atmosphere of resonant scatterers are presented. With a photon source at optical depth tau/sub ES/ we model the semi-infinite geometry by embedding a perfectly reflecting mirror at depth tau/sub MS/+tau/sub ES/. Although some quantities characterizing the emergent photons diverge as tau/sub MS/→infinity, the mean number of scatters, N/sub ES/, and path length, L/sub ES/, accumulated between the source and the edge of the atmosphere converge. Accurate results of N/sub ES/, L/sub ES/, X/sub pk/, the most probable frequency shift of the escaping photons, and tau/sub LAST/, the mean optical depth at which they last scatter, are obtained by choosing tau/sub MS/ = 4tau/sub ES/. Approximate analytic calculations of N/sub ES/, L/sub ES/, N, the mean total number of scatters undergone by escaping photons, L, their mean total path length, and , their mean (absolute) frequency shift, are presented for a symmetric slab with αtau/sub ES/>>1 and tau/sub MS/>>tau/sub ES/. Analogous calculations for an asymmetric slab are discussed. Analytic fitting formulae for N/sub ES/, L/sub ES/, X/sub pk/, and tau/sub LAST/ are given

Application of the step-wise regression procedure to the semi-empirical formulae of the nuclear binding energy

International Nuclear Information System (INIS)

Eissa, E.A.; Ayad, M.; Gashier, F.A.B.

1984-01-01

Most of the binding energy semi-empirical terms without the deformation corrections used by P.A. Seeger are arranged in a multiple linear regression form. The stepwise regression procedure with 95% confidence levels for acceptance and rejection of variables is applied for seeking a model for calculating binding energies of even-even (E-E) nuclei through a significance testing of each basic term. Partial F-values are taken as estimates for the significance of each term. The residual standard deviation and the overall F-value are used for selecting the best linear regression model. (E-E) nuclei are taken into sets lying between two successive proton and neutron magic numbers. The present work is in favour of the magic number 126 followed by 164 for the neutrons and indecisive in supporting the recently predicted proton magic number 114 rather than the previous one, 126. (author)

Semi-empirical model for the generation of dose distributions produced by a scanning electron beam

International Nuclear Information System (INIS)

Nath, R.; Gignac, C.E.; Agostinelli, A.G.; Rothberg, S.; Schulz, R.J.

1980-01-01

There are linear accelerators (Sagittaire and Saturne accelerators produced by Compagnie Generale de Radiologie (CGR/MeV) Corporation) which produce broad, flat electron fields by magnetically scanning the relatively narrow electron beam as it emerges from the accelerator vacuum system. A semi-empirical model, which mimics the scanning action of this type of accelerator, was developed for the generation of dose distributions in homogeneous media. The model employs the dose distributions of the scanning electron beams. These were measured with photographic film in a polystyrene phantom by turning off the magnetic scanning system. The mean deviation calculated from measured dose distributions is about 0.2%; a few points have deviations as large as 2 to 4% inside of the 50% isodose curve, but less than 8% outside of the 50% isodose curve. The model has been used to generate the electron beam library required by a modified version of a commercially-available computerized treatment-planning system. (The RAD-8 treatment planning system was purchased from the Digital Equipment Corporation. It is currently available from Electronic Music Industries

Semi-empirical master curve concept describing the rate capability of lithium insertion electrodes

Science.gov (United States)

Heubner, C.; Seeba, J.; Liebmann, T.; Nickol, A.; Börner, S.; Fritsch, M.; Nikolowski, K.; Wolter, M.; Schneider, M.; Michaelis, A.

2018-03-01

A simple semi-empirical master curve concept, describing the rate capability of porous insertion electrodes for lithium-ion batteries, is proposed. The model is based on the evaluation of the time constants of lithium diffusion in the liquid electrolyte and the solid active material. This theoretical approach is successfully verified by comprehensive experimental investigations of the rate capability of a large number of porous insertion electrodes with various active materials and design parameters. It turns out, that the rate capability of all investigated electrodes follows a simple master curve governed by the time constant of the rate limiting process. We demonstrate that the master curve concept can be used to determine optimum design criteria meeting specific requirements in terms of maximum gravimetric capacity for a desired rate capability. The model further reveals practical limits of the electrode design, attesting the empirically well-known and inevitable tradeoff between energy and power density.

Electronic structure prediction via data-mining the empirical pseudopotential method

Energy Technology Data Exchange (ETDEWEB)

Zenasni, H; Aourag, H [LEPM, URMER, Departement of Physics, University Abou Bakr Belkaid, Tlemcen 13000 (Algeria); Broderick, S R; Rajan, K [Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011-2230 (United States)

2010-01-15

We introduce a new approach for accelerating the calculation of the electronic structure of new materials by utilizing the empirical pseudopotential method combined with data mining tools. Combining data mining with the empirical pseudopotential method allows us to convert an empirical approach to a predictive approach. Here we consider tetrahedrally bounded III-V Bi semiconductors, and through the prediction of form factors based on basic elemental properties we can model the band structure and charge density for these semi-conductors, for which limited results exist. This work represents a unique approach to modeling the electronic structure of a material which may be used to identify new promising semi-conductors and is one of the few efforts utilizing data mining at an electronic level. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

Corrosion inhibitors

International Nuclear Information System (INIS)

El Ashry, El Sayed H.; El Nemr, Ahmed; Esawy, Sami A.; Ragab, Safaa

2006-01-01

The corrosion inhibition efficiencies of some triazole, oxadiazole and thiadiazole derivatives for steel in presence of acidic medium have been studied by using AM1, PM3, MINDO/3 and MNDO semi-empirical SCF molecular orbital methods. Geometric structures, total negative charge on the molecule (TNC), highest occupied molecular energy level (E HOMO ), lowest unoccupied molecular energy level (E LUMO ), core-core repulsion (CCR), dipole moment (μ) and linear solvation energy terms, molecular volume (V i ) and dipolar-polarization (π *), were correlated to corrosion inhibition efficiency. Four equations were proposed to calculate corrosion inhibition efficiency. The agreement with the experimental data was found to be satisfactory; the standard deviations between the calculated and experimental results ranged between ±0.03 and ±4.18. The inhibition efficiency was closely related to orbital energies (E HOMO and E LUMO ) and μ. The correlation between quantum parameters and experimental inhibition efficiency has been validated by single point calculations for the semi-empirical AM1 structures using B3LYP/6-31G** as a higher level of theory. The proposed equations were applied to predict the corrosion inhibition efficiency of some related structures to select molecules of possible activity from a presumable library of compounds

Structural characterization of Am(III) formate complexes. Combining EXAFS spectroscopy with DFT and thermodynamical calculations

Energy Technology Data Exchange (ETDEWEB)

Rossberg, Andre [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Molecular Structures; Froehlich, D.R. [Heidelberg Univ. (Germany). Physikalisch-Chemisches Inst.

2017-06-01

We used iterative transformation factor analysis (ITFA) in order to isolate the EXAFS spectral contributions of the complexing ligand from a Am(III)/formate pH-series. Thermodynamic calculations were used as constraint for ITFA and for density functional theory (DFT) calculations to identify the coordination mode within the formed complexes.

Ant colony optimization as a descriptor selection in QSPR modeling: Estimation of the λmax of anthraquinones-based dyes

OpenAIRE

Morteza Atabati; Kobra Zarei; Azam Borhani

2016-01-01

Quantitative structure–property relationship (QSPR) studies based on ant colony optimization (ACO) were carried out for the prediction of λmax of 9,10-anthraquinone derivatives. ACO is a meta-heuristic algorithm, which is derived from the observation of real ants and proposed to feature selection. After optimization of 3D geometry of structures by the semi-empirical quantum-chemical calculation at AM1 level, different descriptors were calculated by the HyperChem and Dragon softwares (1514 des...

A comparison of three radiation models for the calculation of nozzle arcs

International Nuclear Information System (INIS)

Dixon, C M; Yan, J D; Fang, M T C

2004-01-01

Three radiation models, the semi-empirical model based on net emission coefficients (Zhang et al 1987 J. Phys. D: Appl. Phys. 20 386-79), the five-band P1 model (Eby et al 1998 J. Phys. D: Appl. Phys. 31 1578-88), and the method of partial characteristics (Aubrecht and Lowke 1994 J. Phys. D: Appl. Phys. 27 2066-73; Sevast'yanenko 1979 J. Eng. Phys. 36 138-48), are used to calculate the radiation transfer in an SF6 nozzle arc. The temperature distributions computed by the three models are compared with the measurements of Leseberg and Pietsch (1981 Proc. 4th Int. Symp. on Switching Arc Phenomena (Lodz, Poland) pp 236-40) and Leseberg (1982 PhD Thesis RWTH Aachen, Germany). It has been found that all three models give similar distributions of radiation loss per unit time and volume. For arcs burning in axially dominated flow, such as arcs in nozzle flow, the semi-empirical model and the P1 model give accurate predictions when compared with experimental results. The prediction by the method of partial characteristics is poorest. The computational cost is the lowest for the semi-empirical model

Calculation of photon attenuation coefficients of elements and compounds from approximate semi-analytical formulae

International Nuclear Information System (INIS)

Roteta, M.; Baro, J.; Fernandez-Varea, J.M.; Salvat, F.

1994-01-01

The FORTRAN 77 code PHOTAC to compute photon attenuation coefficients of elements and compounds is described. The code is based on the semi-analytical approximate atomic cross sections proposed by Baro et al. (1994). Photoelectric cross sections are calculated directly from a simple analytical expression. Atomic cross sections for coherent and incoherent scattering and for pair production are obtained as integrals of the corresponding differential cross sections. These integrals are evaluated, to a pre-selected accuracy, by using a 20-point Gauss adaptive integration algorithm. Calculated attenuation coefficients agree with recently compiled databases to within equal 1%, in the energy range from 1 KeV to 1 GeV. The complete source listing of the program PHOTAC is included

Comparison of physical and semi-empirical hydraulic models for flood inundation mapping

Science.gov (United States)

Tavakoly, A. A.; Afshari, S.; Omranian, E.; Feng, D.; Rajib, A.; Snow, A.; Cohen, S.; Merwade, V.; Fekete, B. M.; Sharif, H. O.; Beighley, E.

2016-12-01

Various hydraulic/GIS-based tools can be used for illustrating spatial extent of flooding for first-responders, policy makers and the general public. The objective of this study is to compare four flood inundation modeling tools: HEC-RAS-2D, Gridded Surface Subsurface Hydrologic Analysis (GSSHA), AutoRoute and Height Above the Nearest Drainage (HAND). There is a trade-off among accuracy, workability and computational demand in detailed, physics-based flood inundation models (e.g. HEC-RAS-2D and GSSHA) in contrast with semi-empirical, topography-based, computationally less expensive approaches (e.g. AutoRoute and HAND). The motivation for this study is to evaluate this trade-off and offer guidance to potential large-scale application in an operational prediction system. The models were assessed and contrasted via comparability analysis (e.g. overlapping statistics) by using three case studies in the states of Alabama, Texas, and West Virginia. The sensitivity and accuracy of physical and semi-eimpirical models in producing inundation extent were evaluated for the following attributes: geophysical characteristics (e.g. high topographic variability vs. flat natural terrain, urbanized vs. rural zones, effect of surface roughness paratermer value), influence of hydraulic structures such as dams and levees compared to unobstructed flow condition, accuracy in large vs. small study domain, effect of spatial resolution in topographic data (e.g. 10m National Elevation Dataset vs. 0.3m LiDAR). Preliminary results suggest that semi-empericial models tend to underestimate in a flat, urbanized area with controlled/managed river channel around 40% of the inundation extent compared to the physical models, regardless of topographic resolution. However, in places where there are topographic undulations, semi-empericial models attain relatively higher level of accuracy than they do in flat non-urbanized terrain.

Optimizing irrigation and nitrogen for wheat through empirical modeling under semi-arid environment.

Science.gov (United States)

Saeed, Umer; Wajid, Syed Aftab; Khaliq, Tasneem; Zahir, Zahir Ahmad

2017-04-01

reducing irrigation from I 300 to I 240 mm during 2012-2013 and 2013-2014 did not reduce crop yield significantly (P nitrogen application ranged from 31.2 to 55.4% at N 180 and N 240 kg ha -1 for different levels of irrigation. It is concluded from study that irrigation and nitrogen relationship can be used for efficient management of irrigation and nitrogen and to reduce nitrogen losses. The empirical equations developed in this study can help farmers of semi-arid environment to calculate optimum level of irrigation and nitrogen for maximum economic return from wheat.

A semi-empirical method for measuring thickness of pipe-wall using gamma scattering technique

International Nuclear Information System (INIS)

Vo Hoang Nguyen; Hua Tuyet Le; Le Dinh Minh Quan; Hoang Duc Tam; Le Bao Tran; Tran Thien Thanh; Tran Nguyen Thuy Ngan; Chau Van Tao; VNUHCM-University of Science, Ho Chi Minh City; Huynh Dinh Chuong

2016-01-01

In this work, we propose a semi-empirical method for determining the thickness of pipe-wall, of which the determination is performed by combining the experimental and Monte Carlo simulation data. The testing measurements show that this is an efficient method to measure the thickness of pipe-wall. In addition, this work also shows that it could use a NaI(Tl) scintillation detector and a low activity source to measure the thickness of pipe-wall, which is simple, quick and high accuracy method. (author)

Empirical Formulae for The Calculation of Austenite Supercooled Transformation Temperatures

Directory of Open Access Journals (Sweden)

Trzaska J.

2015-04-01

Full Text Available The paper presents empirical formulae for the calculation of austenite supercooled transformation temperatures, basing on the chemical composition, austenitising temperature and cooling rate. The multiple regression method was used. Four equations were established allowing to calculate temperature of the start area of ferrite, perlite, bainite and martensite at the given cooling rate. The calculation results obtained do not allow to determine the cooling rate range of ferritic, pearlitic, bainitic and martensite transformations. Classifiers based on logistic regression or neural network were established to solve this problem.

Semi-analytical calculation of fuel parameters for shock ignition fusion

Directory of Open Access Journals (Sweden)

S A Ghasemi

2017-02-01

Full Text Available In this paper, semi-analytical relations of total energy, fuel gain and hot-spot radius in a non-isobaric model have been derived and compared with Schmitt (2010 numerical calculations for shock ignition scenario. in nuclear fusion. Results indicate that the approximations used by Rosen (1983 and Schmitt (2010 for the calculation of burn up fraction have not enough accuracy compared with numerical simulation. Meanwhile, it is shown that the obtained formulas of non-isobaric model cannot determine the model parameters of total energy, fuel gain and hot-spot radius uniquely. Therefore, employing more appropriate approximations, an improved semianalytical relations for non-isobaric model has been presented, which  are in a better agreement with numerical calculations of shock ignition by Schmitt (2010.

Semi-empirical long-term cycle life model coupled with an electrolyte depletion function for large-format graphite/LiFePO4 lithium-ion batteries

Science.gov (United States)

Park, Joonam; Appiah, Williams Agyei; Byun, Seoungwoo; Jin, Dahee; Ryou, Myung-Hyun; Lee, Yong Min

2017-10-01

To overcome the limitation of simple empirical cycle life models based on only equivalent circuits, we attempt to couple a conventional empirical capacity loss model with Newman's porous composite electrode model, which contains both electrochemical reaction kinetics and material/charge balances. In addition, an electrolyte depletion function is newly introduced to simulate a sudden capacity drop at the end of cycling, which is frequently observed in real lithium-ion batteries (LIBs). When simulated electrochemical properties are compared with experimental data obtained with 20 Ah-level graphite/LiFePO4 LIB cells, our semi-empirical model is sufficiently accurate to predict a voltage profile having a low standard deviation of 0.0035 V, even at 5C. Additionally, our model can provide broad cycle life color maps under different c-rate and depth-of-discharge operating conditions. Thus, this semi-empirical model with an electrolyte depletion function will be a promising platform to predict long-term cycle lives of large-format LIB cells under various operating conditions.

Micro-fabricated semi-packed column for gas chromatography by using functionalized parylene as a stationary phase

International Nuclear Information System (INIS)

Nakai, T; Nishiyama, S; Shuzo, M; Delaunay, J-J; Yamada, I

2009-01-01

The conformal coating of effective stationary phases onto micro-fabricated columns having complex geometries such as semi-packed columns poses a real challenge. Here, we report for the first time the conformal coating of a semi-packed column with amino-functionalized parylene diX-AM (poly-aminomethyl-[2,2]-paracyclophane), which was found to be an effective stationary-phase material for the chromatography of short-retention-time compounds. A semi-packed column (consisting of a zigzag array of 30 µm square micro-pillars in a 1.0 m long, 180 µm wide and 230 µm deep channel) and an open tubular column (1.0 m long, 160 µm wide and 230 µm deep channel) used for comparison purposes were micro-fabricated on silicon that was subsequently coated with diX-AM parylene and thermally bonded. The chromatograms recorded on a commercial gas chromatograph demonstrated the usefulness of the conformal diX-AM coating as a stationary phase for semi-packed columns. The separation efficiency of the semi-packed column was found to be more than ten times that of the open tubular column

Electron momentum density and Compton profile by a semi-empirical approach

Science.gov (United States)

Aguiar, Julio C.; Mitnik, Darío; Di Rocco, Héctor O.

2015-08-01

Here we propose a semi-empirical approach to describe with good accuracy the electron momentum densities and Compton profiles for a wide range of pure crystalline metals. In the present approach, we use an experimental Compton profile to fit an analytical expression for the momentum densities of the valence electrons. This expression is similar to a Fermi-Dirac distribution function with two parameters, one of which coincides with the ground state kinetic energy of the free-electron gas and the other resembles the electron-electron interaction energy. In the proposed scheme conduction electrons are neither completely free nor completely bound to the atomic nucleus. This procedure allows us to include correlation effects. We tested the approach for all metals with Z=3-50 and showed the results for three representative elements: Li, Be and Al from high-resolution experiments.

Le semis très précoce : une stratégie agronomique pour améliorer les performances du soja en France ?

Directory of Open Access Journals (Sweden)

Maury Pierre

2015-09-01

Full Text Available Le semis très précoce du soja a été étudié dans l’objectif d’améliorer le potentiel de rendement et/ou de réduire les besoins en eau. Trois variétés, appartenant à différents groupes de maturité, ont été retenues afin d’identifier les traits variétaux d’intérêt pour le semis très précoce. Un ensemble d’essais multilocaux, comportant deux modalités de semis avec irrigation, a été réalisé au cours de 5 années culturales (2010−2014. Le rendement et les besoins en eau ont été déterminés; un suivi dynamique du développement et de la croissance a été réalisé pour la variété Santana. Les effets combinés des basses températures et de la photopériode en réponse au semis précoce se traduisent par une production de biomasse aérienne réduite en phase végétative et une augmentation de la durée de remplissage des graines. Les valeurs maximales de rendement sont observées pour le semis très précoce, mais en moyenne le rendement est sensiblement plus faible en semis très précoce (3,7 t/ha vs. 3,9 t/ha. L’irrigation pour conduire les cultures dans des conditions proches de l’ETM a été sensiblement plus faible en semis très précoce (170 mm vs. 182 mm. Une variété tardive (groupe de maturité II apparaît mieux adaptée au semis très précoce qu’une variété de groupe de maturité I. Cette étude constitue une première référence agronomique d’évaluation du semis très précoce du soja et suggère que des types variétaux très tardifs pourraient améliorer le potentiel de rendement du soja en semis très précoce pour des conduites irriguées dans le Sud-Ouest de la France.

A revised calculational model for fission

Energy Technology Data Exchange (ETDEWEB)

Atchison, F

1998-09-01

A semi-empirical parametrization has been developed to calculate the fission contribution to evaporative de-excitation of nuclei with a very wide range of charge, mass and excitation-energy and also the nuclear states of the scission products. The calculational model reproduces measured values (cross-sections, mass distributions, etc.) for a wide range of fissioning systems: Nuclei from Ta to Cf, interactions involving nucleons up to medium energy and light ions. (author)

Calculations of (n,2n) reaction cross sections for Barium isotopes from 5 to 20 MeV

Science.gov (United States)

Sahan, Halide; Sahan, Muhittin; Tel, Eyyup

2017-09-01

In this study, the excitation functions of (n,2n) reactions for 30,32,34,35,37,38Ba isotopes are calculated using TALYS 1.6, EMPIRE-3.2.2, and ALICE-GDH codes based on statistical model up to 20 MeV. Moreover, the cross section for each isotope have also been estimated at 14.2 MeV using semi empirical formula developed by four different authors. The calculated and estimated cross-sections are compared with experimental cross-sections from EXFOR and compared with the evaluation data in ENDF/B-VII.1 library. Results are close agreement with the experimental data from literature.

Calculation of the spin-isospin response functions in an extended semi-classical theory

International Nuclear Information System (INIS)

Chanfray, G.

1987-01-01

We present a semi-classical calculation of the spin isospin response-functions beyond Thomas-Fermi theory. We show that surface-peaked ℎ 2 corrections reduce the collective effects predicted by Thomas-Fermi calculations. These effects, small for a volume response, become important for surface responses probed by hadrons. This yields a considerable improvement of the agreement with the (p, p') Los Alamos data

Comparison of calculated and experimental values of the yields of xenon isotopes in reactions with high-energy protons

International Nuclear Information System (INIS)

Shukolyukov, A.Yu.; Katargin, N.V.; Baishev, I.S.

1989-01-01

Calculations of the cumulative yields of isotopes of Xe have been carried out on the basis of the semi-empirical formula of Silverberg and Tsao for Ba- and Dy-targets and bombarding proton energies in the range 100-1050 MeV. Results are compared with experimental data for the yields of Xe isotopes, and domains of applicability of the semi-empirical formula are determined

Monte Carlo based geometrical model for efficiency calculation of an n-type HPGe detector

Energy Technology Data Exchange (ETDEWEB)

Padilla Cabal, Fatima, E-mail: fpadilla@instec.c [Instituto Superior de Tecnologias y Ciencias Aplicadas, ' Quinta de los Molinos' Ave. Salvador Allende, esq. Luaces, Plaza de la Revolucion, Ciudad de la Habana, CP 10400 (Cuba); Lopez-Pino, Neivy; Luis Bernal-Castillo, Jose; Martinez-Palenzuela, Yisel; Aguilar-Mena, Jimmy; D' Alessandro, Katia; Arbelo, Yuniesky; Corrales, Yasser; Diaz, Oscar [Instituto Superior de Tecnologias y Ciencias Aplicadas, ' Quinta de los Molinos' Ave. Salvador Allende, esq. Luaces, Plaza de la Revolucion, Ciudad de la Habana, CP 10400 (Cuba)

2010-12-15

A procedure to optimize the geometrical model of an n-type detector is described. Sixteen lines from seven point sources ({sup 241}Am, {sup 133}Ba, {sup 22}Na, {sup 60}Co, {sup 57}Co, {sup 137}Cs and {sup 152}Eu) placed at three different source-to-detector distances (10, 20 and 30 cm) were used to calibrate a low-background gamma spectrometer between 26 and 1408 keV. Direct Monte Carlo techniques using the MCNPX 2.6 and GEANT 4 9.2 codes, and a semi-empirical procedure were performed to obtain theoretical efficiency curves. Since discrepancies were found between experimental and calculated data using the manufacturer parameters of the detector, a detail study of the crystal dimensions and the geometrical configuration is carried out. The relative deviation with experimental data decreases from a mean value of 18-4%, after the parameters were optimized.

Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program.

Directory of Open Access Journals (Sweden)

Casper Steinmann

Full Text Available An interface between semi-empirical methods and the polarized continuum model (PCM of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41. The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.

Employing conformational analysis in the molecular modeling of agrochemicals: insights on QSAR parameters of 2,4-D

Directory of Open Access Journals (Sweden)

Matheus Puggina de Freitas

2013-12-01

Full Text Available A common practice to compute ligand conformations of compounds with various degrees of freedom to be used in molecular modeling (QSAR and docking studies is to perform a conformational distribution based on repeated random sampling, such as Monte-Carlo methods. Further calculations are often required. This short review describes some methods used for conformational analysis and the implications of using selected conformations in QSAR. A case study is developed for 2,4-dichlorophenoxyacetic acid (2,4-D, a widely used herbicide which binds to TIR1 ubiquitin ligase enzyme. The use of such an approach and semi-empirical calculations did not achieve all possible minima for 2,4-D. In addition, the conformations and respective energies obtained by the semi-empirical AM1 method do not match the calculated trends obtained by a high level DFT method. Similar findings were obtained for the carboxylate anion, which is the bioactive form. Finally, the crystal bioactive structure of 2,4-D was not found as a minimum when using Monte-Carlo/AM1 and is similarly populated with another conformer in implicit water solution according to optimization at the B3LYP/aug-cc-pVDZ level. Therefore, quantitative structure-activity relationship (QSAR methods based on three dimensional chemical structures are not fundamental to provide predictive models for 2,4-D congeners as TIR1 ubiquitin ligase ligands, since they do not necessarily reflect the bioactive conformation of this molecule. This probably extends to other systems.

The design of a multisource americium-beryllium (Am-Be) neutron irradiation facility using MCNP for the neutronic performance calculation.

Science.gov (United States)

Sogbadji, R B M; Abrefah, R G; Nyarko, B J B; Akaho, E H K; Odoi, H C; Attakorah-Birinkorang, S

2014-08-01

The americium-beryllium neutron irradiation facility at the National Nuclear Research Institute (NNRI), Ghana, was re-designed with four 20 Ci sources using Monte Carlo N-Particle (MCNP) code to investigate the maximum amount of flux that is produced by the combined sources. The results were compared with a single source Am-Be irradiation facility. The main objective was to enable us to harness the maximum amount of flux for the optimization of neutron activation analysis and to enable smaller sample sized samples to be irradiated. Using MCNP for the design construction and neutronic performance calculation, it was realized that the single-source Am-Be design produced a thermal neutron flux of (1.8±0.0007)×10(6) n/cm(2)s and the four-source Am-Be design produced a thermal neutron flux of (5.4±0.0007)×10(6) n/cm(2)s which is a factor of 3.5 fold increase compared to the single-source Am-Be design. The criticality effective, k(eff), of the single-source and the four-source Am-Be designs were found to be 0.00115±0.0008 and 0.00143±0.0008, respectively. Copyright © 2014 Elsevier Ltd. All rights reserved.

SemiBoost: boosting for semi-supervised learning.

Science.gov (United States)

Mallapragada, Pavan Kumar; Jin, Rong; Jain, Anil K; Liu, Yi

2009-11-01

Semi-supervised learning has attracted a significant amount of attention in pattern recognition and machine learning. Most previous studies have focused on designing special algorithms to effectively exploit the unlabeled data in conjunction with labeled data. Our goal is to improve the classification accuracy of any given supervised learning algorithm by using the available unlabeled examples. We call this as the Semi-supervised improvement problem, to distinguish the proposed approach from the existing approaches. We design a metasemi-supervised learning algorithm that wraps around the underlying supervised algorithm and improves its performance using unlabeled data. This problem is particularly important when we need to train a supervised learning algorithm with a limited number of labeled examples and a multitude of unlabeled examples. We present a boosting framework for semi-supervised learning, termed as SemiBoost. The key advantages of the proposed semi-supervised learning approach are: 1) performance improvement of any supervised learning algorithm with a multitude of unlabeled data, 2) efficient computation by the iterative boosting algorithm, and 3) exploiting both manifold and cluster assumption in training classification models. An empirical study on 16 different data sets and text categorization demonstrates that the proposed framework improves the performance of several commonly used supervised learning algorithms, given a large number of unlabeled examples. We also show that the performance of the proposed algorithm, SemiBoost, is comparable to the state-of-the-art semi-supervised learning algorithms.

Lace plant ethylene receptors, AmERS1a and AmERS1c, regulate ethylene-induced programmed cell death during leaf morphogenesis.

Science.gov (United States)

Rantong, Gaolathe; Evans, Rodger; Gunawardena, Arunika H L A N

2015-10-01

The lace plant, Aponogeton madagascariensis, is an aquatic monocot that forms perforations in its leaves as part of normal leaf development. Perforation formation occurs through developmentally regulated programmed cell death (PCD). The molecular basis of PCD regulation in the lace plant is unknown, however ethylene has been shown to play a significant role. In this study, we examined the role of ethylene receptors during perforation formation. We isolated three lace plant ethylene receptors AmERS1a, AmERS1b and AmERS1c. Using quantitative PCR, we examined their transcript levels at seven stages of leaf development. Through laser-capture microscopy, transcript levels were also determined in cells undergoing PCD and cells not undergoing PCD (NPCD cells). AmERS1a transcript levels were significantly lower in window stage leaves (in which perforation formation and PCD are occurring) as compared to all other leaf developmental stages. AmERS1a and AmERS1c (the most abundant among the three receptors) had the highest transcript levels in mature stage leaves, where PCD is not occurring. Their transcript levels decreased significantly during senescence-associated PCD. AmERS1c had significantly higher transcript levels in NPCD compared to PCD cells. Despite being significantly low in window stage leaves, AmERS1a transcripts were not differentially expressed between PCD and NPCD cells. The results suggested that ethylene receptors negatively regulate ethylene-controlled PCD in the lace plant. A combination of ethylene and receptor levels determines cell fate during perforation formation and leaf senescence. A new model for ethylene emission and receptor expression during lace plant perforation formation and senescence is proposed.

Ocean Wave Parameters Retrieval from Sentinel-1 SAR Imagery

Directory of Open Access Journals (Sweden)

Weizeng Shao

2016-08-01

Full Text Available In this paper, a semi-empirical algorithm for significant wave height (Hs and mean wave period (Tmw retrieval from C-band VV-polarization Sentinel-1 synthetic aperture radar (SAR imagery is presented. We develop a semi-empirical function for Hs retrieval, which describes the relation between Hs and cutoff wavelength, radar incidence angle, and wave propagation direction relative to radar look direction. Additionally, Tmw can be also calculated through Hs and cutoff wavelength by using another empirical function. We collected 106 C-band stripmap mode Sentinel-1 SAR images in VV-polarization and wave measurements from in situ buoys. There are a total of 150 matchup points. We used 93 matchups to tune the coefficients of the semi-empirical algorithm and the rest 57 matchups for validation. The comparison shows a 0.69 m root mean square error (RMSE of Hs with a 18.6% of scatter index (SI and 1.98 s RMSE of Tmw with a 24.8% of SI. Results indicate that the algorithm is suitable for wave parameters retrieval from Sentinel-1 SAR data.

Standard Guide for Selection and Use of Mathematical Methods for Calculating Absorbed Dose in Radiation Processing Applications

CERN Document Server

American Society for Testing and Materials. Philadelphia

2010-01-01

1.1 This guide describes different mathematical methods that may be used to calculate absorbed dose and criteria for their selection. Absorbed-dose calculations can determine the effectiveness of the radiation process, estimate the absorbed-dose distribution in product, or supplement or complement, or both, the measurement of absorbed dose. 1.2 Radiation processing is an evolving field and annotated examples are provided in Annex A6 to illustrate the applications where mathematical methods have been successfully applied. While not limited by the applications cited in these examples, applications specific to neutron transport, radiation therapy and shielding design are not addressed in this document. 1.3 This guide covers the calculation of radiation transport of electrons and photons with energies up to 25 MeV. 1.4 The mathematical methods described include Monte Carlo, point kernel, discrete ordinate, semi-empirical and empirical methods. 1.5 General purpose software packages are available for the calcul...

Evaluation of neutron nuclear data for 241Am and 243Am

International Nuclear Information System (INIS)

Kikuchi, Yasuyuki

1982-08-01

Neutron nuclear data of 241 Am and 243 Am were evaluated for JENDL-2. Evaluated quantities are the total, elastic and inelastic scattering, fission, capture, (n,2n), (n,3n) and (n,4n) reaction cross sections, the resolved and unresolved resonance parameters, the angular or energy distribution of the emitted neutrons, and the average number of neutrons emitted per fission. The fission cross section was evaluated on the basis of newly measured data, and lower values than JENDL-1 were given in the subthreshold energy region. The reliability of the calculation parameters are also much improved, because experimental data became available for the total and capture cross sections of 241 Am in the high energy region. (author)

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Semi-analytic calculations for the impact parameter dependence of electromagnetic multi-lepton pair production

International Nuclear Information System (INIS)

Gueclue, M.C.

2000-01-01

We provide a new general semi-analytic derivation of the impact parameter dependence of lowest order electromagnetic lepton-pair production in relativistic heavy-ion collisions. By using this result we have also calculated the related analytic multiple-pair production in the two-photon external-field model. We have compared our results with the equivalent-photon approximation and other calculations

A database of fragmentation cross section measurements applicable to cosmic ray propagation calculations

International Nuclear Information System (INIS)

Crawford, H.J.; Engelage, J.; Jones, F.C.

1989-08-01

A database of single particle inclusive fragment production cross section measurements has been established and is accessible over common computer networks. These measurements have been obtained from both published literature and direct communication with experimenters and include cross sections for nuclear beams on H, He, and heavier targets, and for H and He beams on nuclear targets, for energies >30 MeV/nucleon. These cross sections are directly applicable to calculations involving cosmic ray nuclear interactions with matter. The data base includes projectile, target, and fragment specifications, beam energy, cross section with uncertainty, literature reference, and comment code. It is continuously updated to assure accuracy and completeness. Also available are widely used semi-empirical formulations for calculating production cross sections and excitation functions. In this paper we discuss the database in detail and describe how it can be accessed. We compare the measurements with semi-empirical calculations and point out areas where improved calculations and further cross section measurements are required. 5 refs., 2 figs

A one-dimensional semi-empirical model considering transition boiling effect for dispersed flow film boiling

Energy Technology Data Exchange (ETDEWEB)

Wang, Yu-Jou [Institute of Nuclear Engineering and Science, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China); Pan, Chin, E-mail: cpan@ess.nthu.edu.tw [Institute of Nuclear Engineering and Science, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China); Department of Engineering and System Science, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China); Low Carbon Energy Research Center, National Tsing Hua University, Hsinchu 30013, Taiwan, ROC (China)

2017-05-15

Highlights: • Seven heat transfer mechanisms are studied numerically by the model. • A semi-empirical method is proposed to account for the transition boiling effect. • The parametric effects on the heat transfer mechanisms are investigated. • The thermal non-equilibrium phenomenon between vapor and droplets is investigated. - Abstract: The objective of this paper is to develop a one-dimensional semi-empirical model for the dispersed flow film boiling considering transition boiling effects. The proposed model consists of conservation equations, i.e., vapor mass, vapor energy, droplet mass and droplet momentum conservation, and a set of closure relations to address the interactions among wall, vapor and droplets. The results show that the transition boiling effect is of vital importance in the dispersed flow film boiling regime, since the flowing situation in the downstream would be influenced by the conditions in the upstream. In addition, the present paper, through evaluating the vapor temperature and the amount of heat transferred to droplets, investigates the thermal non-equilibrium phenomenon under different flowing conditions. Comparison of the wall temperature predictions with the 1394 experimental data in the literature, the present model ranging from system pressure of 30–140 bar, heat flux of 204–1837 kW/m{sup 2} and mass flux of 380–5180 kg/m{sup 2} s, shows very good agreement with RMS of 8.80% and standard deviation of 8.81%. Moreover, the model well depicts the thermal non-equilibrium phenomenon for the dispersed flow film boiling.

Influence of geometric and hydro-dynamic parameters of injector on calculation of spray characteristics of diesel engines

Directory of Open Access Journals (Sweden)

Filipović Ivan

2011-01-01

Full Text Available The main role in air/fuel mixture formation at the IC diesel engines has the energy introduced by fuel into the IC engine that is the characteristics of spraying fuel into the combustion chamber. The characteristic can be defined by the spray length, the spray cone angle, the physical and the chemical structure of fuel spray by different sections. Having in mind very complex experimental setups for researching in this field, the mentioned characteristics are mostly analyzed by calculations. There are two methods in the literature, the first based on use of the semi-empirical expressions (correlations and the second, the calculations of spray characteristics by use of very complex mathematical methods. The second method is dominant in the modern literature. The main disadvantage of the calculation methods is a correct definition of real state at the end of the nozzle orifice (real boundary conditions. The majority of the researchers in this field use most frequently the coefficient of total losses inside the injector. This coefficient depends on injector design, as well as depends on the level of fuel energy and fuel energy transformation along the injector. Having in mind the importance of the real boundary conditions, the complex methods for calculation of the fuel spray characteristics should have the calculation of fuel flows inside the injector and the calculation of spray characteristics together. This approach is a very complex numerical problem and there are no existing computer programs with satisfactory calculation results. Analysis of spray characteristics by use of the semi-empirical expressions (correlations is presented in this paper. The special attention is dedicated to the analysis of the constant in the semi-empirical expressions and influence parameters on this constant. Also, the method for definition of realistic boundary condition at the end of the nozzle orifice is presented in the paper. By use of this method completely

Empirical laws, regularity and necessity

NARCIS (Netherlands)

Koningsveld, H.

1973-01-01

In this book I have tried to develop an analysis of the concept of an empirical law, an analysis that differs in many ways from the alternative analyse's found in contemporary literature dealing with the subject.

1 am referring especially to two well-known views, viz. the regularity and

Calculation of photon attenuation coefficients of elements and compounds from approximate semi-analytical formulae

Energy Technology Data Exchange (ETDEWEB)

Roteta, M; Baro, J; Fernandez-Varea, J M; Salvat, F

1994-07-01

The FORTRAN 77 code PHOTAC to compute photon attenuation coefficients of elements and compounds is described. The code is based on the semi analytical approximate atomic cross sections proposed by Baro et al. (1994). Photoelectric cross sections for coherent and incoherent scattering and for pair production are obtained as integrals of the corresponding differential cross sections. These integrals are evaluated, to a pre-selected accuracy, by using a 20-point Gauss adaptive integration algorithm. Calculated attenuation coefficients agree with recently compiled databases to within - 1%, in the energy range from 1 keV to 1 GeV. The complete source listing of the program PHOTAC is included. (Author) 14 refs.

Calculation of photon attenuation coefficients of elements and compounds from approximate semi-analytical formulae

International Nuclear Information System (INIS)

Roteta, M.; Baro, J.; Fernandez-Varea, J. M.; Salvat, F.

1994-01-01

The FORTRAN 77 code PHOTAC to compute photon attenuation coefficients of elements and compounds is described. The code is based on the semi analytical approximate atomic cross sections proposed by Baro et al. (1994). Photoelectric cross sections for coherent and incoherent scattering and for pair production are obtained as integrals of the corresponding differential cross sections. These integrals are evaluated, to a pre-selected accuracy, by using a 20-point Gauss adaptive integration algorithm. Calculated attenuation coefficients agree with recently compiled databases to within - 1%, in the energy range from 1 keV to 1 GeV. The complete source listing of the program PHOTAC is included. (Author) 14 refs

Semi-empirical model for prediction of unsteady forces on an airfoil with application to flutter

Science.gov (United States)

Mahajan, A. J.; Kaza, K. R. V.; Dowell, E. H.

1993-01-01

A semi-empirical model is described for predicting unsteady aerodynamic forces on arbitrary airfoils under mildly stalled and unstalled conditions. Aerodynamic forces are modeled using second order ordinary differential equations for lift and moment with airfoil motion as the input. This model is simultaneously integrated with structural dynamics equations to determine flutter characteristics for a two degrees-of-freedom system. Results for a number of cases are presented to demonstrate the suitability of this model to predict flutter. Comparison is made to the flutter characteristics determined by a Navier-Stokes solver and also the classical incompressible potential flow theory.

The calculation of electron depth-dose distributions in multilayer medium

International Nuclear Information System (INIS)

Wang Chuanshan; Xu Mengjie; Li Zhiliang; Feng Yongxiang; Li Panlin

1989-01-01

Energy deposition in multilayer medium and the depth dose distribution in the layers are studied. Based on semi-empirical calculation of electron energy absorption in matter with EDMULT program of Tabata and Ito, further work has been carried out to extend the computation to multilayer composite material. New program developed in this paper makes IBM-PC compatible with complicated electron dose calculations

Graph theoretical calculation of systems reliability with semi-Markov processes

International Nuclear Information System (INIS)

Widmer, U.

1984-06-01

The determination of the state probabilities and related quantities of a system characterized by an SMP (or a homogeneous MP) can be performed by means of graph-theoretical methods. The calculation procedures for semi-Markov processes based on signal flow graphs are reviewed. Some methods from electrotechnics are adapted in order to obtain a representation of the state probabilities by means of trees. From this some formulas are derived for the asymptotic state probabilities and for the mean life-time in reliability considerations. (Auth.)

A Semi-Empirical SNR Model for Soil Moisture Retrieval Using GNSS SNR Data

Directory of Open Access Journals (Sweden)

Mutian Han

2018-02-01

Full Text Available The Global Navigation Satellite System-Interferometry and Reflectometry (GNSS-IR technique on soil moisture remote sensing was studied. A semi-empirical Signal-to-Noise Ratio (SNR model was proposed as a curve-fitting model for SNR data routinely collected by a GNSS receiver. This model aims at reconstructing the direct and reflected signal from SNR data and at the same time extracting frequency and phase information that is affected by soil moisture as proposed by K. M. Larson et al. This is achieved empirically through approximating the direct and reflected signal by a second-order and fourth-order polynomial, respectively, based on the well-established SNR model. Compared with other models (K. M. Larson et al., T. Yang et al., this model can improve the Quality of Fit (QoF with little prior knowledge needed and can allow soil permittivity to be estimated from the reconstructed signals. In developing this model, we showed how noise affects the receiver SNR estimation and thus the model performance through simulations under the bare soil assumption. Results showed that the reconstructed signals with a grazing angle of 5°–15° were better for soil moisture retrieval. The QoF was improved by around 45%, which resulted in better estimation of the frequency and phase information. However, we found that the improvement on phase estimation could be neglected. Experimental data collected at Lamasquère, France, were also used to validate the proposed model. The results were compared with the simulation and previous works. It was found that the model could ensure good fitting quality even in the case of irregular SNR variation. Additionally, the soil moisture calculated from the reconstructed signals was about 15% closer in relation to the ground truth measurements. A deeper insight into the Larson model and the proposed model was given at this stage, which formed a possible explanation of this fact. Furthermore, frequency and phase information

Normalization of time-series satellite reflectance data to a standard sun-target-sensor geometry using a semi-empirical model

Science.gov (United States)

Zhao, Yongguang; Li, Chuanrong; Ma, Lingling; Tang, Lingli; Wang, Ning; Zhou, Chuncheng; Qian, Yonggang

2017-10-01

Time series of satellite reflectance data have been widely used to characterize environmental phenomena, describe trends in vegetation dynamics and study climate change. However, several sensors with wide spatial coverage and high observation frequency are usually designed to have large field of view (FOV), which cause variations in the sun-targetsensor geometry in time-series reflectance data. In this study, on the basis of semiempirical kernel-driven BRDF model, a new semi-empirical model was proposed to normalize the sun-target-sensor geometry of remote sensing image. To evaluate the proposed model, bidirectional reflectance under different canopy growth conditions simulated by Discrete Anisotropic Radiative Transfer (DART) model were used. The semi-empirical model was first fitted by using all simulated bidirectional reflectance. Experimental result showed a good fit between the bidirectional reflectance estimated by the proposed model and the simulated value. Then, MODIS time-series reflectance data was normalized to a common sun-target-sensor geometry by the proposed model. The experimental results showed the proposed model yielded good fits between the observed and estimated values. The noise-like fluctuations in time-series reflectance data was also reduced after the sun-target-sensor normalization process.

Semi-empirical fragmentation model of meteoroid motion and radiation during atmospheric penetration

Science.gov (United States)

Revelle, D. O.; Ceplecha, Z.

2002-11-01

A semi-empirical fragmentation model (FM) of meteoroid motion, ablation, and radiation including two types of fragmentation is outlined. The FM was applied to observational data (height as function of time and the light curve) of Lost City, Innisfree and Benešov bolides. For the Lost City bolide we were able to fit the FM to the observed height as function of time with ±13 m and to the observed light curve with ±0.17 magnitude. Corresponding numbers for Innisfree are ±25 m and ±0.14 magnitude, and for Benešov ±46 m and ±0.19 magnitude. We also define apparent and intrinsic values of σ, K, and τ. Using older results and our fit of FM to the Lost City bolide we derived corrections to intrinsic luminous efficiencies expressed as functions of velocity, mass, and normalized air density.

Calculation of stress intensity factors for circumferential semi-elliptical cracks with high aspect ratio in pipes

International Nuclear Information System (INIS)

Zareei, A.; Nabavi, S.M.

2016-01-01

In this paper, stress intensity factors are calculated at the deepest point of an internal circumferential semi-elliptical crack in a pipe subjected to any arbitrary load. Based on the three dimensional finite element analysis, a weight function is proposed for high aspect ratio semi-elliptical cracks in pipes. An effective expression is developed analytically to evaluate the stress intensity factor using the weight function method. For several crack face stress fields and welding residual stress distributions, the weight function is validated against finite element data and those in the literature. Based on the comparison results, it can be concluded that the solution proposed in this paper is effective in engineering applications. - Highlights: • Analysis of internal circumferential semi-elliptical cracks with high aspect ratio in pipes. • A weight function is proposed for the calculation of the stress intensity factors for the deepest point of the crack. • An effective closed form expression is proposed to evaluate the stress intensity factors. • Prediction of stress intensity factors for any applied stress gradients through the wall thickness without any limitations. • A three-dimensional finite element modeling employs to calculate the stress intensity factors for different geometries.

Calculation of the level density parameter using semi-classical approach

International Nuclear Information System (INIS)

Canbula, B.; Babacan, H.

2011-01-01

The level density parameters (level density parameter a and energy shift δ) for back-shifted Fermi gas model have been determined for 1136 nuclei for which complete level scheme is available. Level density parameter is calculated by using the semi-classical single particle level density, which can be obtained analytically through spherical harmonic oscillator potential. This method also enables us to analyze the Coulomb potential's effect on the level density parameter. The dependence of this parameter on energy has been also investigated. Another parameter, δ, is determined by fitting of the experimental level scheme and the average resonance spacings for 289 nuclei. Only level scheme is used for optimization procedure for remaining 847 nuclei. Level densities for some nuclei have been calculated by using these parameter values. Obtained results have been compared with the experimental level scheme and the resonance spacing data.

Conjugal plasmid transfer (pAM beta 1) in Lactobacillus plantarum.

OpenAIRE

Shrago, A W; Chassy, B M; Dobrogosz, W J

1986-01-01

The streptococcal plasmid pAM beta 1 (erythromycin resistance) was transferred via conjugation from Streptococcus faecalis to Lactobacillus plantarum and was transferred among L. plantarum strains. Streptococcus sanguis Challis was transformed with pAM beta 1 isolated from these transconjugants, and transformants harboring intact pAM beta 1 could conjugate the plasmid back to L. plantarum.

Assessment of radiological parameters and patient dose audit using semi-empirical model

International Nuclear Information System (INIS)

Olowookere, C.J.; Onabiyi, B.; Ajumobi, S. A.; Obed, R.I.; Babalola, I. A.; Bamidele, L.

2011-01-01

Risk is associated with all human activities, medical imaging is no exception. The risk in medical imaging is quantified using effective dose. However, measurement of effective dose is rather difficult and time consuming, therefore, energy imparted and entrance surface dose are obtained and converted into effective dose using the appropriate conversion factors. In this study, data on exposure parameters and patient characteristics were obtained during the routine diagnostic examinations for four common types of X-ray procedures. A semi-empirical model involving computer software Xcomp5 was used to determine energy imparted per unit exposure-area product, entrance skin exposure(ESE) and incident air kerma which are radiation dose indices. The value of energy imparted per unit exposure-area product ranges between 0.60 and 1.21x 10 -3 JR -1 cm -2 and entrance skin exposure range from 5.07±1.25 to 36.62±27.79 mR, while the incident air kerma range between 43.93μGy and 265.5μGy. The filtrations of two of the three machines investigated were lower than the standard requirement of CEC for the machines used in conventional radiography. The values of and ESE obtained in the study were relatively lower compared to the published data, indicating that patients irradiated during the routine examinations in this study are at lower health risk. The energy imparted per unit exposure- area product could be used to determine the energy delivered to the patient during diagnostic examinations, and it is an approximate indicator of patient risk.

The effect of electrodes on 11 acene molecular spin valve: Semi-empirical study

Science.gov (United States)

Aadhityan, A.; Preferencial Kala, C.; John Thiruvadigal, D.

2017-10-01

A new revolution in electronics is molecular spintronics, with the contemporary evolution of the two novel disciplines of spintronics and molecular electronics. The key point is the creation of molecular spin valve which consists of a diamagnetic molecule in between two magnetic leads. In this paper, non-equilibrium Green's function (NEGF) combined with Extended Huckel Theory (EHT); a semi-empirical approach is used to analyse the electron transport characteristics of 11 acene molecular spin valve. We examine the spin-dependence transport on 11 acene molecular junction with various semi-infinite electrodes as Iron, Cobalt and Nickel. To analyse the spin-dependence transport properties the left and right electrodes are joined to the central region in parallel and anti-parallel configurations. We computed spin polarised device density of states, projected device density of states of carbon and the electrode element, and transmission of these devices. The results demonstrate that the effect of electrodes modifying the spin-dependence behaviours of these systems in a controlled way. In Parallel and anti-parallel configuration the separation of spin up and spin down is lager in the case of iron electrode than nickel and cobalt electrodes. It shows that iron is the best electrode for 11 acene spin valve device. Our theoretical results are reasonably impressive and trigger our motivation for comprehending the transport properties of these molecular-sized contacts.

Empirical investigation of wind farm blockage effects in Horn Rev 1 offshore wind farm

DEFF Research Database (Denmark)

Mitraszewski, Karol; Hansen, Kurt Schaldemose; Nygaard, Nicolai

We present an empirical study of wind farm blockage effects based on Horns Rev 1 SCADA data. The mean inflow non-uniformities in wind speed are analyzed by calculating the mean power outputs of turbines located along the outer edges of the farm for different wind directions, wind speeds and stabi......We present an empirical study of wind farm blockage effects based on Horns Rev 1 SCADA data. The mean inflow non-uniformities in wind speed are analyzed by calculating the mean power outputs of turbines located along the outer edges of the farm for different wind directions, wind speeds...

Design of a graphite-moderated {sup 241}Am-Li neutron field to simulate reactor spectra

Energy Technology Data Exchange (ETDEWEB)

Tsujimura, N., E-mail: tsujimura.norio@jaea.go.j [Nuclear Fuel Cycle Engineering Laboratories, Japan Atomic Energy Agency, 4-33, Tokai-mura, Ibaraki-ken, 319-1194 (Japan); Yoshida, T. [Nuclear Fuel Cycle Engineering Laboratories, Japan Atomic Energy Agency, 4-33, Tokai-mura, Ibaraki-ken, 319-1194 (Japan)

2010-12-15

A neutron calibration field using {sup 241}Am-Li sources and a moderator was designed to simulate the neutron fields found outside a reactor. The moderating assembly selected for the design calculation consists of a cube of graphite blocks with dimensions of 50 cm by 50 cm by 50 cm, in which the {sup 241}Am-Li sources are placed. Monte Carlo calculations revealed the optimal depth of the source to be 15 cm. This moderated neutron source can be used to provide a test field that has a large number of intermediate energy neutrons with a small portion of MeV component.

Thermal impedance at the interface of contacting bodies: 1-D examples solved by semi-derivatives

Directory of Open Access Journals (Sweden)

Hristov Jordan

2012-01-01

Full Text Available Simple 1-D semi-infinite heat conduction problems enable to demonstrate the potential of the fractional calculus in determination of transient thermal impedances of two bodies with different initial temperatures contacting at the interface ( x = 0 at t = 0 . The approach is purely analytic and uses only semi-derivatives (half-time and semi-integrals in the Riemann-Liouville sense. The example solved clearly reveals that the fractional calculus is more effective in calculation the thermal resistances than the entire domain solutions.

Empirical Bayes Estimation of Semi-parametric Hierarchical Mixture Models for Unbiased Characterization of Polygenic Disease Architectures

Directory of Open Access Journals (Sweden)

Jo Nishino

2018-04-01

Full Text Available Genome-wide association studies (GWAS suggest that the genetic architecture of complex diseases consists of unexpectedly numerous variants with small effect sizes. However, the polygenic architectures of many diseases have not been well characterized due to lack of simple and fast methods for unbiased estimation of the underlying proportion of disease-associated variants and their effect-size distribution. Applying empirical Bayes estimation of semi-parametric hierarchical mixture models to GWAS summary statistics, we confirmed that schizophrenia was extremely polygenic [~40% of independent genome-wide SNPs are risk variants, most within odds ratio (OR = 1.03], whereas rheumatoid arthritis was less polygenic (~4 to 8% risk variants, significant portion reaching OR = 1.05 to 1.1. For rheumatoid arthritis, stratified estimations revealed that expression quantitative loci in blood explained large genetic variance, and low- and high-frequency derived alleles were prone to be risk and protective, respectively, suggesting a predominance of deleterious-risk and advantageous-protective mutations. Despite genetic correlation, effect-size distributions for schizophrenia and bipolar disorder differed across allele frequency. These analyses distinguished disease polygenic architectures and provided clues for etiological differences in complex diseases.

The semi-Markov process. Generalizations and calculation rules for application in the analysis of systems

International Nuclear Information System (INIS)

Hirschmann, H.

1983-06-01

The consequences of the basic assumptions of the semi-Markov process as defined from a homogeneous renewal process with a stationary Markov condition are reviewed. The notion of the semi-Markov process is generalized by its redefinition from a nonstationary Markov renewal process. For both the nongeneralized and the generalized case a representation of the first order conditional state probabilities is derived in terms of the transition probabilities of the Markov renewal process. Some useful calculation rules (regeneration rules) are derived for the conditional state probabilities of the semi-Markov process. Compared to the semi-Markov process in its usual definition the generalized process allows the analysis of a larger class of systems. For instance systems with arbitrarily distributed lifetimes of their components can be described. There is also a chance to describe systems which are modified during time by forces or manipulations from outside. (Auth.)

Neutron radiative capture by the 241Am nucleus in the energy range 1 keV-20 MeV

International Nuclear Information System (INIS)

Zolotarev, K.I.; Ignatyuk, A.V.; Tolstikov, V.A.; Tertychnyj, G.Ya.

1998-01-01

Production of high actinides leads to many technological problems in the nuclear power. The 241 Am(n,γ) 242 Am reaction is one of the sources of high actinide buildup. So a knowledge of the radiative capture cross-section of 241 Am for neutron energies up to 20 MeV is of considerable important for present day fission reactors and future advanced reactors. The main goal of this paper is the evaluation of the excitation function for the reaction 241 Am(n,γ) 242 Am in the energy range 1 keV-20 MeV. The evaluation was done on the basis of analysed experimental data, data from theoretical model calculations and systematic predictions for 14.5 MeV and 20 MeV. Data from the present evaluation are compared with the cross-section values given in the evaluations carried out earlier. (author)

Empire-3.2 Malta. Modular System for Nuclear Reaction Calculations and Nuclear Data Evaluation. User's Manual

International Nuclear Information System (INIS)

Herman, M.; Capote, R.; Sin, M.

2013-08-01

EMPIRE is a modular system of nuclear reaction codes, comprising various nuclear models, and designed for calculations over a broad range of energies and incident particles. The system can be used for theoretical investigations of nuclear reactions as well as for nuclear data evaluation work. Photons, nucleons, deuterons, tritons, helions ( 3 He), α's, and light or heavy ions can be selected as projectiles. The energy range starts just above the resonance region in the case of a neutron projectile, and extends up to few hundred MeV for heavy ion induced reactions. The code accounts for the major nuclear reaction models, such as optical model, Coupled Channels and DWBA (ECIS06 and OPTMAN), Multi-step Direct (ORION + TRISTAN), NVWY Multi-step Compound, exciton model (PCROSS), hybrid Monte Carlo simulation (DDHMS), and the full featured Hauser-Feshbach model including width fluctuations and the optical model for fission. Heavy ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A comprehensive library of input parameters based on the RIPL-3 library covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers, and γ-ray strength functions. Effects of the dynamic deformation of a fast rotating nucleus can be taken into account in the calculations (BARFIT, MOMFIT). The results can be converted into the ENDF-6 format using the accompanying EMPEND code. Modules of the ENDF Utility Codes and the ENDF Pre-Processing codes are applied for ENDF file verification. The package contains the full EXFOR library of experimental data in computational format C4 that are automatically retrieved during the calculations. EMPIRE contains the resonance module that retrieves data from the electronic version of the Atlas of Neutron Resonances by Mughabghab (not provided with the EMPIRE distribution), to produce resonance section and related covariances for the

QUANTITATIVE ANALYSIS OF RELATIONSHIP STRUCTURE AND ANIONIC SURFACTANT MICELLE CONCENTRATION CRITIC WITH SEMIEMPIRIS AM1

Directory of Open Access Journals (Sweden)

Eva Vaulina Yulistia Delsy

2017-05-01

Full Text Available This research determines the mathematical equation which calculate the Concentration Micelle Critic theoretical anionic surfactant. The research was conducted the depiction of each surfactant anionic three-dimensional compound models, followed by optimizing the model structure anionic surfactant by using AM1 calculation method. Furthermore the calculation of descriptors (QSPR method, then it was analyzed statistically using Multiple Linear Regression (MLR. The results of statistical calculations showed that to calculate the theoretical CMC anionic surfactant can use the QSPR equation: log CMC = 4.157+0.118qC1+7.698qC2+0.425α–0.010µ-0.129RD–0.138 log P+0.021BM–0.034Avdw, n = 100 ; r = 0.927 ; r2 = 0.860 ; SE = 0.352 ; F= 30.888 ; PRESS = 23.506

19F-nuclear magnetic resonance spectroscopy as a tool to ...

African Journals Online (AJOL)

Molecular modeling studies were performed in vacuum phase, employing empirical force fields and semi-empirical quantum theory using AM1 Hamiltonian. Results: Complex formation caused separation of the fluorine peaks that can be assigned to the two enantiomers of fluoxetine hydrochloride. Molecular modeling data ...

Theoretical Research Progress in High-Velocity/Hypervelocity Impact on Semi-Infinite Targets

Directory of Open Access Journals (Sweden)

Yunhou Sun

2015-01-01

Full Text Available With the hypervelocity kinetic weapon and hypersonic cruise missiles research projects being carried out, the damage mechanism for high-velocity/hypervelocity projectile impact on semi-infinite targets has become the research keystone in impact dynamics. Theoretical research progress in high-velocity/hypervelocity impact on semi-infinite targets was reviewed in this paper. The evaluation methods for critical velocity of high-velocity and hypervelocity impact were summarized. The crater shape, crater scaling laws and empirical formulae, and simplified analysis models of crater parameters for spherical projectiles impact on semi-infinite targets were reviewed, so were the long rod penetration state differentiation, penetration depth calculation models for the semifluid, and deformed long rod projectiles. Finally, some research proposals were given for further study.

Calculated fission properties of the heaviest elements

International Nuclear Information System (INIS)

Moeller, P.; Nix, J.R.; Swiatecki, W.J.

1986-09-01

A quantitative calculation is presented that shows where high-kinetic-energy symmetric fission occurs and why it is associated with a sudden and large decrease in fission half-lives. The study is based on calculations of potential-energy surfaces in the macroscopic-microscopic model and a semi-empirical model for the nuclear inertia. For the macroscopic part a Yukawa-plus-exponential model is used and for the microscopic part a folded-Yukawa single-particle potential is used. The three-quadratic-surface parameterization generates shapes for which the potential-energy surfaces are calculated. The use of this parameterization and the use of the finite-range macroscopic model allows for the study of two touching spheres and similar shapes. The results of the calculations in terms of potential-energy surfaces and fission half-lives are presented for heavy even nuclei. The surfaces are displayed in the form of contour diagrams as functions of two moments of the shape. 53 refs., 15 figs., 1 tab

a Semi-Empirical Topographic Correction Model for Multi-Source Satellite Images

Science.gov (United States)

Xiao, Sa; Tian, Xinpeng; Liu, Qiang; Wen, Jianguang; Ma, Yushuang; Song, Zhenwei

2018-04-01

Topographic correction of surface reflectance in rugged terrain areas is the prerequisite for the quantitative application of remote sensing in mountainous areas. Physics-based radiative transfer model can be applied to correct the topographic effect and accurately retrieve the reflectance of the slope surface from high quality satellite image such as Landsat8 OLI. However, as more and more images data available from various of sensors, some times we can not get the accurate sensor calibration parameters and atmosphere conditions which are needed in the physics-based topographic correction model. This paper proposed a semi-empirical atmosphere and topographic corrction model for muti-source satellite images without accurate calibration parameters.Based on this model we can get the topographic corrected surface reflectance from DN data, and we tested and verified this model with image data from Chinese satellite HJ and GF. The result shows that the correlation factor was reduced almost 85 % for near infrared bands and the classification overall accuracy of classification increased 14 % after correction for HJ. The reflectance difference of slope face the sun and face away the sun have reduced after correction.

Optical properties of 1T and 2H phases of TaS2 and TaSe2

Indian Academy of Sciences (India)

10] have observed a phase transition to the H phase induced by a STM tip in ... Several semi-empirical band structure and ligand field models have been ... and Yoffe [12] have applied the semi-empirical tight binding (TB) method to calculate.

Electromagnetic field modeling and ion optics calculations for a continuous-flow AMS system

International Nuclear Information System (INIS)

Han, B.X.; Reden, K.F. von; Roberts, M.L.; Schneider, R.J.; Hayes, J.M.; Jenkins, W.J.

2007-01-01

A continuous-flow 14 C AMS (CFAMS) system is under construction at the NOSAMS facility. This system is based on a NEC Model 1.5SDH-1 0.5 MV Pelletron accelerator and will utilize a combination of a microwave ion source (MIS) and a charge exchange canal (CXC) to produce negative carbon ions from a continuously flowing stream of CO 2 gas. For high-efficiency transmission of the large emittance, large energy-spread beam from the ion source unit, a large-acceptance and energy-achromatic injector consisting of a 45 o electrostatic spherical analyzer (ESA) and a 90 o double-focusing magnet has been designed. The 45 o ESA is rotatable to accommodate a 134-sample MC-SNICS as a second ion source. The high-energy achromat (90 o double focusing magnet and 90 o ESA) has also been customized for large acceptance. Electromagnetic field modeling and ion optics calculations of the beamline were done with Infolytica MagNet, ElecNet, and Trajectory Evaluator. PBGUNS and SIMION were used for the modeling of ion source unit

EMPIRE-II statistical model code for nuclear reaction calculations

Energy Technology Data Exchange (ETDEWEB)

Herman, M [International Atomic Energy Agency, Vienna (Austria)

2001-12-15

EMPIRE II is a nuclear reaction code, comprising various nuclear models, and designed for calculations in the broad range of energies and incident particles. A projectile can be any nucleon or Heavy Ion. The energy range starts just above the resonance region, in the case of neutron projectile, and extends up to few hundreds of MeV for Heavy Ion induced reactions. The code accounts for the major nuclear reaction mechanisms, such as optical model (SCATB), Multistep Direct (ORION + TRISTAN), NVWY Multistep Compound, and the full featured Hauser-Feshbach model. Heavy Ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers (BARFIT), moments of inertia (MOMFIT), and {gamma}-ray strength functions. Effects of the dynamic deformation of a fast rotating nucleus can be taken into account in the calculations. The results can be converted into the ENDF-VI format using the accompanying code EMPEND. The package contains the full EXFOR library of experimental data. Relevant EXFOR entries are automatically retrieved during the calculations. Plots comparing experimental results with the calculated ones can be produced using X4TOC4 and PLOTC4 codes linked to the rest of the system through bash-shell (UNIX) scripts. The graphic user interface written in Tcl/Tk is provided. (author)

Improved MOX fuel calculations using new Pu-239, Am-241 and Pu-240 evaluations

International Nuclear Information System (INIS)

Noguere, G.; Bouland, O.; Bernard, D.; Leconte, P.; Blaise, P.; Peneliau, Y.; Vidal, J.F.; Saint Jean, C. de; Leal, L.; Schilleebeeckx, P.; Kopecky, S.; Lampoudis, C.

2013-01-01

Several studies based on the JEFF-3.1.1 nuclear data library show a systematic over-estimation of the critical keff for core configurations of MOX fuel assemblies. The present work investigates possible improvements of the C/E results by using new evaluations for Am-241, Pu-239 and Pu-240. The work reported in this paper demonstrates the performances of the new Am-241 evaluation based on capture and transmission data measured at the IRMM. For Pu-239, the new evaluation, established in the frame of the WPEC/SG-34, is able to explain a systematic discrepancy observed between different EOLE experiments. The combination of the Am-241 and Pu-239 evaluations demonstrates the necessity to improve the radiation width of the first resonance of Pu-240

New semi-empirical formula for α-decay half-lives of the heavy and superheavy nuclei

Energy Technology Data Exchange (ETDEWEB)

Manjunatha, H.C. [Government College for Women, Department of Physics, Kolar, Karnataka (India); Sridhar, K.N. [Government First Grade College, Department of Physics, Kolar, Karnataka (India)

2017-07-15

We have succesfully formulated the semi-empirical formula for α-decay half-lives of heavy and superheavy nuclei for different isotopes of the wide atomic-number range 94 < Z < 136. We have considered 2627 isotopes of heavy and superheavy nuclei for the fitting. The value produced by the present formula is compared with that of experiments and other eleven models, i.e. ImSahu, Sahu, Royer10, VS2, UNIV2, SemFIS2, WKB. Sahu16, Densov, VSS and Royer formula. This formula is exclusively for heavy and superheavy nuclei. α-decay is one of the dominant decay mode of superheavy nucleus. By identifying the α-decay mode superheavy nuclei can be detected. This formula helps in predicting the α-decay chains of superheavy nuclei. (orig.)

Empirical Formulas for Calculation of Negative Pressure Difference in Vacuum Pipelines

Directory of Open Access Journals (Sweden)

Marek Kalenik

2015-10-01

Full Text Available The paper presents the analysis of results of empirical investigations of a negative pressure difference in vacuum pipelines with internal diameters of 57, 81, 102 mm. The investigations were performed in an experimental installation of a vacuum sewage system, built in a laboratory hall on a scale of 1:1. The paper contains a review of the literature concerning two-phase flows (liquid-gas in horizontal, vertical and diagonal pipelines. It presents the construction and working principles of the experimental installation of vacuum sewage system in steady and unsteady conditions during a two-phase flow of water and air. It also presents a methodology for determination of formula for calculation of a negative pressure difference in vacuum pipelines. The results obtained from the measurements of the negative pressure difference Δpvr in the vacuum pipelines were analyzed and compared with the results of calculations of the negative pressure difference Δpvr, obtained from the determined formula. The values of the negative pressure difference Δpvr calculated for the vacuum pipelines with internal diameters of 57, 81, and 102 mm with the use of Formula (19 coincide with the values of Δpvr measured in the experimental installation of a vacuum sewage system. The dependence of the negative pressure difference Δpvr along the length of the vacuum pipelines on the set negative pressure in the vacuum container pvzp is linear. The smaller the vacuum pipeline diameter, the greater the negative pressure difference Δpvr is along its length.

A simple semi-empirical way of accounting for the contribution of pair production process to the efficiency of Ge detectors

International Nuclear Information System (INIS)

Sudarshan, M.; Singh, R.

1991-01-01

By considering the data for a 38cm 3 Ge(Li) detector from E γ = 319.80 to 2598.80 keV, and for a 68 cm 3 HPGe detector from E γ = 223.430 to 3253.610 keV, it has been demonstrated that the contribution of the pair production process to the full energy peak efficiency (FEPE) of germanium detectors can be quite adequately accounted for in a semi-empirical way. (author)

Bacillus subtilis generates a major specific deletion in pAM beta 1.

OpenAIRE

van der Lelie, D; Venema, G

1987-01-01

pAM beta 1, a 26.5-kilobase plasmid originally isolated from Streptococcus faecalis, was conjugally transferred from Streptococcus lactis to Bacillus subtilis. No conjugal transfer of pAM beta 1 from B. subtilis to S. lactis was observed. In addition, pAM beta 1 which had been reintroduced in S. lactis after cycling through B. subtilis had lost its conjugal transferability to Streptococcus cremoris, although under the same conditions noncycled pAM beta 1 was transferred at high efficiency. Re...

Model calculations of the interaction of two parallel antiaromatic 4n π-electron systems

Science.gov (United States)

Böhm, Michael C.; Bickert, Peter; Hafner, Klaus; Boekelheide, V.

1984-01-01

The nature of the interaction between decks of a pentalene dimer and an s-indacene dimer has been studied by semi-empirical MNDO/1 and MINDO/3 calculations for distances between decks of from 5 Å to 2 Å. In contradiction to qualitative predictions from a frontier orbital analysis, it is found that the 4n-4n π-electron interaction between decks for such dimers is destabilizing for distances exceeding about 2.5 Å. PMID:16593458

Environmental Effects of Irrigation in Arid and Semi-Arid Regions Efectos Ambientales del Riego en Regiones Áridas y Semi-Áridas en América Latina

Directory of Open Access Journals (Sweden)

Alicia Fernández Cirelli

2009-12-01

Full Text Available This article reviews the state of the art with respect to the environmental effects of irrigated agriculture on water and soil quality in arid and semi-arid regions on a field scale. Information is scarce and fragmentary. Examples in selected areas of other arid and semi-arid regions in the world clearly show the importance of studying the environmental impact of irrigation practices on water and soil quality. Studies mainly refer to waterlogging and salinization. As regards agrochemicals, fertilizers have been taken into account through nitrate leaching. The impact of micropollutants such as pesticides and heavy metals on water and soil quality is studied mainly by modeling. Pharmaceutical compounds emerge as pollutants when wastewater is used for irrigation without any previous treatment, situation which is now the object of new studies. There is an obvious need to study in-depth knowledge related to appropriate technologies for the use, treatment, and reuse of wastewater which is a valuable resource in arid and semi-arid regions.En este trabajo se presenta una revisión del estado del arte relativo a los efectos ambientales de la agricultura bajo riego en la calidad del agua y de los suelos en regiones semiáridas y áridas de América Latina a escala de campo. La información relevada es escasa y fragmentaria. Ejemplos en áreas seleccionadas de otras regiones del mundo muestran claramente la importancia del estudio del impacto ambiental de las prácticas de riego en la calidad de agua y del suelo. La mayor parte de los estudios se refieren a anegamiento y salinización de suelos. En relación a los agroquímicos, los fertilizantes han recibido mayor atención, en particular considerando la lixiviación de nitratos. El impacto de los microcontaminantes, como los pesticidas o los metales pesados, se ha estudiado mayormente a través de la aplicación de modelos. Los compuestos farmacéuticos surgen como contaminantes cuando las aguas servidas

Thermal conductivities of (ZrxPu(1-x)/2Am(1-x)/2)N solid solutions

International Nuclear Information System (INIS)

Nishi, Tsuyoshi; Takano, Masahide; Akabori, Mitsuo; Arai, Yasuo

2011-01-01

The thermal conductivity of Zr-based transuranium (TRU) nitride solid solutions is important for designing subcritical cores in nitride-fueled ADS. Some results have been reported concerning the thermal conductivities of (Zr,Pu)N. However, there have been no experimental data on the thermal conductivities of Zr-based nitride solid solutions containing MA. In this study, the authors prepared sintered samples of (Zr x Pu (1-x)/2 Am (1-x)/2) N (x=0.0, 0.58, 0.80) solid solutions. The thermal diffusivity and heat capacity of (Zr x Pu (1-x)/2 Am (1-x)/2) N solid solutions were measured using a laser flash method and drop calorimetry, respectively. Thermal conductivities were determined from the measured thermal diffusivities, heat capacities and bulk densities over a temperature range of 473 to 1473 K. The thermal conductivities of (Zr 0.58 Pu 0.21 Am 0.21 )N and (Zr 0.80 Pu 0.10 Am 0.10 )N solid solutions were found to be higher than that of (Pu 0.5 Am 0.5 )N due to the high thermal conductivity of ZrN as the principal component, although they were lower than that of ZrN due to the impurifying effect of the transuranium elements. Thus, the thermal conductivities of (Zr x Pu (1-x)/2 Am (1-x)/2) N solid solutions increased with increasing ZrN concentration. Moreover, in order to help to promote the design study of nitride-fueled ADS, the thermal conductivity of the (Zr x Pu (1-x)/2 Am (1-x)/2) N solid solutions were fitted to an equation using the least squares method. (author)

12 CFR 502.26 - How does OTS calculate the semi-annual assessment for savings and loan holding companies?

Science.gov (United States)

2010-01-01

... assessment for savings and loan holding companies? 502.26 Section 502.26 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY ASSESSMENTS AND FEES Assessments Savings and Loan Holding Companies-Calculation of Assessments § 502.26 How does OTS calculate the semi-annual assessment for savings and loan...

Calculation of the viscosity of nuclear waste glass systems

International Nuclear Information System (INIS)

Shah, R.; Behrman, E.C.; Oksoy, D.

1990-01-01

Viscosity is one of the most important processing parameters and one of the most difficult to calculate theoretically, particularly for multicomponent systems like nuclear waste glasses. Here, the authors propose a semi-empirical approach based on the Fulcher equation, involving identification of key variables, for which coefficients are then determined by regression analysis. Results are presented for two glass systems, and compared to results of previous workers and to experiment. The authors also sketch a first-order statistical mechanical perturbation theory calculation for the effects on viscosity of a change in composition of the melt

Measurement and correlation study of silymarin solubility in supercritical carbon dioxide with and without a cosolvent using semi-empirical models and back-propagation artificial neural networks

Directory of Open Access Journals (Sweden)

Gang Yang

2017-09-01

Full Text Available The solubility data of compounds in supercritical fluids and the correlation between the experimental solubility data and predicted solubility data are crucial to the development of supercritical technologies. In the present work, the solubility data of silymarin (SM in both pure supercritical carbon dioxide (SCCO2 and SCCO2 with added cosolvent was measured at temperatures ranging from 308 to 338 K and pressures from 8 to 22 MPa. The experimental data were fit with three semi-empirical density-based models (Chrastil, Bartle and Mendez-Santiago and Teja models and a back-propagation artificial neural networks (BPANN model. Interaction parameters for the models were obtained and the percentage of average absolute relative deviation (AARD% in each calculation was determined. The correlation results were in good agreement with the experimental data. A comparison among the four models revealed that the experimental solubility data were more fit with the BPANN model with AARDs ranging from 1.14% to 2.15% for silymarin in pure SCCO2 and with added cosolvent. The results provide fundamental data for designing the extraction of SM or the preparation of its particle using SCCO2 techniques.

Antifungal drugs as corrosion inhibitors for aluminium in 0.1 M HCl

Energy Technology Data Exchange (ETDEWEB)

Obot, I.B. [Department of Chemistry, Faculty of Science, University of Uyo, Uyo (Nigeria)], E-mail: proffoime@yahoo.com; Obi-Egbedi, N.O. [Department of Chemistry, University of Ibadan, Ibadan (Nigeria); Umoren, S.A. [Department of Chemistry, Faculty of Science, University of Uyo, Uyo (Nigeria)

2009-08-15

The inhibitive capabilities of Clotrimazole (CTM) and Fluconazole (FLC), two antifungal drugs, on the electrochemical corrosion of aluminium in 0.1 M HCl solution has been studied using weight loss measurements at 30 and 50 deg. C. The results indicate that both compound act as inhibitors in the acidic corrodent. At constant acid concentration, the inhibition efficiency (%I) increased with increase in the concentration of the inhibitors. Increase in temperature increased the corrosion rate in the absence and presence of the inhibitors but decreased the inhibition efficiency. CTM and FLC adsorbed on the surface of aluminium according to the Langmuir adsorption isotherm model at all the concentrations and temperatures studied. Phenomenon of physical adsorption is proposed from the activation parameter obtained. Thermodynamic parameters reveal that the adsorption process is spontaneous. The reactivity of these compounds was analyzed through theoretical calculations based on AM1 semi-empirical method to explain the different efficiencies of these compounds as corrosion inhibitors. CTM was found to be a better inhibitor than FLC.

Empirical Music Aesthetics

DEFF Research Database (Denmark)

Grund, Cynthia M.

The toolbox for empirically exploring the ways that artistic endeavors convey and activate meaning on the part of performers and audiences continues to expand. Current work employing methods at the intersection of performance studies, philosophy, motion capture and neuroscience to better understand...... musical performance and reception is inspired by traditional approaches within aesthetics, but it also challenges some of the presuppositions inherent in them. As an example of such work I present a research project in empirical music aesthetics begun last year and of which I am a team member....

Semi-analytic techniques for calculating bubble wall profiles

International Nuclear Information System (INIS)

Akula, Sujeet; Balazs, Csaba; White, Graham A.

2016-01-01

We present semi-analytic techniques for finding bubble wall profiles during first order phase transitions with multiple scalar fields. Our method involves reducing the problem to an equation with a single field, finding an approximate analytic solution and perturbing around it. The perturbations can be written in a semi-analytic form. We assert that our technique lacks convergence problems and demonstrate the speed of convergence on an example potential. (orig.)

Derivation of a semi-empirical formula for the quantum efficiency of forward secondary electron emission from γ-irradiated metals. 2

International Nuclear Information System (INIS)

Nakamura, Masamoto; Katoh, Yoh

1994-01-01

An empirical formula for the quantum efficiency of electrons irradiated with 60 Co γ-rays was reported in a previous paper, but its physical meaning was not made clear. Then, a simple model was assumed, from which a formula for calculating the efficiency was theoretically derived. Some parameters in the formula were determined so that the calculated results might fit the experimental data. The above empirical formula was shown to be the same as the formula physically derived this time. Results from the semiempirical formula and experimental data for Al and Pb sample were in agreement within the limits of 5%. (author)

Fission in Empire-II version 2.19 beta1, Lodi

International Nuclear Information System (INIS)

Sin, M.

2003-01-01

This is a description of the fission model implemented presently in EMPIRE-II. This package offers two ways to calculate the fission probability selected by parameters in the optional input. Fission barriers, fission transmission coefficients, fission cross sections and fission files are calculated

A control-oriented real-time semi-empirical model for the prediction of NOx emissions in diesel engines

International Nuclear Information System (INIS)

D’Ambrosio, Stefano; Finesso, Roberto; Fu, Lezhong; Mittica, Antonio; Spessa, Ezio

2014-01-01

Highlights: • New semi-empirical correlation to predict NOx emissions in diesel engines. • Based on a real-time three-zone diagnostic combustion model. • The model is of fast application, and is therefore suitable for control-oriented applications. - Abstract: The present work describes the development of a fast control-oriented semi-empirical model that is capable of predicting NOx emissions in diesel engines under steady state and transient conditions. The model takes into account the maximum in-cylinder burned gas temperature of the main injection, the ambient gas-to-fuel ratio, the mass of injected fuel, the engine speed and the injection pressure. The evaluation of the temperature of the burned gas is based on a three-zone real-time diagnostic thermodynamic model that has recently been developed by the authors. Two correlations have also been developed in the present study, in order to evaluate the maximum burned gas temperature during the main combustion phase (derived from the three-zone diagnostic model) on the basis of significant engine parameters. The model has been tuned and applied to two diesel engines that feature different injection systems of the indirect acting piezoelectric, direct acting piezoelectric and solenoid type, respectively, over a wide range of steady-state operating conditions. The model has also been validated in transient operation conditions, over the urban and extra-urban phases of an NEDC. It has been shown that the proposed approach is capable of improving the predictive capability of NOx emissions, compared to previous approaches, and is characterized by a very low computational effort, as it is based on a single-equation correlation. It is therefore suitable for real-time applications, and could also be integrated in the engine control unit for closed-loop or feed-forward control tasks

The calculation of proton chemical shifts in hydrocarbons

Energy Technology Data Exchange (ETDEWEB)

Abraham, Raymond J [Liverpool Univ. (United Kingdom). Dept. of Chemistry

1994-12-31

Novel extension of the CHARGE3 semi-empirical calculation of the partial atomic charges in molecules are described which allow the accurate calculation of the proton chemical shifts of a variety of acyclic alkanes. This simple scheme predicts the proton chemical shifts of all the simple alkanes, cyclohexane and methyl cyclohexanes, norbornane, trans-decalin and trans perhydrophenanthrene, comprising a range of chemical shifts from 0.3 to 2.2 {delta} with the known substituent chemical shifts of other functional groups this could allow the general prediction of proton chemical shifts in a simple and useful format. (author) 13 refs., 2 figs.

Empirical rate equation model and rate calculations of hydrogen generation for Hanford tank waste

International Nuclear Information System (INIS)

HU, T.A.

1999-01-01

Empirical rate equations are derived to estimate hydrogen generation based on chemical reactions, radiolysis of water and organic compounds, and corrosion processes. A comparison of the generation rates observed in the field with the rates calculated for twenty eight tanks shows agreement within a factor of two to three

A simple semi-empirical technique for apportioning the impact of roadways on air quality in an urban neighbourhood

Science.gov (United States)

Elangasinghe, M. A.; Dirks, K. N.; Singhal, N.; Costello, S. B.; Longley, I.; Salmond, J. A.

2014-02-01

Air pollution from the transport sector has a marked effect on human health, so isolating the pollutant contribution from a roadway is important in understanding its impact on the local neighbourhood. This paper proposes a novel technique based on a semi-empirical air pollution model to quantify the impact from a roadway on the air quality of a local neighbourhood using ambient records of a single air pollution monitor. We demonstrate the proposed technique using a case study, in which we quantify the contribution from a major highway with respect to the local background concentration in Auckland, New Zealand. Comparing the diurnal variation of the model-separated background contribution with real measurements from a site upwind of the highway shows that the model estimates are reliable. Amongst all of the pollutants considered, the best estimations of the background were achieved for nitrogen oxides. Although the multi-pronged approach worked well for predominantly vehicle-related pollutants, it could not be used effectively to isolate emissions of PM10 due to the complex and less predictable influence of natural sources (such as marine aerosols). The proposed approach is useful in situations where ambient records from an upwind background station are not available (as required by other techniques) and is potentially transferable to situations such as intersections and arterial roads. Applying this technique to longer time series could help to understand the changes in pollutant concentrations from the road and background sources for different emission scenarios, for different years or seasons. Modelling results also show the potential of such a hybrid semi-empirical models to contribute to our understanding of the physical parameters determining air quality and to validate emissions inventory data.

Comparison of the performance of net radiation calculation models

DEFF Research Database (Denmark)

Kjærsgaard, Jeppe Hvelplund; Cuenca, R.H.; Martinez-Cob, A.

2009-01-01

. The long-wave radiation models included a physically based model, an empirical model from the literature, and a new empirical model. Both empirical models used only solar radiation as required for meteorological input. The long-wave radiation models were used with model calibration coefficients from......Daily values of net radiation are used in many applications of crop-growth modeling and agricultural water management. Measurements of net radiation are not part of the routine measurement program at many weather stations and are commonly estimated based on other meteorological parameters. Daily...... values of net radiation were calculated using three net outgoing long-wave radiation models and compared to measured values. Four meteorological datasets representing two climate regimes, a sub-humid, high-latitude environment and a semi-arid mid-latitude environment, were used to test the models...

Semi-empirical model for the threshold voltage of a double implanted MOSFET and its temperature dependence

Energy Technology Data Exchange (ETDEWEB)

Arora, N D

1987-05-01

A simple and accurate semi-empirical model for the threshold voltage of a small geometry double implanted enhancement type MOSFET, especially useful in a circuit simulation program like SPICE, has been developed. The effect of short channel length and narrow width on the threshold voltage has been taken into account through a geometrical approximation, which involves parameters whose values can be determined from the curve fitting experimental data. A model for the temperature dependence of the threshold voltage for the implanted devices has also been presented. The temperature coefficient of the threshold voltage was found to change with decreasing channel length and width. Experimental results from various device sizes, both short and narrow, show very good agreement with the model. The model has been implemented in SPICE as part of the complete dc model.

Semi-empirical Algorithm for the Retrieval of Ecology-Relevant Water Constituents in Various Aquatic Environments

Directory of Open Access Journals (Sweden)

Robert Shuchman

2009-03-01

Full Text Available An advanced operational semi-empirical algorithm for processing satellite remote sensing data in the visible region is described. Based on the Levenberg-Marquardt multivariate optimization procedure, the algorithm is developed for retrieving major water colour producing agents: chlorophyll-a, suspended minerals and dissolved organics. Two assurance units incorporated by the algorithm are intended to flag pixels with inaccurate atmospheric correction and specific hydro-optical properties not covered by the applied hydro-optical model. The hydro-optical model is a set of spectral cross-sections of absorption and backscattering of the colour producing agents. The combination of the optimization procedure and a replaceable hydro-optical model makes the developed algorithm not specific to a particular satellite sensor or a water body. The algorithm performance efficiency is amply illustrated for SeaWiFS, MODIS and MERIS images over a variety of water bodies.

The calculation of proton and secondary electron stopping powers in liquid water

International Nuclear Information System (INIS)

Marouane, Abdelhak; Inchaouh, Jamal; Ouaskit, Said; Fathi, Ahmed

2012-01-01

The stopping power of energetic protons in liquid water has been calculated using a new model based on different theoretical and semi-empirical approaches. In this model, we consider the relativistic corrections along with the electronic and nuclear stopping power. The present work accounts for the different interactions made with electrons and nuclei inside the target. Interactions of the incident particle with the target's electrons dominate in the high energy regime; in the low energy regime, the interactions of the projectile with the target nuclei contribute importantly and are included in the calculation. We also compute the stopping cross sections and the stopping power of secondary electrons ejected from proton and hydrogen ionization impact, and generated by hydrogen electron loss processes. The consideration of secondary electrons' stopping power can contribute to the study of nano-dosimetry. Our results are in good agreement with existing experimental data. This calculation model can be useful for different applications in medical physics and space radiation health, such as hadron therapy for cancer treatment or radiation protection for astronauts. - Highlights: ► We discussed the stopping cross sections at the Bragg peak region of primary and secondary processes. ► We considered the corrections of incident particle energy focusing on the Rudds semi-empirical model. ► We calculated the electronic and nuclear stopping power, and we deduced the total stopping power. ► We calculated the stopping power of the secondary electrons.

Reference moderator calculated performance for the LANSCE upgrade project

International Nuclear Information System (INIS)

Ferguson, P.D.; Russell, G.J.; Pitcher, E.J.

1995-01-01

The authors have calculated the performance of five moderators of interest to the LANSCE upgrade project. Coupled and decoupled light water and liquid hydrogen moderators in flux-trap geometry surrounded by a neutronically infinite heavy-water cooled beryllium reflector have been studied. Time and energy spectra, as well as semi-empirical fits to the data, are presented. The data has been made available to aid the instrument design and moderator selection process

Am/Cm Vitrification Process: Pretreatment Material Balance Calculations

International Nuclear Information System (INIS)

Smith, F.G.

2001-01-01

This report documents material balance calculations for the pretreatment steps required to prepare the Americium/Curium solution currently stored in Tank 17.1 in the F-Canyon for vitrification. The material balance uses the latest analysis of the tank contents to provide a best estimate calculation of the expected plant operations during the pretreatment process. The material balance calculations primarily follow the material that directly leads to melter feed. Except for vapor products of the denitration reactions and treatment of supernate from precipitation and precipitate washing, the flowsheet does not include side streams such as acid washes of the empty tanks that would go directly to waste. The calculation also neglects tank heels. This report consolidates previously reported results, corrects some errors found in the spreadsheet and provides a more detailed discussion of the calculation basis

An empirical study of ensemble-based semi-supervised learning approaches for imbalanced splice site datasets.

Science.gov (United States)

Stanescu, Ana; Caragea, Doina

2015-01-01

Recent biochemical advances have led to inexpensive, time-efficient production of massive volumes of raw genomic data. Traditional machine learning approaches to genome annotation typically rely on large amounts of labeled data. The process of labeling data can be expensive, as it requires domain knowledge and expert involvement. Semi-supervised learning approaches that can make use of unlabeled data, in addition to small amounts of labeled data, can help reduce the costs associated with labeling. In this context, we focus on the problem of predicting splice sites in a genome using semi-supervised learning approaches. This is a challenging problem, due to the highly imbalanced distribution of the data, i.e., small number of splice sites as compared to the number of non-splice sites. To address this challenge, we propose to use ensembles of semi-supervised classifiers, specifically self-training and co-training classifiers. Our experiments on five highly imbalanced splice site datasets, with positive to negative ratios of 1-to-99, showed that the ensemble-based semi-supervised approaches represent a good choice, even when the amount of labeled data consists of less than 1% of all training data. In particular, we found that ensembles of co-training and self-training classifiers that dynamically balance the set of labeled instances during the semi-supervised iterations show improvements over the corresponding supervised ensemble baselines. In the presence of limited amounts of labeled data, ensemble-based semi-supervised approaches can successfully leverage the unlabeled data to enhance supervised ensembles learned from highly imbalanced data distributions. Given that such distributions are common for many biological sequence classification problems, our work can be seen as a stepping stone towards more sophisticated ensemble-based approaches to biological sequence annotation in a semi-supervised framework.

Semi-empirical simulation of thermoluminescent response under different filter geometries

International Nuclear Information System (INIS)

Shammas, Gabriel Issa Jabra

2006-01-01

Many thermoluminescent materials has been developed and used for photon personal dosimetry but no one has all desired characteristics alone. These characteristics include robustness, high sensitivity, energy photon independence, large range of photon energy detection, good reproducibility, small fading and simple glow curve with peaks above 150 deg C. Calcium Sulfate Dysprosium doped (CaSO 4 :Dy) phosphor Thermoluminescent Dosimeter (TLD) has been used by many laboratories, mainly in Brazil and India. Another interesting phosphor is Calcium Fluoride (CaF 2 ). These phosphor advantages begin to be more required and its disadvantages have became more apparent, in a global market more and more competitive. These phosphors are used in environmental and area monitoring, once they present more sensibility than other phosphors, like LiF:Mg. Theirs mainly disadvantage is a strong energetic dependence response, which must be corrected for theirs application in the field, where photon radiation is unknown a priori. An interesting way do make this correction in orthogonal incidence of the radiation on the phosphor is to interject a plane leaked filter between the beam and the phosphor. In order to reduce the energetic dependence on any incidence angle, reducing the field dose measurement uncertainty too, this work presents a simulation study on spherical filter geometries. It was simulated photon irradiations with Gamma rays of 60 Co and x-rays of 33; 48 and 118 keV, on many incidence angles from zero to ninety degrees. These semi-empirical computational simulations using finite differences in three dimensions were done in spherical coordinates. The results pointed out the best filter thicknesses and widths, in order to optimize the correction on energetic dependence. (author)

Semi-Empiric Algorithm for Assessment of the Vehicle Mobility

Directory of Open Access Journals (Sweden)

Ticusor CIOBOTARU

2009-12-01

Full Text Available The mobility of military vehicles plays a key role in operation. The ability to reach the desired area in war theatre represents the most important condition for a successful accomplishment of the mission for military vehicles. The off-road vehicles face a broad spectrum of terrains to cross. These terrains differ by geometry and the soil characteristics.NATO References Mobility Model (NRMM software is based on empirical relationship between the terrain characteristics, running conditions and vehicles design. The paper presents the main results of a comparative mobility analysis for M1 and HMMWV vehicles obtained using NRMM.

Distribution of the octopamine receptor AmOA1 in the honey bee brain.

Directory of Open Access Journals (Sweden)

Irina Sinakevitch

2011-01-01

Full Text Available Octopamine plays an important role in many behaviors in invertebrates. It acts via binding to G protein coupled receptors located on the plasma membrane of responsive cells. Several distinct subtypes of octopamine receptors have been found in invertebrates, yet little is known about the expression pattern of these different receptor subtypes and how each subtype may contribute to different behaviors. One honey bee (Apis mellifera octopamine receptor, AmOA1, was recently cloned and characterized. Here we continue to characterize the AmOA1 receptor by investigating its distribution in the honey bee brain. We used two independent antibodies produced against two distinct peptides in the carboxyl-terminus to study the distribution of the AmOA1 receptor in the honey bee brain. We found that both anti-AmOA1 antibodies revealed labeling of cell body clusters throughout the brain and within the following brain neuropils: the antennal lobes; the calyces, pedunculus, vertical (alpha, gamma and medial (beta lobes of the mushroom body; the optic lobes; the subesophageal ganglion; and the central complex. Double immunofluorescence staining using anti-GABA and anti-AmOA1 receptor antibodies revealed that a population of inhibitory GABAergic local interneurons in the antennal lobes express the AmOA1 receptor in the cell bodies, axons and their endings in the glomeruli. In the mushroom bodies, AmOA1 receptors are expressed in a subpopulation of inhibitory GABAergic feedback neurons that ends in the visual (outer half of basal ring and collar regions and olfactory (lip and inner basal ring region calyx neuropils, as well as in the collar and lip zones of the vertical and medial lobes. The data suggest that one effect of octopamine via AmOA1 in the antennal lobe and mushroom body is to modulate inhibitory neurons.

Overexpression of AmRosea1 Gene Confers Drought and Salt Tolerance in Rice

Directory of Open Access Journals (Sweden)

Mingzhu Dou

2016-12-01

Full Text Available Ectopic expression of the MYB transcription factor of AmROSEA1 from Antirrhinum majus has been reported to change anthocyanin and other metabolites in several species. In this study, we found that overexpression of AmRosea1 significantly improved the tolerance of transgenic rice to drought and salinity stresses. Transcriptome analysis revealed that a considerable number of stress-related genes were affected by exogenous AmRosea1 during both drought and salinity stress treatments. These affected genes are involved in stress signal transduction, the hormone signal pathway, ion homeostasis and the enzymes that remove peroxides. This work suggests that the AmRosea1 gene is a potential candidate for genetic engineering of crops.

Theoretical Study of the Kinetics of the Pyrolytic Elimination Reaction of Ethyl Chloride

Directory of Open Access Journals (Sweden)

Isaiah Ajibade Adejoro

2010-01-01

Full Text Available The products of the gas-phase elimination of ethyl chloride are hydrogen chloride and ethane. Using AM1, MNDO and PM3 Hamiltonians of quantum mechanical computer code called MOPAC, a procedure for the kinetics and computation of the Arrhenius parameters for the pyrolytic elimination reaction of ethyl chloride was devised in order to evaluate the predictive ability of the three Hamiltonians used. The first-order rate coefficient for the three Hamiltonians are 1.15x10-8s-1, 4.55x10-15s-1 and 5.36x10-4s-1 for AM1, MNDO and PM3 respectively. The results obtained showed that the rate constant for the computed Arrhenius parameters compare well with the experimental values in the literature, thus showing that the computational procedure adequately simulates experimental results; also the semi-empirical AMI calculation has the best predictive ability with experiment followed by PM3 while MNDO has the least.

A split-target technique in determining the dE/dX of 1.0-5.0 MeV tritium in A1, Ni and Au

International Nuclear Information System (INIS)

Labor, M.I.W.

1986-06-01

The energy loss of 1.0 to 5.0 MeV tritium in aluminium, nickel and gold have been measured by a split-target technique. The data have been analysed by integrating an analytical expression for the variation of dE/dX with energy. The results are compared with semi-empirical calculations and with previously determined values. (author)

Band structure calculation of GaSe-based nanostructures using empirical pseudopotential method

International Nuclear Information System (INIS)

Osadchy, A V; Obraztsova, E D; Volotovskiy, S G; Golovashkin, D L; Savin, V V

2016-01-01

In this paper we present the results of band structure computer simulation of GaSe- based nanostructures using the empirical pseudopotential method. Calculations were performed using a specially developed software that allows performing simulations using cluster computing. Application of this method significantly reduces the demands on computing resources compared to traditional approaches based on ab-initio techniques and provides receiving the adequate comparable results. The use of cluster computing allows to obtain information for structures that require an explicit account of a significant number of atoms, such as quantum dots and quantum pillars. (paper)

Calculation and Identification of the Aerodynamic Parameters for Small-Scaled Fixed-Wing UAVs

Directory of Open Access Journals (Sweden)

Jieliang Shen

2018-01-01

Full Text Available The establishment of the Aircraft Dynamic Model (ADM constitutes the prerequisite for the design of the navigation and control system, but the aerodynamic parameters in the model could not be readily obtained especially for small-scaled fixed-wing UAVs. In this paper, the procedure of computing the aerodynamic parameters is developed. All the longitudinal and lateral aerodynamic derivatives are firstly calculated through semi-empirical method based on the aerodynamics, rather than the wind tunnel tests or fluid dynamics software analysis. Secondly, the residuals of each derivative are proposed to be identified or estimated further via Extended Kalman Filter(EKF, with the observations of the attitude and velocity from the airborne integrated navigation system. Meanwhile, the observability of the targeted parameters is analyzed and strengthened through multiple maneuvers. Based on a small-scaled fixed-wing aircraft driven by propeller, the airborne sensors are chosen and the model of the actuators are constructed. Then, real flight tests are implemented to verify the calculation and identification process. Test results tell the rationality of the semi-empirical method and show the improvement of accuracy of ADM after the compensation of the parameters.

Calculation and Identification of the Aerodynamic Parameters for Small-Scaled Fixed-Wing UAVs.

Science.gov (United States)

Shen, Jieliang; Su, Yan; Liang, Qing; Zhu, Xinhua

2018-01-13

The establishment of the Aircraft Dynamic Model(ADM) constitutes the prerequisite for the design of the navigation and control system, but the aerodynamic parameters in the model could not be readily obtained especially for small-scaled fixed-wing UAVs. In this paper, the procedure of computing the aerodynamic parameters is developed. All the longitudinal and lateral aerodynamic derivatives are firstly calculated through semi-empirical method based on the aerodynamics, rather than the wind tunnel tests or fluid dynamics software analysis. Secondly, the residuals of each derivative are proposed to be identified or estimated further via Extended Kalman Filter(EKF), with the observations of the attitude and velocity from the airborne integrated navigation system. Meanwhile, the observability of the targeted parameters is analyzed and strengthened through multiple maneuvers. Based on a small-scaled fixed-wing aircraft driven by propeller, the airborne sensors are chosen and the model of the actuators are constructed. Then, real flight tests are implemented to verify the calculation and identification process. Test results tell the rationality of the semi-empirical method and show the improvement of accuracy of ADM after the compensation of the parameters.

Impact of neutron resonance treatments on reactor calculation

International Nuclear Information System (INIS)

Leszczynski, F.

1988-01-01

The neutron resonance treatment on reactor calculation is one of the not completely resolved problems of reactor theory. The calculation required on design, fuel management and accident analysis of nuclear reactors contains adjust coefficients and semi-empirical values introduced on the computer codes; these values are obtained comparing calculation results with experimental values and more exact calculation results. This is made when the characteristics of the analyzed system are such that this type of comparisons are possible. The impact that one fixed resonance treatment method have on the final evaluation of physics reactor parameters, reactivity, power distribution, etc., is useful to know. In this work, the differences between calculated parameters with two different methods of resonance treatment in cell calculations are shown. It is concluded that improvements on resonance treatment are necessary for growing the reliability on core calculations results. Finally, possible improvements, easy to implement in current computer codes, are presented. (Author) [es

Progress in AMS measurement of "1"2"9I and "1"4C at CIAE

International Nuclear Information System (INIS)

Yang Xuran; Dong, K.J.; Shan, J.; He Ming; Xie, L.B.

2013-01-01

Twenty-four years have passed since the AMS was built at China Institute of Atomic Energy (CIAE) in 1989. We have measured "2"3"6U, "1"8"2Hf, "5"9Ni and other elements. Recently, the routine method of measuring the "1"2"9I concentration in air particle samples using AMS have been set up due to it has great advantages to measure long-lived radioisotopes. For the applications, "1"2"9I could be used for monitoring nuclear environment. "1"2"9I was collected in air particle samples after the accident of Fukushima nuclear power plant and measured at the China Institute of Atomic Energy (CIAE) by using AMS, the result show that "1"2"9I derived from FNPP accident had been arrived in Beijing early on March 26th and "1"2"9I concentration had been greatly increased relative to March 20th. On the other hand, a new system to measure "1"4C of AMS will be designed for the application in bio-medical science: urea breath test (UBT). UBT has been carried out widely by using carbon isotope of "1"3C and "1"4C, respectively, in the world. They are two tracers with different measurement methods but applied by the same principle. Optimizing UBT methods with using "1"4C is the priori for the diagnosis of helicobacter pylori in the future. (author)

Empirical Formulas for the Calculations of the Hardness of Steels Cooled From the Austenitizing Temperature

Directory of Open Access Journals (Sweden)

Trzaska J.

2016-09-01

Full Text Available In this paper, the equations applied for the purpose of the calculations of the hardness of continuously cooled structural steels upon the basis of the temperature of austenitizing. The independent variables of the hardness model were: the mass concentrations of elements, the austenitizing temperature and the cooling rate. The equations were developed with the application of the following methods: multiple regression and logistic regression. In this paper, attention was paid to preparing data for the purpose of calculations, to the methodology of the calculations, and also to the assessment of the quality of developed formulas. The collection of empirical data was prepared upon the basis of more than 500 CCT diagrams.

Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

Energy Technology Data Exchange (ETDEWEB)

Martín-Ramos, Pablo [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain); Silva, Pedro S. Pereira, E-mail: psidonio@pollux.fis.uc.pt [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Chamorro-Posada, Pedro [Higher Technical School of Telecommunications Engineering, Universidad de Valladolid, Campus Miguel Delibes, Paseo Belén 15, 47011 Valladolid (Spain); Silva, Manuela Ramos [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Milne, Bruce F. [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Donostia International Physics Centre, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Nogueira, Fernando [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Martín-Gil, Jesús [Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain)

2015-06-15

A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac){sub 3}(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect.

Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

International Nuclear Information System (INIS)

Martín-Ramos, Pablo; Silva, Pedro S. Pereira; Chamorro-Posada, Pedro; Silva, Manuela Ramos; Milne, Bruce F.; Nogueira, Fernando; Martín-Gil, Jesús

2015-01-01

A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac) 3 (bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect

Calibration strategy for semi-quantitative direct gas analysis using inductively coupled plasma mass spectrometry

International Nuclear Information System (INIS)

Gerdes, Kirk; Carter, Kimberly E.

2011-01-01

A process is described by which an ICP-MS equipped with an Octopole Reaction System (ORS) is calibrated using liquid phase standards to facilitate direct analysis of gas phase samples. The instrument response to liquid phase standards is analyzed to produce empirical factors relating ion generation and transmission efficiencies to standard operating parameters. Empirical factors generated for liquid phase samples are then used to produce semi-quantitative analysis of both mixed liquid/gas samples and pure gas samples. The method developed is similar to the semi-quantitative analysis algorithms in the commercial software, which have here been expanded to include gas phase elements such as Xe and Kr. Equations for prediction of relative ionization efficiencies and isotopic transmission are developed for several combinations of plasma operating conditions, which allows adjustment of limited parameters between liquid and gas injection modes. In particular, the plasma temperature and electron density are calculated from comparison of experimental results to the predictions of the Saha equation. Comparisons between operating configurations are made to determine the robustness of the analysis to plasma conditions and instrument operating parameters. Using the methods described in this research, the elemental concentrations in a liquid standard containing 45 analytes and treated as an unknown sample were quantified accurately to ± 50% for most elements using 133 Cs as a single internal reference. The method is used to predict liquid phase mercury within 12% of the actual concentration and gas phase mercury within 28% of the actual concentration. The results verify that the calibration method facilitates accurate semi-quantitative, gas phase analysis of metal species with sufficient sensitivity to quantify metal concentrations lower than 1 ppb for many metallic analytes.

Internal rotation of 1-Aryl-3,3-dialkyltriazenes. Comparison of semiempirical molecular orbital calculations with far-infrared, Raman, and NMR spectroscopic results

International Nuclear Information System (INIS)

Panitz, J.C.; Lippert, T.; Wokaun, A.

1994-01-01

PM3 and AM1 semiempirical molecular orbital techniques are used to establish a model for internal rotation about the N 2 -N 3 axis of 1-aryl-3,3-dialkyltriazines. The PM3 method is satisfactory for obtaining agreement between the experimental and calculated results, but the AM1 method has an artifact in the potential energy curve of internal rotation about the N 2 -N 3 axis. 24 refs., 6 figs., 5 tabs

A qualitative semi-classical treatment of an isolated semi-polar quantum dot

International Nuclear Information System (INIS)

Young, Toby D

2011-01-01

To qualitatively determine the behaviour of micro-macro properties of a quantum dot grown in a non-polar direction, we propose a simple semi-classical model based on well established ideas. We take into account the following empirical phenomena: (i) The displacement and induced strain at heterojunctions; (ii) The electrostatic potential arising from piezoelectric and spontaneous polarisation; and (iii) The localisation of excitons (particle-hole pairs) arising from quantum confinement. After some algebraic manipulation used to cast the formalism into an arbitrarily rotated frame, a numerical model is developed for the case of a semi-polar wurtzite GaN quantum dot buried in a wurtzite AlN matrix. This scheme is found to provide a satisfying qualitative description of an isolated semi-polar quantum dot in a way that is accessible to further physical interpretation and quantification.

Counting efficiency of the lung monitor for sup 2 sup 4 sup 1 Am

CERN Document Server

Kinase, S; Sekiguchi, M

2003-01-01

The counting efficiencies of two lung monitor systems, phoswich detector system and germanium detector system, were measured for lungs and liver loaded with sup 2 sup 4 sup 1 Am in the Japan Atomic Energy Research Institute (JAERI) phantom. It was found that the germanium detector system for sup 2 sup 4 sup 1 Am loaded lungs counting gives the full-energy peak predominated by the absorption of the gamma-ray photon in a single photoelectric interaction and is less sensitive to sup 2 sup 4 sup 1 Am loaded liver. The sup 2 sup 4 sup 1 Am loaded lung activities could be reasonably estimated using germanium detector system rather than phoswich detector system.

A semi-spring and semi-edge combined contact model in CDEM and its application to analysis of Jiweishan landslide

Directory of Open Access Journals (Sweden)

Chun Feng

2014-02-01

Full Text Available Continuum-based discrete element method (CDEM is an explicit numerical method used for simulation of progressive failure of geological body. To improve the efficiency of contact detection and simplify the calculation steps for contact forces, semi-spring and semi-edge are introduced in calculation. Semi-spring is derived from block vertex, and formed by indenting the block vertex into each face (24 semi-springs for a hexahedral element. The formation process of semi-edge is the same as that of semi-spring (24 semi-edges for a hexahedral element. Based on the semi-springs and semi-edges, a new type of combined contact model is presented. According to this model, six contact types could be reduced to two, i.e. the semi-spring target face contact and semi-edge target edge contact. By the combined model, the contact force could be calculated directly (the information of contact type is not necessary, and the failure judgment could be executed in a straightforward way (each semi-spring and semi-edge own their characteristic areas. The algorithm has been successfully programmed in C++ program. Some simple numerical cases are presented to show the validity and accuracy of this model. Finally, the failure mode, sliding distance and critical friction angle of Jiweishan landslide are studied with the combined model.

A Simple Semi-Empirical Model for the Estimation of Photosynthetically Active Radiation from Satellite Data in the Tropics

Directory of Open Access Journals (Sweden)

S. Janjai

2013-01-01

Full Text Available This paper presents a simple semi-empirical model for estimating global photosynthetically active radiation (PAR under all sky conditions. The model expresses PAR as a function of cloud index, aerosol optical depth, total ozone column, solar zenith angle, and air mass. The formulation of the model was based on a four-year period (2008–2011 of PAR data obtained from the measurements at four solar monitoring stations in a tropical environment of Thailand. These are Chiang Mai (18.78°N, 98.98°E, Ubon Ratchathani (15.25°N, 104.87°E, Nakhon Pathom (13.82°N, 100.04°E, and Songkhla (7.20°N, 100.60°E. The cloud index was derived from MTSAT-1R satellite, whereas the aerosol optical depth was obtained from MODIS/Terra satellite. For the total ozone column, it was retrieved from OMI/Aura satellite. The model was validated against independent data set from the four stations. It was found that hourly PAR estimated from the proposed model and that obtained from the measurements were in reasonable agreement, with the root mean square difference (RMSD and mean bias difference (MBD of 14.3% and −5.8%, respectively. In addition, for the case of monthly average hourly PAR, RMSD and MBD were reduced to 11.1% and −5.1%, respectively.

Quark correlation functions in deep-inelastic semi-inclusive processes

International Nuclear Information System (INIS)

Levelt, J.; Mulders, P.J.

1994-01-01

We investigate one-particle semi-inclusive processes in lepton-hadron scattering. In unpolarized scattering order Q -1 corrections appear only when transverse momenta are detected. We consider the twist-two and -three matrix elements and calculate the semi-inclusive structure functions in terms of quark correlation functions. We find that at the twist-three level not only the standard quark distribution and fragmentation function contribute, but also two new transverse ''profile functions.'' We discuss the gauge invariance of the hadronic tensor at the twist-three level. The results of our approach are used to calculate expressions for some cross sections for semi-inclusive processes

Monte-Carlo calculation of irradiation dose content beyond shielding of high-energy accelerators

International Nuclear Information System (INIS)

Mokhov, N.V.; Frolov, V.V.

1975-01-01

The MARS programme, designed for calculating the three-dimensional internuclear cascade in defence of the accelerators by the Monte Carlo method, is described. The methods used to reduce the dispersion and the system of semi-empirical formulas made it possible to exceed the parameters of the existing programmes. By means of a synthesis of the results, registered by MARS and HAMLET programmes, the dosage fields for homogeneous and heterogeneous defence were evaluated. The results of the calculated absorbed and equivalent dose behind the barrier, irradiated by a proton beam, having the energy of Esub(o)=1/1000 GeV are exposed. The dependence of the high- and low-energy neutron, proton, pion, kaon, muonium and γ-quantum dosage on the initial energy and thickness, on the material and the composition of the defence is investigated

A Semi-empirical Model of the Stratosphere in the Climate System

Science.gov (United States)

Sodergren, A. H.; Bodeker, G. E.; Kremser, S.; Meinshausen, M.; McDonald, A.

2014-12-01

Chemistry climate models (CCMs) currently used to project changes in Antarctic ozone are extremely computationally demanding. CCM projections are uncertain due to lack of knowledge of future emissions of greenhouse gases (GHGs) and ozone depleting substances (ODSs), as well as parameterizations within the CCMs that have weakly constrained tuning parameters. While projections should be based on an ensemble of simulations, this is not currently possible due to the complexity of the CCMs. An inexpensive but realistic approach to simulate changes in stratospheric ozone, and its coupling to the climate system, is needed as a complement to CCMs. A simple climate model (SCM) can be used as a fast emulator of complex atmospheric-ocean climate models. If such an SCM includes a representation of stratospheric ozone, the evolution of the global ozone layer can be simulated for a wide range of GHG and ODS emissions scenarios. MAGICC is an SCM used in previous IPCC reports. In the current version of the MAGICC SCM, stratospheric ozone changes depend only on equivalent effective stratospheric chlorine (EESC). In this work, MAGICC is extended to include an interactive stratospheric ozone layer using a semi-empirical model of ozone responses to CO2and EESC, with changes in ozone affecting the radiative forcing in the SCM. To demonstrate the ability of our new, extended SCM to generate projections of global changes in ozone, tuning parameters from 19 coupled atmosphere-ocean general circulation models (AOGCMs) and 10 carbon cycle models (to create an ensemble of 190 simulations) have been used to generate probability density functions of the dates of return of stratospheric column ozone to 1960 and 1980 levels for different latitudes.

Decommissioning strategy for reactor AM, Russian Federation

International Nuclear Information System (INIS)

Suvorov, A.P.; Mukhamadeev, R.I.

2002-01-01

This paper presents the results of studies into the various aspects of decommissioning the oldest Russian research reactor, the AM reactor. Experimental and calculation results of a study to determine the inventory of long lived radioactive materials at the AM reactor are presented, along with a comparison to comparable data for other similar reactors. An analysis, by calculation, of the decay time needed to allow manual dismantling of the reactor vessel and stack, without remote operated equipment, defined it as 90 years. The possibility of burning most of the irradiated graphite to decrease the amount of long lived radioactive wastes was confirmed. The problems associated with the dismantling of the reactor components, contaminated with radioactive corrosion products, were analyzed. A decommissioning strategy for reactor AM was formed which is deferred dismantling, placing most of the radiological areas into long term safe enclosure. An overall decommissioning plan for reactor AM is given. (author)

Discovery of rare protein-coding genes in model methylotroph Methylobacterium extorquens AM1.

Science.gov (United States)

Kumar, Dhirendra; Mondal, Anupam Kumar; Yadav, Amit Kumar; Dash, Debasis

2014-12-01

Proteogenomics involves the use of MS to refine annotation of protein-coding genes and discover genes in a genome. We carried out comprehensive proteogenomic analysis of Methylobacterium extorquens AM1 (ME-AM1) from publicly available proteomics data with a motive to improve annotation for methylotrophs; organisms capable of surviving in reduced carbon compounds such as methanol. Besides identifying 2482(50%) proteins, 29 new genes were discovered and 66 annotated gene models were revised in ME-AM1 genome. One such novel gene is identified with 75 peptides, lacks homolog in other methylobacteria but has glycosyl transferase and lipopolysaccharide biosynthesis protein domains, indicating its potential role in outer membrane synthesis. Many novel genes are present only in ME-AM1 among methylobacteria. Distant homologs of these genes in unrelated taxonomic classes and low GC-content of few genes suggest lateral gene transfer as a potential mode of their origin. Annotations of methylotrophy related genes were also improved by the discovery of a short gene in methylotrophy gene island and redefining a gene important for pyrroquinoline quinone synthesis, essential for methylotrophy. The combined use of proteogenomics and rigorous bioinformatics analysis greatly enhanced the annotation of protein-coding genes in model methylotroph ME-AM1 genome. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantum calculations of the carrier mobility: Methodology, Matthiessen's rule, and comparison with semi-classical approaches

Energy Technology Data Exchange (ETDEWEB)

Niquet, Yann-Michel, E-mail: yniquet@cea.fr; Nguyen, Viet-Hung; Duchemin, Ivan [L-Sim, SP2M, UMR-E CEA/UJF-Grenoble 1, INAC, Grenoble (France); Triozon, François [CEA, LETI-MINATEC, Grenoble (France); Nier, Olivier; Rideau, Denis [ST Microelectronics, Crolles (France)

2014-02-07

We discuss carrier mobilities in the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a method for the extraction of the mobility that is free from contact resistance contamination and with minimal needs for ensemble averages. We focus on silicon thin films as an illustration, although the method can be applied to various materials such as semiconductor nanowires or carbon nanostructures. We then introduce a new paradigm for the definition of the partial mobility μ{sub M} associated with a given elastic scattering mechanism “M,” taking phonons (PH) as a reference (μ{sub M}{sup −1}=μ{sub PH+M}{sup −1}−μ{sub PH}{sup −1}). We argue that this definition makes better sense in a quantum transport framework as it is free from long range interference effects that can appear in purely ballistic calculations. As a matter of fact, these mobilities satisfy Matthiessen's rule for three mechanisms [e.g., surface roughness (SR), remote Coulomb scattering (RCS) and phonons] much better than the usual, single mechanism calculations. We also discuss the problems raised by the long range spatial correlations in the RCS disorder. Finally, we compare semi-classical Kubo-Greenwood (KG) and quantum NEGF calculations. We show that KG and NEGF are in reasonable agreement for phonon and RCS, yet not for SR. We discuss the reasons for these discrepancies.

Multilevel domain decomposition for electronic structure calculations

International Nuclear Information System (INIS)

Barrault, M.; Cances, E.; Hager, W.W.; Le Bris, C.

2007-01-01

We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and density functional theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods. Using this approach, calculations have been successfully performed on several linear polymer chains containing up to 40,000 atoms and 200,000 atomic orbitals. Both the computational cost and the memory requirement scale linearly with the number of atoms. Additional speed-up can easily be obtained by parallelization. We show that this domain decomposition method outperforms the density matrix minimization (DMM) method for poor initial guesses. Our method provides an efficient preconditioner for DMM and other linear scaling methods, variational in nature, such as the orbital minimization (OM) procedure

Disturbance from Am-241 Photons of the Cellular Dose by Am-241 Alpha Emissions: Am-241 as an alternative source of alpha particles to radon daughters

International Nuclear Information System (INIS)

Lee, Ki-Man; Kim, Eun-Hee

2015-01-01

The Radiation Bioengineering Laboratory (RadBio Lab) at Seoul National University (SNU) has built an Am-241 alpha particle irradiator for study of cellular responses to radiation from radon daughters. The radon daughters of concern that cause internal exposure from inhalation of radon-contaminated air are Po-218, Po-214 and Po-210. In their alpha decay schemes, the yields of photon emissions are negligible. Unfortunately, Am-241, the source of alpha irradiator in RadBio Lab, emits photons at every alpha decay while transforming to Np-237 of long half-life. Employing Am-241 as the source simulating radon daughters, therefore, requires that photon emissions from Am-241 be specified in term of dose contribution. In this study, Monte Carlo calculations have been made to characterize dose contributions of Am-241 photon emissions. This study confirms that disturbance from Am-241 photon emissions of the cellular dose by Am-241 alpha emissions is negligible. Dose contamination fraction from photon emissions was 8.02 .. 10 -6 at 25 mm SSD at maximum. Also, note that LET in tissue-equivalent medium varies within about 20% for alpha particles at energies over 5 MeV

Using PWE/FE method to calculate the band structures of the semi-infinite beam-like PCs: Periodic in z-direction and finite in x–y plane

Energy Technology Data Exchange (ETDEWEB)

Qian, Denghui, E-mail: qdhsd318@163.com; Shi, Zhiyu, E-mail: zyshi@nuaa.edu.cn

2017-05-03

This paper couples the plane wave expansion (PWE) and finite element (FE) methods to calculate the band structures of the semi-infinite beam-like phononic crystals (PCs) with the infinite periodicity in z-direction and finiteness in x–y plane. Explicit matrix formulations are developed for the calculation of band structures. In order to illustrate the applicability and accuracy of the proposed coupled plane wave expansion and finite element (PWE/FE) method to beam-like PCs, several examples are displayed. At first, PWE/FE method is applied to calculate the band structures of the Pb/rubber beam-like PCs with circular and rectangular cross sections, respectively. Then, it is used to calculate the band structures of steel/epoxy and steel/aluminum beam-like PCs with the same geometric parameters. Last, the band structure of the three-component beam-like PC is also calculated by the proposed method. Moreover, all the results calculated by PWE/FE method are compared with those calculated by finite element (FE) method, and the corresponding results are in good agreement. - Highlights: • The concept of the semi-infinite beam-like phononic crystals (PCs) is proposed. • The PWE/FE method is proposed and formulized to calculate the band structures of the semi-infinite beam-like PCs. • The strong applicability and high accuracy of PWE/FE method are verified.

Human semi-supervised learning.

Science.gov (United States)

Gibson, Bryan R; Rogers, Timothy T; Zhu, Xiaojin

2013-01-01

Most empirical work in human categorization has studied learning in either fully supervised or fully unsupervised scenarios. Most real-world learning scenarios, however, are semi-supervised: Learners receive a great deal of unlabeled information from the world, coupled with occasional experiences in which items are directly labeled by a knowledgeable source. A large body of work in machine learning has investigated how learning can exploit both labeled and unlabeled data provided to a learner. Using equivalences between models found in human categorization and machine learning research, we explain how these semi-supervised techniques can be applied to human learning. A series of experiments are described which show that semi-supervised learning models prove useful for explaining human behavior when exposed to both labeled and unlabeled data. We then discuss some machine learning models that do not have familiar human categorization counterparts. Finally, we discuss some challenges yet to be addressed in the use of semi-supervised models for modeling human categorization. Copyright © 2013 Cognitive Science Society, Inc.

Electrochemical investigations of La, Nd and Am in molten chloride salts in view of Am/Ln partitioning

International Nuclear Information System (INIS)

Pernel, C.; Serp, J.; Ougier, M.; Malmbeck, R.; Glatz, J.P.

2001-01-01

The electrochemical behaviour of La, Nd and Am has been investigated in molten LiCl-KCl eutectic. La shows a reversible single reduction/oxidation step controlled by mass transfer. The electrochemical reduction of Nd and Am proceeds via a two steps process, i.e. the reduction of trivalent species (Nd(III) and Am(III)) leading to Nd(II) and Am(II) species which are reduced at more negative potentials to form metallic deposits. Diffusion coefficients of La, Nd and Am have been calculated and are in reasonable agreement with literature data. Electro-depositions of La and Nd have been carried out onto solid Ni and liquid Cd cathodes. Much higher deposition efficiency is obtained for La compared to Nd on a solid cathode. This is an effect of the multi-valent nature of Nd in the chloride melts. (author)

Electrochemical investigations of La, Nd and Am in molten chloride salts in view of Am/Ln partitioning

Energy Technology Data Exchange (ETDEWEB)

Pernel, C.; Serp, J.; Ougier, M.; Malmbeck, R.; Glatz, J.P. [European Commission, JRC, ITU, Karlsruhe (Germany)

2001-07-01

The electrochemical behaviour of La, Nd and Am has been investigated in molten LiCl-KCl eutectic. La shows a reversible single reduction/oxidation step controlled by mass transfer. The electrochemical reduction of Nd and Am proceeds via a two steps process, i.e. the reduction of trivalent species (Nd(III) and Am(III)) leading to Nd(II) and Am(II) species which are reduced at more negative potentials to form metallic deposits. Diffusion coefficients of La, Nd and Am have been calculated and are in reasonable agreement with literature data. Electro-depositions of La and Nd have been carried out onto solid Ni and liquid Cd cathodes. Much higher deposition efficiency is obtained for La compared to Nd on a solid cathode. This is an effect of the multi-valent nature of Nd in the chloride melts. (author)

Calculating kaon fragmentation functions from the Nambu-Jona-Lasinio jet model

International Nuclear Information System (INIS)

Matevosyan, Hrayr H.; Thomas, Anthony W.; Bentz, Wolfgang

2011-01-01

The Nambu-Jona-Lasinio (NJL)-jet model provides a sound framework for calculating the fragmentation functions in an effective chiral quark theory, where the momentum and isospin sum rules are satisfied without the introduction of ad hoc parameters. Earlier studies of the pion fragmentation functions using the NJL model within this framework showed qualitative agreement with the empirical parametrizations. Here we extend the NJL-jet model by including the strange quark. The corrections to the pion fragmentation functions and corresponding kaon fragmentation functions are calculated using the elementary quark to quark-meson fragmentation functions from NJL. The results for the kaon fragmentation functions exhibit a qualitative agreement with the empirical parametrizations, while the unfavored strange quark fragmentation to pions is shown to be of the same order of magnitude as the unfavored light quark. The results of these studies are expected to provide important guidance for the analysis of a large variety of semi-inclusive data.

Positron annihilation 2D-ACAR study of semi-coherent Li nanoclusters in MgO(1 0 0) and MgO(1 1 0)

International Nuclear Information System (INIS)

Falub, C.V.; Mijnarends, P.E.; Eijt, S.W.H.; Huis, M.A. van; Veen, A. van; Schut, H.

2002-01-01

Depth selective positron annihilation two-dimensional angular correlation of annihilation radiation (2D-ACAR) is used to determine the electronic structure of Li nanoclusters formed by implantation of 10 16 cm -2 6 Li ions (with an energy of 30 keV) in MgO(1 0 0) and (1 1 0) crystals, and subsequently annealed at 950 K. The 2D-ACAR spectra of Li-implanted MgO obtained with 4 keV positrons reveal the semi-coherent ordering state of the embedded metallic Li nanoclusters. The results agree with ab initio Korringa-Kohn-Rostoker calculations

Positron annihilation 2D-ACAR study of semi-coherent Li nanoclusters in MgO(1 0 0) and MgO(1 1 0)

Energy Technology Data Exchange (ETDEWEB)

Falub, C.V. E-mail: c.falub@iri.tudelft.nl; Mijnarends, P.E.; Eijt, S.W.H.; Huis, M.A. van; Veen, A. van; Schut, H

2002-05-01

Depth selective positron annihilation two-dimensional angular correlation of annihilation radiation (2D-ACAR) is used to determine the electronic structure of Li nanoclusters formed by implantation of 10{sup 16} cm{sup -2} {sup 6}Li ions (with an energy of 30 keV) in MgO(1 0 0) and (1 1 0) crystals, and subsequently annealed at 950 K. The 2D-ACAR spectra of Li-implanted MgO obtained with 4 keV positrons reveal the semi-coherent ordering state of the embedded metallic Li nanoclusters. The results agree with ab initio Korringa-Kohn-Rostoker calculations.

Positron annihilation 2D-ACAR study of semi-coherent Li nanoclusters in MgO( 1 0 0 ) and MgO( 1 1 0 )

Science.gov (United States)

Falub, C. V.; Mijnarends, P. E.; Eijt, S. W. H.; van Huis, M. A.; van Veen, A.; Schut, H.

2002-05-01

Depth selective positron annihilation two-dimensional angular correlation of annihilation radiation (2D-ACAR) is used to determine the electronic structure of Li nanoclusters formed by implantation of 10 16 cm -26Li ions (with an energy of 30 keV) in MgO(1 0 0) and (1 1 0) crystals, and subsequently annealed at 950 K. The 2D-ACAR spectra of Li-implanted MgO obtained with 4 keV positrons reveal the semi-coherent ordering state of the embedded metallic Li nanoclusters. The results agree with ab initio Korringa-Kohn-Rostoker calculations.

Semi-empiric model of an air cooled cabinet air conditioner for the dynamic analysis of the building and acclimation systems integrated behaviour; Modelo semi-empirico de condicionador de gabinete resfriado a ar para analise dinamica do comportamento integrado de edificacoes e sistemas de climatizacao

Energy Technology Data Exchange (ETDEWEB)

Correa, Jorge E. [Para Univ., Belem (Brazil). Dept. de Engenharia Mecanica]. E-mail: jecorrea@amazon.com.br; Melo, Claudio. E-mail: melo@nrva.ufsc.br; Negrao, Cezar O. R. E-mail: negrao@energia.damec.cefetpr.br

2000-07-01

This work presents a semi-empirical model for a air cooled case air conditioner. This model is to be inserted in the EPS-r program (Environmental System Performance - research version) allowing the dynamic analysis of the integrated behaviour of buildings and acclimation systems using this equipment. Results obtained from simulations under the operation conditions existing in Brazil are analysed.

Calculations of the longitudinal and lateral distributions of the energy deposition of 100-500 MeV electrons in some materials

International Nuclear Information System (INIS)

Maas, R.; Hurkmans, A.

1979-10-01

The authors give either practical approximations or typical worst cases of the calculations on electromagnetic showers. The transition curve, that is the longitudinal development of the shower, is treated semi-empirically. The radial development of the shower at the position of the shower maximum is also considered. It is shown that the r.m.s. radius of this distribution can be calculated in a simple way, independent of the incident energy of the electron. (Auth.)

Soil Moisture Estimate under Forest using a Semi-empirical Model at P-Band

Science.gov (United States)

Truong-Loi, M.; Saatchi, S.; Jaruwatanadilok, S.

2013-12-01

In this paper we show the potential of a semi-empirical algorithm to retrieve soil moisture under forests using P-band polarimetric SAR data. In past decades, several remote sensing techniques have been developed to estimate the surface soil moisture. In most studies associated with radar sensing of soil moisture, the proposed algorithms are focused on bare or sparsely vegetated surfaces where the effect of vegetation can be ignored. At long wavelengths such as L-band, empirical or physical models such as the Small Perturbation Model (SPM) provide reasonable estimates of surface soil moisture at depths of 0-5cm. However for densely covered vegetated surfaces such as forests, the problem becomes more challenging because the vegetation canopy is a complex scattering environment. For this reason there have been only few studies focusing on retrieving soil moisture under vegetation canopy in the literature. Moghaddam et al. developed an algorithm to estimate soil moisture under a boreal forest using L- and P-band SAR data. For their studied area, double-bounce between trunks and ground appear to be the most important scattering mechanism. Thereby, they implemented parametric models of radar backscatter for double-bounce using simulations of a numerical forest scattering model. Hajnsek et al. showed the potential of estimating the soil moisture under agricultural vegetation using L-band polarimetric SAR data and using polarimetric-decomposition techniques to remove the vegetation layer. Here we use an approach based on physical formulation of dominant scattering mechanisms and three parameters that integrates the vegetation and soil effects at long wavelengths. The algorithm is a simplification of a 3-D coherent model of forest canopy based on the Distorted Born Approximation (DBA). The simplified model has three equations and three unknowns, preserving the three dominant scattering mechanisms of volume, double-bounce and surface for three polarized backscattering

MO-D-213-07: RadShield: Semi- Automated Calculation of Air Kerma Rate and Barrier Thickness

International Nuclear Information System (INIS)

DeLorenzo, M; Wu, D; Rutel, I; Yang, K

2015-01-01

Purpose: To develop the first Java-based semi-automated calculation program intended to aid professional radiation shielding design. Air-kerma rate and barrier thickness calculations are performed by implementing NCRP Report 147 formalism into a Graphical User Interface (GUI). The ultimate aim of this newly created software package is to reduce errors and improve radiographic and fluoroscopic room designs over manual approaches. Methods: Floor plans are first imported as images into the RadShield software program. These plans serve as templates for drawing barriers, occupied regions and x-ray tube locations. We have implemented sub-GUIs that allow the specification in regions and equipment for occupancy factors, design goals, number of patients, primary beam directions, source-to-patient distances and workload distributions. Once the user enters the above parameters, the program automatically calculates air-kerma rate at sampled points beyond all barriers. For each sample point, a corresponding minimum barrier thickness is calculated to meet the design goal. RadShield allows control over preshielding, sample point location and material types. Results: A functional GUI package was developed and tested. Examination of sample walls and source distributions yields a maximum percent difference of less than 0.1% between hand-calculated air-kerma rates and RadShield. Conclusion: The initial results demonstrated that RadShield calculates air-kerma rates and required barrier thicknesses with reliable accuracy and can be used to make radiation shielding design more efficient and accurate. This newly developed approach differs from conventional calculation methods in that it finds air-kerma rates and thickness requirements for many points outside the barriers, stores the information and selects the largest value needed to comply with NCRP Report 147 design goals. Floor plans, parameters, designs and reports can be saved and accessed later for modification and recalculation

MO-D-213-07: RadShield: Semi- Automated Calculation of Air Kerma Rate and Barrier Thickness

Energy Technology Data Exchange (ETDEWEB)

DeLorenzo, M [Oklahoma University Health Sciences Center, Oklahoma City, OK (United States); Wu, D [University of Oklahoma Health Sciences Center, Oklahoma City, Ok (United States); Rutel, I [University of Oklahoma Health Science Center, Oklahoma City, OK (United States); Yang, K [Massachusetts General Hospital, Boston, MA (United States)

2015-06-15

Purpose: To develop the first Java-based semi-automated calculation program intended to aid professional radiation shielding design. Air-kerma rate and barrier thickness calculations are performed by implementing NCRP Report 147 formalism into a Graphical User Interface (GUI). The ultimate aim of this newly created software package is to reduce errors and improve radiographic and fluoroscopic room designs over manual approaches. Methods: Floor plans are first imported as images into the RadShield software program. These plans serve as templates for drawing barriers, occupied regions and x-ray tube locations. We have implemented sub-GUIs that allow the specification in regions and equipment for occupancy factors, design goals, number of patients, primary beam directions, source-to-patient distances and workload distributions. Once the user enters the above parameters, the program automatically calculates air-kerma rate at sampled points beyond all barriers. For each sample point, a corresponding minimum barrier thickness is calculated to meet the design goal. RadShield allows control over preshielding, sample point location and material types. Results: A functional GUI package was developed and tested. Examination of sample walls and source distributions yields a maximum percent difference of less than 0.1% between hand-calculated air-kerma rates and RadShield. Conclusion: The initial results demonstrated that RadShield calculates air-kerma rates and required barrier thicknesses with reliable accuracy and can be used to make radiation shielding design more efficient and accurate. This newly developed approach differs from conventional calculation methods in that it finds air-kerma rates and thickness requirements for many points outside the barriers, stores the information and selects the largest value needed to comply with NCRP Report 147 design goals. Floor plans, parameters, designs and reports can be saved and accessed later for modification and recalculation

Blob accretion in AM Herculis systems

International Nuclear Information System (INIS)

Litchfield, S.J.; King, A.R.

1990-01-01

We calculate self-consistent hydrostatic temperature distributions for the atmosphere of a white dwarf in an AM Herculis system on to which a discrete blob has accreted. We show that the surface derived from this temperature structure does not produce soft X-ray light curves characteristic of the anomalous X-ray state of AM Herculis. We suggest that non-hydrostatic splashes are a more likely origin for the light curves. (author)

Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I

DEFF Research Database (Denmark)

Wilczura-Wachnik, H.; Jonsdottir, Svava Osk

2003-01-01

for the repeating unit of the polymer, the intermolecular interaction energies between the solvent molecule and the polymer were simulated. The semiempirical quantum mechanical method AM1, and a method for sampling relevant internal orientations for a pair of molecules developed previously were used. Interaction...

Use of CITATION code for flux calculation in neutron activation analysis with voluminous sample using an Am-Be source

International Nuclear Information System (INIS)

Khelifi, R.; Idiri, Z.; Bode, P.

2002-01-01

The CITATION code based on neutron diffusion theory was used for flux calculations inside voluminous samples in prompt gamma activation analysis with an isotopic neutron source (Am-Be). The code uses specific parameters related to the energy spectrum source and irradiation system materials (shielding, reflector). The flux distribution (thermal and fast) was calculated in the three-dimensional geometry for the system: air, polyethylene and water cuboidal sample (50x50x50 cm). Thermal flux was calculated in a series of points inside the sample. The results agreed reasonably well with observed values. The maximum thermal flux was observed at a distance of 3.2 cm while CITATION gave 3.7 cm. Beyond a depth of 7.2 cm, the thermal flux to fast flux ratio increases up to twice and allows us to optimise the detection system position in the scope of in-situ PGAA

Modeling molecular boiling points using computed interaction energies.

Science.gov (United States)

Peterangelo, Stephen C; Seybold, Paul G

2017-12-20

The noncovalent van der Waals interactions between molecules in liquids are typically described in textbooks as occurring between the total molecular dipoles (permanent, induced, or transient) of the molecules. This notion was tested by examining the boiling points of 67 halogenated hydrocarbon liquids using quantum chemically calculated molecular dipole moments, ionization potentials, and polarizabilities obtained from semi-empirical (AM1 and PM3) and ab initio Hartree-Fock [HF 6-31G(d), HF 6-311G(d,p)], and density functional theory [B3LYP/6-311G(d,p)] methods. The calculated interaction energies and an empirical measure of hydrogen bonding were employed to model the boiling points of the halocarbons. It was found that only terms related to London dispersion energies and hydrogen bonding proved significant in the regression analyses, and the performances of the models generally improved at higher levels of quantum chemical computation. An empirical estimate for the molecular polarizabilities was also tested, and the best models for the boiling points were obtained using either this empirical polarizability itself or the polarizabilities calculated at the B3LYP/6-311G(d,p) level, along with the hydrogen-bonding parameter. The results suggest that the cohesive forces are more appropriately described as resulting from highly localized interactions rather than interactions between the global molecular dipoles.

Candidate PET radioligands for cannabinoid CB{sub 1} receptors: [{sup 18}F]AM5144 and related pyrazole compounds

Energy Technology Data Exchange (ETDEWEB)

Zizhong, Li [Center for Translational Neuroimaging, Brookhaven National Laboratory, Upton, NY 11973 (United States); Gifford, Andrew [Center for Translational Neuroimaging, Brookhaven National Laboratory, Upton, NY 11973 (United States); Qian, Liu [Center for Drug Discovery, Northeastern University, Boston, MA 02115 (United States); Thotapally, Rajesh [Center for Drug Discovery, Northeastern University, Boston, MA 02115 (United States); Yushin, Ding [Center for Translational Neuroimaging, Brookhaven National Laboratory, Upton, NY 11973 (United States); Makriyannis, Alexandros [Center for Drug Discovery, Northeastern University, Boston, MA 02115 (United States); Gatley, S John [Center for Translational Neuroimaging, Brookhaven National Laboratory, Upton, NY 11973 (United States) and Center for Drug Discovery, Northeastern University, Boston, MA 02115 (United States)

2005-05-01

Introduction: The mammalian brain contains abundant G protein-coupled cannabinoid CB{sub 1} receptors that respond to {delta}{sup 9}-tetrahydrocannabinol, the active ingredient of cannabis. The availability of a positron emission tomography (PET) radioligand would facilitate studies of the addictive and medicinal properties of compounds that bind to this receptor. Among the known classes of ligands for CB{sub 1} receptors, the pyrazoles are attractive targets for radiopharmaceutical development because they are antagonists and are generally less lipophilic than the other classes. Methods: A convenient high-yield synthesis of N-(4-[{sup 18}F]fluorophenyl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)- 1H-pyrazole-3-carboxamide (AM5144) was devised by coupling the appropriate pyrazole-3-carboxyl chloride compound with 4-[{sup 18}F]fluoroaniline. The labeled precursor was synthesized from 1-[{sup 18}F]fluoro-4-nitrobenzene in 60% radiochemical yield for 10 min using an improved procedure involving sodium borohydride reduction with cobalt chloride catalysis. The product was purified by HPLC to give a specific activity >400 mCi/{mu}mol and a radiochemical purity >95%, and a PET study was conducted in a baboon. Results: Although the regional uptake of AM5144 in baboon brain was consistent with binding to cannabinoid CB{sub 1} receptors, absolute uptake at <0.003% injected radioactivity per cubic centimeter was lower than the previously reported uptake of the radioiodinated pyrazole AM281. Conclusions: The relatively poor brain uptake of AM5144 and other pyrazole CB{sub 1} receptor ligands is not surprising because of their high lipophilicity as compared with most brain PET radiotracers. However, for nine pyrazole compounds for which rodent data are available, brain uptake and calculated logP values are not correlated. Thus, high logP values should not preclude evaluation of radiotracers for targets such as the CB{sub 1} receptor that may require very lipophilic ligands.

A two-dimensional, semi-analytic expansion method for nodal calculations

International Nuclear Information System (INIS)

Palmtag, S.P.

1995-08-01

Most modern nodal methods used today are based upon the transverse integration procedure in which the multi-dimensional flux shape is integrated over the transverse directions in order to produce a set of coupled one-dimensional flux shapes. The one-dimensional flux shapes are then solved either analytically or by representing the flux shape by a finite polynomial expansion. While these methods have been verified for most light-water reactor applications, they have been found to have difficulty predicting the large thermal flux gradients near the interfaces of highly-enriched MOX fuel assemblies. A new method is presented here in which the neutron flux is represented by a non-seperable, two-dimensional, semi-analytic flux expansion. The main features of this method are (1) the leakage terms from the node are modeled explicitly and therefore, the transverse integration procedure is not used, (2) the corner point flux values for each node are directly edited from the solution method, and a corner-point interpolation is not needed in the flux reconstruction, (3) the thermal flux expansion contains hyperbolic terms representing analytic solutions to the thermal flux diffusion equation, and (4) the thermal flux expansion contains a thermal to fast flux ratio term which reduces the number of polynomial expansion functions needed to represent the thermal flux. This new nodal method has been incorporated into the computer code COLOR2G and has been used to solve a two-dimensional, two-group colorset problem containing uranium and highly-enriched MOX fuel assemblies. The results from this calculation are compared to the results found using a code based on the traditional transverse integration procedure

Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods

Directory of Open Access Journals (Sweden)

Leszek Bober

2012-05-01

Full Text Available Pharmacological and physicochemical classification of the furan and thiophene amide derivatives by multiple regression analysis and partial least square (PLS based on semi-empirical ab initio molecular modeling studies and high-performance liquid chromatography (HPLC retention data is proposed. Structural parameters obtained from the PCM (Polarizable Continuum Model method and the literature values of biological activity (antiproliferative for the A431 cells expressed as LD₅₀ of the examined furan and thiophene derivatives was used to search for relationships. It was tested how variable molecular modeling conditions considered together, with or without HPLC retention data, allow evaluation of the structural recognition of furan and thiophene derivatives with respect to their pharmacological properties.

Calculation of the surface energy of hcp-metals with the empirical electron theory

International Nuclear Information System (INIS)

Fu Baoqin; Liu Wei; Li Zhilin

2009-01-01

A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

A semi-empirical model for mesospheric and stratospheric NOy produced by energetic particle precipitation

Directory of Open Access Journals (Sweden)

B. Funke

2016-07-01

Full Text Available The MIPAS Fourier transform spectrometer on board Envisat has measured global distributions of the six principal reactive nitrogen (NOy compounds (HNO3, NO2, NO, N2O5, ClONO2, and HNO4 during 2002–2012. These observations were used previously to detect regular polar winter descent of reactive nitrogen produced by energetic particle precipitation (EPP down to the lower stratosphere, often called the EPP indirect effect. It has further been shown that the observed fraction of NOy produced by EPP (EPP-NOy has a nearly linear relationship with the geomagnetic Ap index when taking into account the time lag introduced by transport. Here we exploit these results in a semi-empirical model for computation of EPP-modulated NOy densities and wintertime downward fluxes through stratospheric and mesospheric pressure levels. Since the Ap dependence of EPP-NOy is distorted during episodes of strong descent in Arctic winters associated with elevated stratopause events, a specific parameterization has been developed for these episodes. This model accurately reproduces the observations from MIPAS and is also consistent with estimates from other satellite instruments. Since stratospheric EPP-NOy depositions lead to changes in stratospheric ozone with possible implications for climate, the model presented here can be utilized in climate simulations without the need to incorporate many thermospheric and upper mesospheric processes. By employing historical geomagnetic indices, the model also allows for reconstruction of the EPP indirect effect since 1850. We found secular variations of solar cycle-averaged stratospheric EPP-NOy depositions on the order of 1 GM. In particular, we model a reduction of the EPP-NOy deposition rate during the last 3 decades, related to the coincident decline of geomagnetic activity that corresponds to 1.8 % of the NOy production rate by N2O oxidation. As the decline of the geomagnetic activity level is expected to continue in the

Calculations of nuclear data for the reactions of neutrons and protons with heavy nuclei at energy from 1 MeV up to 2 GeV

International Nuclear Information System (INIS)

Konshin, V.A.

1995-01-01

Several nuclear model codes were applied to calculations of nuclear data in the energy region from 1 MeV to 2 GeV. At energies from 1 to 20 MeV the statistical model code STAPRE was used for calculations of the neutron cross-sections for fission, (n,2n) and (n,3n) reaction cross-sections for 71 actinide isotopes. In the energy region from 10 to 100 MeV the nuclear theory code GNASH was used to calculate the neutron fission and (n,xn) cross-sections for 238 U, 235 U, 239 Pu, 232 Th, 237 Np, 238 Pu, 241 Am, 243 Am, 245 Cm and 246 Cm. At energies from 100 MeV to 2 GeV the intranuclear cascade-exciton model including the fission process was applied to calculations of the interactions of protons and neutrons with actinides and the calculated results are compared with experimental data. (author)

On calculation of difference in specific heats at constant pressure and constant volume using an empiric Nernst-Lindeman equation

International Nuclear Information System (INIS)

Leont'ev, K.L.

1981-01-01

Known theoretical and empirical formulae are considered for the difference in specific heats at constant pressure and volume. On the basis of the Grunaiser law on the ratio of specific heat to thermal expansion and on the basis of the correlation proposed by the author, between this ratio and average velocity of elastic waves obtained in a new expression for the difference in specific heats and determined are conditions at which empiric Nernst-Lindeman equation can be considered to be strict. Results of calculations for metals with fcc lattice are presented

Calculations of neutron and proton induced reaction cross sections for actinides in the energy region from 10 MeV to 1 GeV

International Nuclear Information System (INIS)

Konshin, V.A.

1995-01-01

Several nuclear model codes were applied to calculations of nuclear data in the energy region from 10 MeV to 1 GeV. At energies up to 100 MeV the nuclear theory code GNASH was used for nuclear data calculation for incident neutrons for 238 U, 233-236 U, 238-242 Pu, 237 Np, 232 Th, 241-243 Am and 242-247 Cm. At energies from 100 MeV to 1 GeV the intranuclear cascade exciton model including the fission process was applied to calculations of protons and neutrons with 233 U, 235 U, 238 U, 232 Th, 232 Pa, 237 Np, 238 Np, 239 Pu, 241 Am, 242 Am and 242-248 Cm. Determination of parameter systematics was a major effort in the present work that was aimed at improving the predictive capability of the models used. An emphasis was made on a simultaneous analysis of data for a variety of reaction channels for the nucleus considered, as well as of data that are available for nearby nuclei or other incident particles. Comparison with experimental data available on multiple reaction cross sections, isotope yields, fission cross sections, particle multiplicities, secondary particle spectra, and double differential cross sections indicates that the calculations reproduce the trends, and often the details, of the experimental data. (author)

Calculations of neutron and proton induced reaction cross sections for actinides in the energy region from 10MeV to 1GeV

International Nuclear Information System (INIS)

Konshin, V.A.

1995-06-01

Several nuclear model codes were applied to calculations of nuclear data in the energy region from 10MeV to 1GeV. At energies up to 100MeV the nuclear theory code GNASH was used for nuclear data calculation for neutrons incident for on 238 U, 233-236 U, 238-242 Pu, 237 Np, 232 Th, 241-243 Am and 242-247 Cm. At energies from 100MeV to 1GeV the intranuclear cascade exciton model including the fission process was applied to calculations of protons and neutrons with 233 U, 235 U, 238 U, 232 Th, 232 Pa, 237 Np, 238 Np, 239 Pu, 241 Am, 242 Am and 242-248 Cm. Determination of parameter systematics was a major effort in the present work that was aimed at improving the predictive capability of the models used. An emphasis was placed upon a simultaneous analysis of data for a variety of reaction channels for the nuclei considered, as well as of data that are available for nearby nuclei or for other incident particles. Comparisons with experimental data available on multiple reaction cross sections, isotope yields, fission cross sections, particle multiplicities, secondary particle spectra, and double differential cross sections indicate that the calculations reproduce the trends, and often the details, of the measurements data. (author) 82 refs

Semi-supervised and unsupervised extreme learning machines.

Science.gov (United States)

Huang, Gao; Song, Shiji; Gupta, Jatinder N D; Wu, Cheng

2014-12-01

Extreme learning machines (ELMs) have proven to be efficient and effective learning mechanisms for pattern classification and regression. However, ELMs are primarily applied to supervised learning problems. Only a few existing research papers have used ELMs to explore unlabeled data. In this paper, we extend ELMs for both semi-supervised and unsupervised tasks based on the manifold regularization, thus greatly expanding the applicability of ELMs. The key advantages of the proposed algorithms are as follows: 1) both the semi-supervised ELM (SS-ELM) and the unsupervised ELM (US-ELM) exhibit learning capability and computational efficiency of ELMs; 2) both algorithms naturally handle multiclass classification or multicluster clustering; and 3) both algorithms are inductive and can handle unseen data at test time directly. Moreover, it is shown in this paper that all the supervised, semi-supervised, and unsupervised ELMs can actually be put into a unified framework. This provides new perspectives for understanding the mechanism of random feature mapping, which is the key concept in ELM theory. Empirical study on a wide range of data sets demonstrates that the proposed algorithms are competitive with the state-of-the-art semi-supervised or unsupervised learning algorithms in terms of accuracy and efficiency.

Conjugal transfer of plasmid pAM beta 1 in Lactobacillus reuteri and between lactobacilli and Enterococcus faecalis.

OpenAIRE

Tannock, G W

1987-01-01

The broad-host-range plasmid pAM beta 1 (erythromycin resistance) was transferred conjugally from Streptococcus lactis to Lactobacillus reuteri, L. murinus, and L. fermentum. Transfer of pAM beta 1 between two L. reuteri strains occurred, and lactobacillus transconjugants could act as donors of pAM beta 1 in crosses with Enterococcus faecalis JH2-2.

Determination of the semi-empiric relationship among the physical density, the concentration and rate between hydrogen and manganese atoms, and a manganese sulfate solution; Determinacao da relacao semi-empirica entre a densidade fisica, concentracao e razao entre atomos de hidrogenio e manganes em uma solucao de sulfato de manganes

Energy Technology Data Exchange (ETDEWEB)

Bittencourt, Guilherme Rodrigues [Comissao Nacional de Energia Nuclear (CNEN), Rio de Janeiro, RJ (Brazil). PIBIC; Castro, Leonardo Curvello de; Pereira, Walsan W.; Patrao, Karla C. de Souza; Fonseca, Evaldo S. da; Dantas, Maria Leticia [Instituto de Radioprotecao e Dosimetria (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil). Lab. Nacional de Metrologia das Radiacoes Ionizantes (LNMRI). Lab. de Neutrons

2009-07-01

The bath of a manganese sulfate (BMS) is a system for absolute standardization of the neutron sources. This work establishes a functional relationship based on semi-empirical methods for the theoretical prediction of physical density values, concentration and rate between the hydrogen and manganese atoms presents in the solution of the BMS

Economic Comparison of an Empirical Versus Diagnostic-Driven Strategy for Treating Invasive Fungal Disease in Immunocompromised Patients.

Science.gov (United States)

Barnes, Rosemary; Earnshaw, Stephanie; Herbrecht, Raoul; Morrissey, Orla; Slavin, Monica; Bow, Eric; McDade, Cheryl; Charbonneau, Claudie; Weinstein, David; Kantecki, Michal; Schlamm, Haran; Maertens, Johan

2015-06-01

Patients with persistent or recurrent neutropenic fevers at risk of invasive fungal disease (IFD) are treated empirically with antifungal therapy (AFT). Early treatment using a diagnostic-driven (DD) strategy may reduce clinical and economic burdens. We compared costs and outcomes of both strategies from a UK perspective. An empirical strategy with conventional amphotericin B deoxycholate (C-AmB), liposomal amphotericin B (L-AmB), or caspofungin was compared with a DD strategy (initiated based on positive ELISA results for galactomannan antigen) and/or positive results for Aspergillus species on polymerase chain reaction assay) using C-AmB, voriconazole, or L-AmB in a decision-analytic model. Rates of IFD incidence, overall mortality, and IFD-related mortality in adults expected to be neutropenic for ≥10 days were obtained. The empirical strategy was assumed to identify 30% of IFD and targeted AFT to improve survival by a hazard ratio of 0.589. AFT-specific adverse events were obtained from a summary of product characteristics. Resource use was obtained, and costs were estimated by using standard UK costing sources. All costs are presented in 2012 British pounds sterling. Total costs were 32% lower for the DD strategy (£1561.29) versus the empirical strategy (£2301.93) due to a reduced incidence of adverse events and decreased use of AFT. Administration of AFT was reduced by 41% (DD strategy, 74 of 1000; empirical strategy, 125 of 1000), with similar survival rates. This study suggests that a DD strategy is likely to be cost-saving versus empirical treatment for immunocompromised patients with persistent or recurrent neutropenic fevers. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

A semi-classical analysis of Dirac fermions in 2+1 dimensions

International Nuclear Information System (INIS)

Maiti, Moitri; Shankar, R

2012-01-01

We investigate the semi-classical dynamics of massless Dirac fermions in 2+1 dimensions in the presence of external electromagnetic fields. By generalizing the α matrices by two generators of the SU(2) group in the (2S + 1)-dimensional representation and doing a certain scaling, we formulate an S → ∞ limit where the orbital and the spinor degrees become classical. We solve for the classical trajectories for a free particle on a cylinder and a particle in a constant magnetic field. We compare the semi-classical spectrum, obtained by Bohr–Sommerfeld quantization with the exact quantum spectrum for low values of S. For the free particle, the semi-classical spectrum is exact. For the particle in a constant magnetic field, the semi-classical spectrum reproduces all the qualitative features of the exact quantum spectrum at all S. The quantitative fit for S = 1/2 is reasonably good. (paper)

Molecular orbital calculations using chemical graph theory

CERN Document Server

Dias, Jerry Ray

1993-01-01

Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive...

Solubility-limited concentrations and aqueous speciation fo U, Pu, Np, Am and Tc: Comparison between results of Bruno and Sellin (1992) and calculations using GEMBOCHS (version R16)

International Nuclear Information System (INIS)

Bruton, C.J.

1995-05-01

Aqueous speciation and solubility-limited concentrations of U, Pu, Np, Am and Tc were calculated with EQ3/6 and version comR16 of the GEMBOCHS data base for comparison to similar calculations made by Bruno and Sellin (1992) for the SKB 91 exercise. Bruno and Sellin utilized data from the older 0288 version of the EQ3/6 data base but substituted their own data sets for U and Pu. Equilibria were computed in representative fresh and saline Finnsjoen-waters under oxidizing and reducing conditions. The comparisons showed that slight discrepancies exist for U because Bruno and Sellin used thermodynamic data from sources that pre-date the NEA data base. This NEA data base is incorporated into GEMBOCHS. Discrepancy also exists for Pu under reducing conditions because of the choice of thermodynamic data for solid Pu(OH) 4 . GEMBOCHS predicts Pu concentrations in solution that are about 1 to 2 orders of magnitude greater than Bruno and Sellin's values. Np concentration in the oxidizing saline water computed with GEMBOCHS is 20 times higher than Bruno and Sellin's value. Under reducing conditions, however, GEMBOCHS predicts an order of magnitude less Np in solution. GEMBOCHS computes Am concentrations in solution about 2--3-times larger than those of Bruno and Sellin. Bruno and Sellin's data base lacks the aqueous species Am(CO 3 ) 2 - although this species occurs only sparingly (< 10 mol%) in the fresh waters. Overall Tc data bases differ significantly because more recent critical compilations of Tc data have been incorporated into GEMBOCHS since Bruno and Sellin's 0288 version. Nonetheless, results for Tc are broadly similar, although GEMBOCHS predicts Tc concentrations about 1.7 times higher than Bruno and Sellin's values for the reducing waters

New Insights into the Potential Roles of 3-Iodothyronamine (T1AM and Newly Developed Thyronamine-Like TAAR1 Agonists in Neuroprotection

Directory of Open Access Journals (Sweden)

Lorenza Bellusci

2017-12-01

Full Text Available 3-Iodothyronamine (T1AM is an endogenous high-affinity ligand of the trace amine-associated receptor 1 (TAAR1, detected in mammals in many organs, including the brain. Recent evidence indicates that pharmacological TAAR1 activation may offer a novel therapeutic option for the treatment of a wide range of neuropsychiatric and metabolic disorders. To assess potential neuroprotection by TAAR1 agonists, in the present work, we initially investigated whether T1AM and its corresponding 3-methylbiaryl-methane analog SG-2 can improve learning and memory when systemically administered to mice at submicromolar doses, and whether these effects are modified under conditions of MAO inhibition by clorgyline. Our results revealed that when i.p. injected to mice, both T1AM and SG-2 produced memory-enhancing and hyperalgesic effects, while increasing ERK1/2 phosphorylation and expression of transcription factor c-fos. Notably, both compounds appeared to rely on the action of ubiquitous enzymes MAO to produce the corresponding oxidative metabolites that were then able to activate the histaminergic system. Since autophagy is key for neuronal plasticity, in a second line of experiments we explored whether T1AM and synthetic TAAR1 agonists SG1 and SG2 were able to induce autophagy in human glioblastoma cell lines (U-87MG. After treatment of U-87MG cells with 1 μM T1AM, SG-1, SG-2 transmission electron microscopy (TEM and immunofluorescence (IF showed a significant time-dependent increase of autophagy vacuoles and microtubule-associated protein 1 light chain 3 (LC3. Consistently, Western blot analysis revealed a significant increase of the LC3II/LC3I ratio, with T1AM and SG-1 being the most effective agents. A decreased level of the p62 protein was also observed after treatment with T1AM and SG-1, which confirms the efficacy of these compounds as autophagy inducers in U-87MG cells. In the process to dissect which pathway induces ATG, the effects of these compounds

Natural widths of atomic K and L levels, Kα X-ray lines and several KLL Auger lines

International Nuclear Information System (INIS)

Krause, M.O.; Oliver, J.H.

1979-01-01

Semi-empirical values of the natural widths of K, L 1 , L 2 , and L 3 levels, Kα 1 and Kα 2 x-ray lines, and KL 1 L 1 , KL 1 L 2 and KL 2 L 3 Auger lines for the elements 10 1 ,L 2 , L 3 ) is obtained from the relation GAMMA/sub i/=GAMMA/sub R/,i/ω/sub i/, using the theoretical radiative rate GAMMA/sub R/,i from Scofield's relativistic, relaxed Hartree-Fock calculation and the fluorescence yield ω/sub i/ from Krause's evaluation. X-ray and Auger lines widths are calculated as the sums of pertinent level widths. This tabulation of natural level and line widths is internally consistent, and is compatible with all relevant experimental and theoretical information. Present semi-empirical widths, especially those of Kα 1 and Kα 2 x-rays, are compared with measured widths. Uncertainties of semi-empirical values are estimated

Development of a semi-analytical method for calculation of the radial dose profile for proton beams in the 0.5-1.0 MeV energy range

International Nuclear Information System (INIS)

Wiklund, Kristin

2004-07-01

There has been an increased interest in the application of protons for radiation therapy during the last decades. The main reason for this is the advantageous shape of the proton dose profile, which offers the possibility of improved treatment outcome. Proton beams and other light ions have because of this observed phenomenon a high efficiency to inflict lethal damage to tumor tissue while sparing normal tissue. Treatment with ions heavier than protons, have also been considered on the basis of radiological arguments. Recently scientists have discovered that not only high-energy electrons inflict severe damage to the DNA, but also low-energy electrons. Those electrons can be produced when protons with energy between 0.5-1 MeV interact with matter. High-accuracy calculations of dose distributions inside tumors and the surrounding tissue are essential for assessing the effectiveness of a given treatment in terms of probability of tumor control and of radiation-induced complications. The use of Monte Carlo methods to simulate radiation transport has become the most accurate means of predicting absorbed dose distributions and other quantities like numbers of track ends, track lengths and angular distributions. Today, there no accurate Monte-Carlo codes for proton transport, not even for low-energy electron transport. Much work is devoted to develop a Monte Carlo code for this purpose. However, for most practical cases in treatment planning, an advantageous solution has been found by combining the intrinsic accuracy of Monte Carlo methods with the swiftness of analytical techniques. In this work, a simple semi-analytical method is developed for fast dose distribution calculations for protons with energy range 0.5-1 MeV. The major part of the energy loss when protons traverse tissue, ends up in the ionizations of the target atoms. The double differential cross sections for this secondary electron production is calculated with Continuous distorted waves-eikonal initial

Improved Formula for the Stress Intensity Factor of Semi-Elliptical Surface Cracks in Welded Joints under Bending Stress

Science.gov (United States)

Peng, Yang; Wu, Chao; Zheng, Yifu; Dong, Jun

2017-01-01

Welded joints are prone to fatigue cracking with the existence of welding defects and bending stress. Fracture mechanics is a useful approach in which the fatigue life of the welded joint can be predicted. The key challenge of such predictions using fracture mechanics is how to accurately calculate the stress intensity factor (SIF). An empirical formula for calculating the SIF of welded joints under bending stress was developed by Baik, Yamada and Ishikawa based on the hybrid method. However, when calculating the SIF of a semi-elliptical crack, this study found that the accuracy of the Baik-Yamada formula was poor when comparing the benchmark results, experimental data and numerical results. The reasons for the reduced accuracy of the Baik-Yamada formula were identified and discussed in this paper. Furthermore, a new correction factor was developed and added to the Baik-Yamada formula by using theoretical analysis and numerical regression. Finally, the predictions using the modified Baik-Yamada formula were compared with the benchmark results, experimental data and numerical results. It was found that the accuracy of the modified Baik-Yamada formula was greatly improved. Therefore, it is proposed that this modified formula is used to conveniently and accurately calculate the SIF of semi-elliptical cracks in welded joints under bending stress. PMID:28772527

The shell effects in s-wave neutron resonance level densities ρ according to combinatorial calculations and on the basis of the semi-classical approach

International Nuclear Information System (INIS)

Kaczmarczyk, Maria

2005-01-01

The results of calculations of level densities ρ, in the vicinity of the neutron binding energy S n , are presented. These results were obtained using the Boehning combinatorial method for the calculation of particle-hole state densities dependent on the number of decompositions of the nucleus excitation energy to energies of independent fermions. The calculation was based on the semi-classical model description in the computation of particle-hole state densities and then of the level densities ρ, and takes into account the existence of energy gaps Δ, located near the Fermi level, in a single particle level scheme. This procedure considerably improved and extended the Boehning calculation method. The results, which were obtained in this way for ρ, for 220 nuclei, reproduce the regularities observed in the experimental values of ρ, which are dependent on the neutron number N, and they agree with the experimental data within two orders of magnitude. In addition, the neutron resonance densities ρ were calculated on the basis of the particle-hole state densities obtained using the analytical formula from Boehning's paper. To make the calculations possible, the values of 'complexity' k, as given in the semi-classical model, and the spin factors R(J), according to the paper by Ryckbosch, were used

AmSUT1, a Sucrose Transporter in Collection and Transport Phloem of the Putative Symplastic Phloem Loader Alonsoa meridionalis1

Science.gov (United States)

Knop, Christian; Stadler, Ruth; Sauer, Norbert; Lohaus, Gertrud

2004-01-01

A sucrose (Suc) transporter cDNA has been cloned from Alonsoa meridionalis, a member of the Scrophulariaceae. This plant species has an open minor vein configuration and translocates mainly raffinose and stachyose in addition to Suc in the phloem (C. Knop, O. Voitsekhovskaja, G. Lohaus [2001] Planta 213: 80–91). These are typical properties of symplastic phloem loaders. For functional characterization, AmSUT1 cDNA was expressed in bakers' yeast (Saccharomyces cerevisiae). Substrate and inhibitor specificities, energy dependence, and Km value of the protein agree well with the properties measured for other Suc transporters of apoplastic phloem loaders. A polyclonal antiserum against the 17 N-terminal amino acids of the A. meridionalis Suc transporter AmSUT1 was used to determine the cellular localization of the AmSUT1 protein. Using fluorescence labeling on sections from A. meridionalis leaves and stems, AmSUT1 was localized exclusively in phloem cells. Further histological characterization identified these cells as companion cells and sieve elements. p-Chloromercuribenzenesulfonic acid affected the sugar exudation of cut leaves in such a way that the exudation rates of Suc and hexoses decreased, whereas those of raffinose and stachyose increased. The data presented indicate that phloem loading of Suc and retrieval of Suc in A. meridionalis are at least partly mediated by the activity of AmSUT1 in addition to symplastic phloem loading. PMID:14730068

TR-LIF LIFETIME MEASUREMENTS AND HFR+CPOL CALCULATIONS OF RADIATIVE PARAMETERS IN VANADIUM ATOM (V I)

International Nuclear Information System (INIS)

Wang, Q.; Jiang, L. Y.; Shang, X.; Tian, Y. S.; Dai, Z. W.; Quinet, P.; Palmeri, P.; Zhang, W.

2014-01-01

Radiative lifetimes of 79 levels belonging to the 3d 3 4s4p, 3d 4 4p, 3d 3 4s5p, 3d 4 5p, and 3d 3 4s4d configurations of V I with energy from 26,604.807 to 46,862.786 cm –1 have been measured using time-resolved laser-induced fluorescence (TR-LIF) spectroscopy in laser-produced plasma. The lifetime values reported in this paper are in the range of 3.3-494 ns, and the uncertainties of these measurements are within ±10%. A good agreement was obtained with previous data. HFR+CPOL calculations have been performed and used to combine the calculated branching fractions with the available experimental lifetimes to determine semi-empirical transition probabilities for 784 V I transitions

Development of semi-empirical equations for In-water dose distribution using Co-60 beams

International Nuclear Information System (INIS)

Abdalla, Siddig Abdalla Talha

2001-08-01

Knowledge of absorbed dose distribution is essential for the management of cancer using Co-60 teletherapy. Since direct measurement of dose in patient is impossible, indirect assessments are always carried. In this study direct assessments in phantoms were taken for dose distribution data. Mainly we concentrated on central axis dose and isodose curves data, which are essential for treatment planning. We started by development of a semi-empirical method which uses a more restricted number of measurements and uses graphical relation to develop the dose distribution. This method was based on the decrement lines method which was introduced by Orchard (1964) to develop isodose curve. In the beginning the already developed percent depth dose, Pdd, equation was modified and used to plot the Pdd lines for randomly selected field sizes. After that the dose profiles at depths 5, 10, 15 and 20 cm for randomly selected field sizes were plotted from the direct measurement. Then with the help of the PDD's equation, an equation for the slope of decrement lines is developed. From this slope equation a relation that gives the off axial distance was found. Making use of these relations, the iso lines 80%, 50% and 20% were plotted for the field sizes: 6*6 cm 2 , 10*10 cm 2 and 18*18 cm 2 . Finally these plotted lines were compared to their correspondents from the manufacturer and those used in the hospital (Rick). (Author)

Calculations of carrier localization in InxGa1-xN

International Nuclear Information System (INIS)

Wang, Lin-Wang

2001-01-01

The electronic structures of cubic InGaN systems are calculated using an atomistic empirical pseudopotential method. Two extreme cases are studied. One is a pure InN quantum dot embedded in a pure GaN matrix, another is a pure In x Ga 1-x N alloy without clustering. We find hole localizations in both cases. The hole wave function starts to be localized as soon as a few In atoms segregate to form a small cluster, while the electron wave function only becomes localized after the number of In atoms in the quantum dot becomes larger than 200. The hole state is also strongly localized in a pure In x Ga 1-x N alloy, on top of randomly formed (110) directioned In-N-In chains. Using one proposed model, we have calculated the hole energy fluctuation, and related that to photoluminescence linewidth. The calculated linewidth is about 100 meV, close to the experimental results. Wurtzite InGaN is also studied for optical anisotropies. We find that in both quantum dot and pure alloy, the polarization is in the xy plane perpendicular to the c axis of the wurtzite structure

Carbon 13 nuclear magnetic resonance chemical shifts empiric calculations of polymers by multi linear regression and molecular modeling

International Nuclear Information System (INIS)

Da Silva Pinto, P.S.; Eustache, R.P.; Audenaert, M.; Bernassau, J.M.

1996-01-01

This work deals with carbon 13 nuclear magnetic resonance chemical shifts empiric calculations by multi linear regression and molecular modeling. The multi linear regression is indeed one way to obtain an equation able to describe the behaviour of the chemical shift for some molecules which are in the data base (rigid molecules with carbons). The methodology consists of structures describer parameters definition which can be bound to carbon 13 chemical shift known for these molecules. Then, the linear regression is used to determine the equation significant parameters. This one can be extrapolated to molecules which presents some resemblances with those of the data base. (O.L.). 20 refs., 4 figs., 1 tab

Inorganic Salt Interference on CO2+ in Aerodyne AMS and ACSM Organic Aerosol Composition Studies.

Science.gov (United States)

Pieber, Simone M; El Haddad, Imad; Slowik, Jay G; Canagaratna, Manjula R; Jayne, John T; Platt, Stephen M; Bozzetti, Carlo; Daellenbach, Kaspar R; Fröhlich, Roman; Vlachou, Athanasia; Klein, Felix; Dommen, Josef; Miljevic, Branka; Jiménez, José L; Worsnop, Douglas R; Baltensperger, Urs; Prévôt, André S H

2016-10-04

Aerodyne aerosol mass spectrometer (AMS) and Aerodyne aerosol chemical speciation monitor (ACSM) mass spectra are widely used to quantify organic aerosol (OA) elemental composition, oxidation state, and major environmental sources. The OA CO 2 + fragment is among the most important measurements for such analyses. Here, we show that a non-OA CO 2 + signal can arise from reactions on the particle vaporizer, ion chamber, or both, induced by thermal decomposition products of inorganic salts. In our tests (eight instruments, n = 29), ammonium nitrate (NH 4 NO 3 ) causes a median CO 2 + interference signal of +3.4% relative to nitrate. This interference is highly variable between instruments and with measurement history (percentiles P 10-90 = +0.4 to +10.2%). Other semi-refractory nitrate salts showed 2-10 times enhanced interference compared to that of NH 4 NO 3 , while the ammonium sulfate ((NH 4 ) 2 SO 4 ) induced interference was 3-10 times lower. Propagation of the CO 2 + interference to other ions during standard AMS and ACSM data analysis affects the calculated OA mass, mass spectra, molecular oxygen-to-carbon ratio (O/C), and f 44 . The resulting bias may be trivial for most ambient data sets but can be significant for aerosol with higher inorganic fractions (>50%), e.g., for low ambient temperatures, or laboratory experiments. The large variation between instruments makes it imperative to regularly quantify this effect on individual AMS and ACSM systems.

Molecular orbital calculations of the unpaired electron distribution and electric field gradients in divalent paramagnetic Ir complexes

International Nuclear Information System (INIS)

Nogueira, S.R.; Vugman, N.V.; Guenzburger, D.

1988-01-01

Semi-empirical Molecular Orbital calculations were performed for the paramagnetic complex ions [Ir(CN) 5 ] 3- , [Ir(CN) 5 Cl] 4- and [Ir(CN) 4 Cl 2 ] 4- . Energy levels schemes and Mulliken-type populations were obtained. The distribution of the unpaired spin over the atoms in the complexes was derived, and compared to data obtained from Electron Paramagnetic Resonance spectra with the aid of a Ligand Field model. The electric field gradients at the Ir nucleus were calculated and compared to experiment. The results are discussed in terms of the chemical bonds formed by Ir and the ligands. (author) [pt

Probabilistic Requirements (Partial) Verification Methods Best Practices Improvement. Variables Acceptance Sampling Calculators: Empirical Testing. Volume 2

Science.gov (United States)

Johnson, Kenneth L.; White, K. Preston, Jr.

2012-01-01

The NASA Engineering and Safety Center was requested to improve on the Best Practices document produced for the NESC assessment, Verification of Probabilistic Requirements for the Constellation Program, by giving a recommended procedure for using acceptance sampling by variables techniques as an alternative to the potentially resource-intensive acceptance sampling by attributes method given in the document. In this paper, the results of empirical tests intended to assess the accuracy of acceptance sampling plan calculators implemented for six variable distributions are presented.

An engineered Calvin-Benson-Bassham cycle for carbon dioxide fixation in Methylobacterium extorquens AM1.

Science.gov (United States)

von Borzyskowski, Lennart Schada; Carrillo, Martina; Leupold, Simeon; Glatter, Timo; Kiefer, Patrick; Weishaupt, Ramon; Heinemann, Matthias; Erb, Tobias J

2018-04-03

Organisms are either heterotrophic or autotrophic, meaning that they cover their carbon requirements by assimilating organic compounds or by fixing inorganic carbon dioxide (CO 2 ). The conversion of a heterotrophic organism into an autotrophic one by metabolic engineering is a long-standing goal in synthetic biology and biotechnology, because it ultimately allows for the production of value-added compounds from CO 2 . The heterotrophic Alphaproteobacterium Methylobacterium extorquens AM1 is a platform organism for a future C1-based bioeconomy. Here we show that M. extorquens AM1 provides unique advantages for establishing synthetic autotrophy, because energy metabolism and biomass formation can be effectively separated from each other in the organism. We designed and realized an engineered strain of M. extorquens AM1 that can use the C1 compound methanol for energy acquisition and forms biomass from CO 2 by implementation of a heterologous Calvin-Benson-Bassham (CBB) cycle. We demonstrate that the heterologous CBB cycle is active, confers a distinct phenotype, and strongly increases viability of the engineered strain. Metabolic 13 C-tracer analysis demonstrates the functional operation of the heterologous CBB cycle in M. extorquens AM1 and comparative proteomics of the engineered strain show that the host cell reacts to the implementation of the CBB cycle in a plastic way. While the heterologous CBB cycle is not able to support full autotrophic growth of M. extorquens AM1, our study represents a further advancement in the design and realization of synthetic autotrophic organisms. Copyright © 2018. Published by Elsevier Inc.

Investigation of excitation functions using new evaluated empirical and semi-empirical systematic for 14-15 MeV (n, t) reaction cross sections

International Nuclear Information System (INIS)

Tel, E.; Aydin, E. G.; Aydin, A.; Kaplan, A.

2007-01-01

The hybrid reactor is a combination of the fusion and fission processes. In the fusion-fission hybrid reactor, tritium self-sufficiency must be maintained for a commercial power plant. For self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. Working out the systematics of (n,t) reaction cross sections is of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at energies up to 20 MeV. In this study, we have investigated the asymmetry term effect for the (n,t) reaction cross sections at 14-15 neutron incident energy. It has been discussed the odd even effect and the pairing effect considering binding energy systematic of the nuclear shell model for the new experimental data and new cross section formulas (n,t) reactions developed by Tel et al. We have determined a different parameter groups by the classification of nuclei into even-even, even-odd and odd-even for (n,t) reactions cross sections. The obtained empirical formulas by fitting two parameter for (n,t) reactions were given. All calculated results have been compared with the experimental data. By using the new cross sections formulas (n,t) reactions the obtained results have been discussed and compared with the available experimental data

Characteristics of the quarry as shielding for "2"4"1AmBe neutrons and monoenergetic photons

International Nuclear Information System (INIS)

Vega C, H. R.; Hernandez D, V. M.; Letechipia de L, C.; Salas L, M. A.; Rodriguez R, J. A.; Juarez A, C. A.

2016-09-01

Shielding is an important element in radiation protection since allows the management of radiation sources. Currently there are different materials of natural or anthropogenic origin that are used as shielding for both photons and neutrons. The quarry is a material of natural origin and abundant in our country, which is used in construction or for the manufacture of sculptures, however its characteristics as shielding have not been reported. In this paper we report some of the properties of the quarry as shielding for monoenergetic photons and for neutrons produced by an isotopic neutron source of "2"4"1AmBe. A quarry piece was used to determine its density and its chemical composition, with the XCOM code the elemental composition was determined and the mass interaction and total attenuation coefficients of the quarry were determined with photons of 10"-"3 to 10"-"5 MeV; the interaction coefficients included coherent dispersion, photoelectric absorption, Compton dispersion and the production of pairs in the nuclear and electronic field. Using the MCNP5 code, a narrow geometry attenuation experiment was modeled and the photon fluence was estimated that reaches a point detector at a distance of 42 cm from a point source, isotropic and monoenergetic photon when the source and the point detector were added quarry pieces of different thicknesses. The reduction of the number of photons as a function of the thickness of the quarry was used to determine the coefficient of linear attenuation of the quarry before photons of 0.03, 0.07, 0.1, 0.3, 1, 2 and 3 MeV that were the same as those calculated with the XCOM code. With the MCNP, the K a and H(10) transmission curves were also calculated. This same model was used to determined the variation of the "2"4"1AmBe neutron spectrum as a function of quarry thickness, as well as the E_R_O_T and H(10) transmission curves. (Author)

Estimation of ground and excited-state dipole moments of 1, 2-diazines by solvatochromic method and quantum-chemical calculation

DEFF Research Database (Denmark)

Manohara, S.R.; Kumar, V. Udaya; Shivakumaraiah

2013-01-01

chemical calculations using the DFT method by adopting B3LYP/6-31G* level of theory (Gaussian 03) and using the AM1 method (Chem3D Ultra 8.0). It was observed that, dipole moments of diazines in the excited-state (μe) were greater than the corresponding ground-state values (μg), indicating a substantial...

Innovative Instructional Tools from the AMS

Science.gov (United States)

Abshire, W. E.; Geer, I. W.; Mills, E. W.; Nugnes, K. A.; Stimach, A. E.

2016-12-01

Since 1996, the American Meteorological Society (AMS) has been developing online educational materials with dynamic features that engage students and encourage additional exploration of various concepts. Most recently, AMS transitioned its etextbooks to webBooks. Now accessible anywhere with internet access, webBooks can be read with any web browser. Prior versions of AMS etextbooks were difficult to use in a lab setting, however webBooks are much easier to use and no longer a hurdle to learning. Additionally, AMS eInvestigations Manuals, also in webBook format, include labs with innovative features and educational tools. One such example is the AMS Climate at a Glance (CAG) app that draws data from NOAA's Climate at a Glance website. The user selects historical data of a given parameter and the app calculates various statistics revealing whether or not the results are consistent with climate change. These results allow users to distinguish between climate variability and climate change. This can be done for hundreds of locations across the U.S. and on multiple time scales. Another innovative educational tool used in AMS eInvestigations Manuals is the AMS Conceptual Climate Energy Model (CCEM). The CCEM is a computer simulation designed to enable users to track the paths that units of energy might follow as they enter, move through and exit an imaginary system according to simple rules applied to different scenarios. The purpose is to provide insight into the impacts of physical processes that operate in the real world. Finally, AMS educational materials take advantage of Google Earth imagery to reproduce the physical aspects of globes, allowing users to investigate spatial relationships in three dimensions. Google Earth imagery is used to explore tides, ocean bottom bathymetry and El Nino and La Nina. AMS will continue to develop innovative educational materials and tools as technology advances, to attract more students to the Earth sciences.

Design of semi-rigid type of flexible pavements

Directory of Open Access Journals (Sweden)

Pranshoo Solanki

2017-03-01

Full Text Available The primary objective of the study presented in this paper is to develop design curves for performance prediction of stabilized layers and to compare semi-rigid flexible pavement designs between the empirical AASHTO 1993 and the mechanistic-empirical pavement design methodologies. Specifically, comparisons were made for a range of different sections consisting of cementitious layers stabilized with different types and percentages of additives. It is found that the design thickness is influenced by the type of soil, additive, selection of material property and design method. Cost comparisons of sections stabilized with different percentage and type of additives showed that CKD-stabilization provides economically low cost sections as compared to lime- and CFA-stabilized sections. Knowledge gained from the parametric analysis of different sections using AASHTO 1993 and MEPDG is expected to be useful to pavement designers and others in implementation of the new MEPDG for future pavement design. Keywords: Semi-rigid, Mechanistic, Resilient modulus, Fatigue life, Reliability, Traffic

Semi-empirical simulation of thermoluminescent response under different filter geometries; Simulacao semi-empirica da resposta termoluminescente sob diferentes geometrias de filtro

Energy Technology Data Exchange (ETDEWEB)

Shammas, Gabriel Issa Jabra

2006-07-01

Many thermoluminescent materials has been developed and used for photon personal dosimetry but no one has all desired characteristics alone. These characteristics include robustness, high sensitivity, energy photon independence, large range of photon energy detection, good reproducibility, small fading and simple glow curve with peaks above 150 deg C. Calcium Sulfate Dysprosium doped (CaSO{sub 4}:Dy) phosphor Thermoluminescent Dosimeter (TLD) has been used by many laboratories, mainly in Brazil and India. Another interesting phosphor is Calcium Fluoride (CaF{sub 2}). These phosphor advantages begin to be more required and its disadvantages have became more apparent, in a global market more and more competitive. These phosphors are used in environmental and area monitoring, once they present more sensibility than other phosphors, like LiF:Mg. Theirs mainly disadvantage is a strong energetic dependence response, which must be corrected for theirs application in the field, where photon radiation is unknown a priori. An interesting way do make this correction in orthogonal incidence of the radiation on the phosphor is to interject a plane leaked filter between the beam and the phosphor. In order to reduce the energetic dependence on any incidence angle, reducing the field dose measurement uncertainty too, this work presents a simulation study on spherical filter geometries. It was simulated photon irradiations with Gamma rays of {sup 60}Co and x-rays of 33; 48 and 118 keV, on many incidence angles from zero to ninety degrees. These semi-empirical computational simulations using finite differences in three dimensions were done in spherical coordinates. The results pointed out the best filter thicknesses and widths, in order to optimize the correction on energetic dependence. (author)

Candidate PET radioligands for cannabinoid CB1 receptors: [18F]AM5144 and related pyrazole compounds

International Nuclear Information System (INIS)

Li Zizhong; Gifford, Andrew; Liu Qian; Thotapally, Rajesh; Ding Yushin; Makriyannis, Alexandros; Gatley, S. John

2005-01-01

Introduction: The mammalian brain contains abundant G protein-coupled cannabinoid CB 1 receptors that respond to Δ 9 -tetrahydrocannabinol, the active ingredient of cannabis. The availability of a positron emission tomography (PET) radioligand would facilitate studies of the addictive and medicinal properties of compounds that bind to this receptor. Among the known classes of ligands for CB 1 receptors, the pyrazoles are attractive targets for radiopharmaceutical development because they are antagonists and are generally less lipophilic than the other classes. Methods: A convenient high-yield synthesis of N-(4-[ 18 F]fluorophenyl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)- 1H-pyrazole-3-carboxamide (AM5144) was devised by coupling the appropriate pyrazole-3-carboxyl chloride compound with 4-[ 18 F]fluoroaniline. The labeled precursor was synthesized from 1-[ 18 F]fluoro-4-nitrobenzene in 60% radiochemical yield for 10 min using an improved procedure involving sodium borohydride reduction with cobalt chloride catalysis. The product was purified by HPLC to give a specific activity >400 mCi/μmol and a radiochemical purity >95%, and a PET study was conducted in a baboon. Results: Although the regional uptake of AM5144 in baboon brain was consistent with binding to cannabinoid CB 1 receptors, absolute uptake at 1 receptor ligands is not surprising because of their high lipophilicity as compared with most brain PET radiotracers. However, for nine pyrazole compounds for which rodent data are available, brain uptake and calculated logP values are not correlated. Thus, high logP values should not preclude evaluation of radiotracers for targets such as the CB 1 receptor that may require very lipophilic ligands

Plutonium measurements on the 1 MV AMS system at the Centro Nacional de Aceleradores (CNA)

International Nuclear Information System (INIS)

Chamizo, Elena; Enamorado, Santiago Miguel; Garcia-Leon, Manuel; Suter, Martin; Wacker, Lukas

2008-01-01

Plutonium isotopes have been recently added to the list of radionuclides that can be measured with the new generation of compact AMS facilities. In this paper we present first experimental results concerning the development of the plutonium AMS technique at 680 kV on the 1 MV AMS system at the Centro Nacional de Aceleradores (CNA) in Sevilla, Spain. This is the first compact AMS machine designed and manufactured by High Voltage Engineering Europa. As we demonstrate, the obtained backgrounds for 239,240 Pu, of about 10 6 atoms, and the 239 Pu/ 238 U mass suppression factor, in the range of 10 -9 , compare to the ones achieved on other AMS facilities. With the measurement of reference materials provided by the International Atomic Energy Agency (IAEA-375, IAEA-Soil-6, IAEA-381) and samples already studied on the 600 kV compact ETH/PSI AMS system at Zuerich, we show that the CNA system can be perfectly used for the routine measurement of plutonium isotopes at environmental levels.

The semi-Hooperon: Gamma-ray and anti-proton excesses in the Galactic Center

Science.gov (United States)

Arcadi, Giorgio; Queiroz, Farinaldo S.; Siqueira, Clarissa

2017-12-01

A puzzling excess in gamma-rays at GeV energies has been observed in the center of our galaxy using Fermi-LAT data. Its origin is still unknown, but it is well fitted by Weakly Interacting Massive Particles (WIMPs) annihilations into quarks with a cross section around 10-26 cm3s-1 with masses of 20-50 GeV, scenario which is promptly revisited. An excess favoring similar WIMP properties has also been seen in anti-protons with AMS-02 data potentially coming from the Galactic Center as well. In this work, we explore the possibility of fitting these excesses in terms of semi-annihilating dark matter, dubbed as semi-Hooperon, with the process WIMP WIMP → WIMP X being responsible for the gamma-ray excess, where X = h , Z. An interesting feature of semi-annihilations is the change in the relic density prediction compared to the standard case, and the possibility to alleviate stringent limits stemming from direct detection searches. Moreover, we discuss which models might give rise to a successful semi-Hooperon setup in the context of Z3,Z4 and extra "dark" gauge symmetries.

A semi-Markov model for the duration of stay in a non-homogenous ...

African Journals Online (AJOL)

The semi-Markov approach to a non-homogenous manpower system is considered. The mean duration of stay in a grade and the total duration of stay in the system are obtained. A renewal type equation is developed and used in deriving the limiting distribution of the semi – Markov process. Empirical estimators of the ...

Transesterification of Jatropha curcas oil glycerides: Theoretical and experimental studies of biodiesel reaction

Energy Technology Data Exchange (ETDEWEB)

Neyda C. Om Tapanes; Donato A. Gomes Aranda; Jose W. de Mesquita Carneiro; Octavio A. Ceva Antunes [Universidade Federal do Rio de Janeiro, Rio de Janeiro (Brazil). Laboratorio GREENTEC

2008-08-15

Vegetal oil, also known as triglycerides, is a mixture of fatty acid triesters of glycerol. In the triglycerides alkyl chains of Jatropha curcas oil, predominate the palmitic, oleic and linoleic fatty acids. The process usually used to convert these triglycerides to biodiesel is called transesterification. The overall process is a sequence of three equivalent, consecutive and reversible reactions, in which di- and monoglycerides are formed as intermediates. Semi-empirical AM1 molecular orbital calculations were used to investigate the reaction pathways of base-catalyzed transesterification of glycerides of palmitic, oleic and linoleic acid. The most probable pathway and the rate determining-step of the reactions were estimated from the molecular orbital calculations. Our results suggest the formation of only one tetrahedral intermediate, which in a subsequent step rearranges to form the products. The rate determining-step is the break of this tetrahedral intermediate. 27 refs., 6 figs., 4 tabs.

AMS_02 Particle Physics Detector Technologies Orbiting the Earth (1/2)

CERN Multimedia

CERN. Geneva

2012-01-01

AMS-02 has taken the high performance technologies used in particle physics and implemented them for use in low Earth orbit. Safety aspects for the Space Shuttle flight, that carried AMS_02 to the International Space Station, Space environment and inaccessibility during the life of AMS_02 are some of the aspects which have driven the design of the experiment. The technical challenges to build such a detector have been surmounted through the close collaboration amongst the AMS scientists and industries around the world. Their efforts have resulted in the development of new technologies and higher standards of precision.

Calculation of glass forming ranges in Al-Ni-RE (Ce, La, Y) ternary alloys and their sub-binaries based on Miedema's model

International Nuclear Information System (INIS)

Sun, S.P.; Yi, D.Q.; Liu, H.Q.; Zang, B.; Jiang, Y.

2010-01-01

Research highlights: → A method based on semi-empirical Miedema's and Toop's model for predicting glass forming range of ternary alloy system has been systematically described. → The method is superior to conventional models by considering the effect of the thermodynamic asymmetric component when dealing with a ternary alloy system. → The glass forming ranges of Al-Ni-RE (Al-Ni-Ce, Al-Ni-Y and Al-Ni-La) systems and their sub-binaries have been successfully calculated. → The present calculations using the method are in well agreement with experiments. → This model is especially useful for predicting the glass forming range of ternary alloy system because the calculations do not require experimental data. - Abstract: A method based on the semi-empirical Miedema's and Toop's model for calculating the glass forming range of a ternary alloy system was systematically described. The method is superior to conventional models by considering the effect of the thermodynamic asymmetric component when dealing with a ternary alloy system. Using this method, the glass forming ranges of Al-Ni-RE (Ce, La, Y) systems and their sub-binaries were successfully predicted. The mixing enthalpy and mismatch entropy were calculated, and their effects on the glass forming abilities of Al-Ni-RE (Ce, La, Y) systems were also discussed. The glass forming abilities of Al-Ni-Ce, Al-Ni-La and Al-Ni-Y are found to be close. The calculated glass forming ranges agree with experiments well. Meanwhile, the enthalpy change from amorphous phase to solid solution in the glass forming ranges was calculated, and the results suggest that those alloys close to the Ni-RE sub-binary system have higher glass forming abilities.

Application of some Hartree-Fock model calculations to the analysis of atomic and free-ion optical spectra

International Nuclear Information System (INIS)

Hayhurst, T.L.

1980-01-01

Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multiconfiguration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e. wavefunctions with radical correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to screen the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the KI sequence from K 0+ through Fe 7+ , fitting to experimental levels for V 4+ , and Cr 5+ ; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: Energy levels of the Uranium hexahalide complexes, (UX 6 ) 2- for X = F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O/sub h/ symmetry) with corrections proposed by Brian Judd

Application of some Hartree-Fock model calculations to the analysis of atomic and free-ion optical spectra

International Nuclear Information System (INIS)

Hayhurst, T.L.

1980-05-01

Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multi-configuration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e., wavefunctions with radial correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to screen the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the K I sequence from K 0+ through Fe 7+ , fitting to experimental levels for V 4+ , and Cr 5+ ; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: energy levels of the uranium hexahalide complexes, (UX 6 ) 2- for X = F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O/sub h/ symmetry) with corrections proposed by Brian Judd

Thermostatic properties of semi-infinite polarized nuclear matter

International Nuclear Information System (INIS)

Abd-Alla, M.; Hassan, M.Y.M.; Ramadan, S.

1988-03-01

The surface and curvature properties of semi-infinite polarized nuclear matter (SPNM) are calculated using an expansion for the Fermi integrals up to T 2 . A density matrix expansion is obtained for a modified form of Seyler-Blanchard interaction. New parameters that characterize the surface and curvature properties of SPNM are introduced. The level density parameter is extracted from the low temperature expansion of the free energy and compared with previous calculations. A reasonable agreement is obtained for the parameters calculated before. (author). 78 refs, 1 fig., 5 tabs

Valence electron structure and bonding features of RuB2 and OSB2: The empirical electron theory calculations

Institute of Scientific and Technical Information of China (English)

无

2010-01-01

The valence electron structure (VES) of RuB2 and OsB2 were calculated by the empirical electron theory (EET) of solids and molecules and compared with the results derived from the first-principles calculations. The distributions of covalent electrons in different bonds indicate that B-B and B-Me have remarkably covalent bonding characters. Lattice electrons cruising around Me-Me layers are found to have great influences on electronic conductivity and high temperature plasticity. The ultra-high values of elastic constant Cn in the two compounds originate from close-packed covalent bonding along the c axis. Uneven bond strengths and distributions of covalent bonds, especially for B-Afe bonds, yield significant anisotropy. Low ratios of lattice electrons to covalent electrons suggest the intrinsic embrittlement in crystals. The fact that the calculated cohesive energies well agree with experimental results demonstrates the good suitability of the EET calculations in estimating cohesive energy for transition-metal borides.

Am/Cm target glass durability dependence on pH (U). Revision 1

International Nuclear Information System (INIS)

Daniel, W.E.; Best, D.R.

1996-03-01

At the Westinghouse Savannah River Company near Aiken, South Carolina, a process is being developed to safely vitrify all of the highly radioactive americium/curium (Am/Cm) material and a portion of the other fissile actinide materials stored on site. One goal of this campaign is to provide Oak Ridge National Laboratory with the excess Am/Cm so it can be recycled as opposed to simply disposing of it as waste. The vitrification will allow safe transportation of the Am/Cm to Oak Ridge as well as safe storage once it arrives. The Am/Cm Target glass being used in this project has been specifically designed to be extremely durable in aqueous environments while it can be selectively attacked by nitric acid to recover the valuable Am and Cm isotopes. Similar glass compositions could be used for storage and retrieval of other actinides on the WSRC site. Previous reports have presented the time, temperature, and compositional dependence of the Am/Cm glass durability. This paper will show results from a pH study on the Am/Cm Target glass durability. The data indicate that the Am/Cm Target Glass durability decreases as pH decreases from a neutral reading. These findings support the extraction of the valuable isotopes from the glass using nitric acid

Molecular modeling study of lithium isotopic separation by crown-ethers in ethanol

International Nuclear Information System (INIS)

Dehez, F.

2002-01-01

The isotopic separation of lithium ion isotopes is studied at the CEA in Pierrelatte using a liquid chromatography technique. Exchange systems are composed by crown-ethers grafted on silica (12C4, 15C5, B15C5, DB15C5, 18C6, B18C6). Lithium is introduced as a salt melted in ethanol. This work concerns the theoretical study of lithium isotopic exchange reactions with those systems. After a brief presentation of isotope separation techniques and isotopic effects (Chap.I), we describe the methods of theoretical chemistry used in this work (Chap. II). In chapter III, we test AM1 and PM3 semi-empirical methods for the treatment of Li + /crown-ether species. Then, we calculate isotopic separation factors via ab initio and semi-empirical calculations for the exchange reactions in vacuum. The different crown-ethers are considered with and without graftings arms. Studies of exchange reactions in ethanol are presented in chapter IV. First, each species of the reaction are solvated by a few ethanol molecules. Isotopic separation factors calculated show a large effect of the solvent on the exchange reaction. The effect of the grafting arm has been investigated using hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics for species with the 12C4. Trajectories have been generated successively with 7 Li and 6 Li. Atomic velocity autocorrelation functions have allowed the access to vibrational frequencies necessary to calculate isotopic separation factors. The last chapter is devoted to methodological developments made during this Ph.D. We propose an approach to treat long range electrostatic interactions in hybrid QM/MM method, relying on a lattice summation technique. (author) [fr

The Biogenic Amine Tyramine and its Receptor (AmTyr1 in Olfactory Neuropils in the Honey Bee (Apis mellifera Brain

Directory of Open Access Journals (Sweden)

Irina T. Sinakevitch

2017-10-01

Full Text Available This article describes the cellular sources for tyramine and the cellular targets of tyramine via the Tyramine Receptor 1 (AmTyr1 in the olfactory learning and memory neuropils of the honey bee brain. Clusters of approximately 160 tyramine immunoreactive neurons are the source of tyraminergic fibers with small varicosities in the optic lobes, antennal lobes, lateral protocerebrum, mushroom body (calyces and gamma lobes, tritocerebrum and subesophageal ganglion (SEG. Our tyramine mapping study shows that the primary sources of tyramine in the antennal lobe and calyx of the mushroom body are from at least two Ventral Unpaired Median neurons (VUMmd and VUMmx with cell bodies in the SEG. To reveal AmTyr1 receptors in the brain, we used newly characterized anti-AmTyr1 antibodies. Immunolocalization studies in the antennal lobe with anti-AmTyr1 antibodies showed that the AmTyr1 expression pattern is mostly in the presynaptic sites of olfactory receptor neurons (ORNs. In the mushroom body calyx, anti-AmTyr1 mapped the presynaptic sites of uniglomerular Projection Neurons (PNs located primarily in the microglomeruli of the lip and basal ring calyx area. Release of tyramine/octopamine from VUM (md and mx neurons in the antennal lobe and mushroom body calyx would target AmTyr1 expressed on ORN and uniglomerular PN presynaptic terminals. The presynaptic location of AmTyr1, its structural similarity with vertebrate alpha-2 adrenergic receptors, and previous pharmacological evidence suggests that it has an important role in the presynaptic inhibitory control of neurotransmitter release.

Chlorination pattern effect on thermodynamic parameters and environmental degradability for C₁₀-SCCPs: Quantum chemical calculation based on virtual combinational library.

Science.gov (United States)

Sun, Yuzhen; Pan, Wenxiao; Lin, Yuan; Fu, Jianjie; Zhang, Aiqian

2016-01-01

Short-chain chlorinated paraffins (SCCPs) are still controversial candidates for inclusion in the Stockholm Convention. The inherent mixture nature of SCCPs makes it rather difficult to explore their environmental behaviors. A virtual molecule library of 42,720 C10-SCCP congeners covering the full structure spectrum was constructed. We explored the structural effects on the thermodynamic parameters and environmental degradability of C10-SCCPs through semi-empirical quantum chemical calculations. The thermodynamic properties were acquired using the AM1 method, and frontier molecular orbital analysis was carried out to obtain the E(HOMO), E(LUMO) and E(LUMO)-E(HOMO) for degradability exploration at the same level. The influence of the chlorination degree (N(Cl)) on the relative stability and environmental degradation was elucidated. A novel structural descriptor, μ, was proposed to measure the dispersion of the chlorine atoms within a molecule. There were significant correlations between thermodynamic values and N(Cl), while the reported N(Cl)-dependent pollution profile of C10-SCCPs in environmental samples was basically consistent with the predicted order of formation stability of C10-SCCP congeners. In addition, isomers with large μ showed higher relative stability than those with small μ. This could be further verified by the relationship between μ and the reactivity of nucleophilic substitution and OH attack respectively. The C10-SCCP congeners with less Cl substitution and lower dispersion degree are susceptible to environmental degradation via nucleophilic substitution and hydroxyl radical attack, while direct photolysis of C10-SCCP congeners cannot readily occur due to the large E(LUMO)-E(HOMO) values. The chlorination effect and the conclusions were further checked with appropriate density functional theory (DFT) calculations. Copyright © 2015. Published by Elsevier B.V.

Semi-empirical software for the aluminothermic and carbothermic reactions

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Milorad Gavrilovski

2014-09-01

Full Text Available Understanding the reaction thermochemistry as well as formatting the empirical data about element distribution in gas-metal-slag phases is essential for creating a good model for aluminothermic and carbothermic reaction. In this paper modeling of material and energy balance of these reactions is described with the algorithm. The software, based on this model is basically made for production of high purity ferro alloys through aluminothermic process and then extended for some carbothermic process. Model validation is demonstrated with production of FeTi, FeW, FeB and FeMo in aluminothermic and reduction of mill scale, pyrite cinders and magnetite fines in carbothermic process.

Basis material decomposition in spectral CT using a semi-empirical, polychromatic adaption of the Beer-Lambert model

Science.gov (United States)

Ehn, S.; Sellerer, T.; Mechlem, K.; Fehringer, A.; Epple, M.; Herzen, J.; Pfeiffer, F.; Noël, P. B.

2017-01-01

Following the development of energy-sensitive photon-counting detectors using high-Z sensor materials, application of spectral x-ray imaging methods to clinical practice comes into reach. However, these detectors require extensive calibration efforts in order to perform spectral imaging tasks like basis material decomposition. In this paper, we report a novel approach to basis material decomposition that utilizes a semi-empirical estimator for the number of photons registered in distinct energy bins in the presence of beam-hardening effects which can be termed as a polychromatic Beer-Lambert model. A maximum-likelihood estimator is applied to the model in order to obtain estimates of the underlying sample composition. Using a Monte-Carlo simulation of a typical clinical CT acquisition, the performance of the proposed estimator was evaluated. The estimator is shown to be unbiased and efficient according to the Cramér-Rao lower bound. In particular, the estimator is capable of operating with a minimum number of calibration measurements. Good results were obtained after calibration using less than 10 samples of known composition in a two-material attenuation basis. This opens up the possibility for fast re-calibration in the clinical routine which is considered an advantage of the proposed method over other implementations reported in the literature.

Implementing and evaluating a fictitious electron dynamics method for the calculation of electronic structure: Application to the Si(100) surface

International Nuclear Information System (INIS)

Hoffman, M J H; Claassens, C H

2006-01-01

A density matrix based fictitious electron dynamics method for calculating electronic structure has been implemented within a semi-empirical quantum chemistry environment. This method uses an equation of motion that implicitly ensures the idempotency constraint on the density matrix. Test calculations showed that this method has potential of being combined with simultaneous atomic dynamics, in analogy to the popular Car-Parrinello method. In addition, the sparsity of the density matrix and the sophisticated though flexible way of ensuring idempotency conservation while integrating the equation of motion creates the potential of developing a fast linear scaling method

An Empirical Study of Atmospheric Correction Procedures for Regional Infrasound Amplitudes with Ground Truth.

Science.gov (United States)

Howard, J. E.

2014-12-01

This study focusses on improving methods of accounting for atmospheric effects on infrasound amplitudes observed on arrays at regional distances in the southwestern United States. Recordings at ranges of 150 to nearly 300 km from a repeating ground truth source of small HE explosions are used. The explosions range in actual weight from approximately 2000-4000 lbs. and are detonated year-round which provides signals for a wide range of atmospheric conditions. Three methods of correcting the observed amplitudes for atmospheric effects are investigated with the data set. The first corrects amplitudes for upper stratospheric wind as developed by Mutschlecner and Whitaker (1999) and uses the average wind speed between 45-55 km altitudes in the direction of propagation to derive an empirical correction formula. This approach was developed using large chemical and nuclear explosions and is tested with the smaller explosions for which shorter wavelengths cause the energy to be scattered by the smaller scale structure of the atmosphere. The second approach isa semi-empirical method using ray tracing to determine wind speed at ray turning heights where the wind estimates replace the wind values in the existing formula. Finally, parabolic equation (PE) modeling is used to predict the amplitudes at the arrays at 1 Hz. The PE amplitudes are compared to the observed amplitudes with a narrow band filter centered at 1 Hz. An analysis is performed of the conditions under which the empirical and semi-empirical methods fail and full wave methods must be used.

Apis mellifera octopamine receptor 1 (AmOA1) expression in antennal lobe networks of the honey bee (Apis mellifera) and fruit fly (Drosophila melanogaster)

Science.gov (United States)

Sinakevitch, Irina T.; Smith, Adrian N.; Locatelli, Fernando; Huerta, Ramon; Bazhenov, Maxim; Smith, Brian H.

2013-01-01

Octopamine (OA) underlies reinforcement during appetitive conditioning in the honey bee and fruit fly, acting via different subtypes of receptors. Recently, antibodies raised against a peptide sequence of one honey bee OA receptor, AmOA1, were used to study the distribution of these receptors in the honey bee brain (Sinakevitch et al., 2011). These antibodies also recognize an isoform of the AmOA1 ortholog in the fruit fly (OAMB, mushroom body OA receptor). Here we describe in detail the distribution of AmOA1 receptors in different types of neurons in the honey bee and fruit fly antennal lobes. We integrate this information into a detailed anatomical analysis of olfactory receptor neurons (ORNs), uni- and multi-glomerular projection neurons (uPNs, and mPNs) and local interneurons (LNs) in glomeruli of the antennal lobe. These neurons were revealed by dye injection into the antennal nerve, antennal lobe, medial and lateral antenno-protocerbral tracts (m-APT and l-APT), and lateral protocerebral lobe (LPL) by use of labeled cell lines in the fruit fly or by staining with anti-GABA. We found that ORN receptor terminals and uPNs largely do not show immunostaining for AmOA1. About seventeen GABAergic mPNs leave the antennal lobe through the ml-APT and branch into the LPL. Many, but not all, mPNs show staining for AmOA1. AmOA1 receptors are also in glomeruli on GABAergic processes associated with LNs. The data suggest that in both species one important action of OA in the antennal lobe involves modulation of different types of inhibitory neurons via AmOA1 receptors. We integrated this new information into a model of circuitry within glomeruli of the antennal lobes of these species. PMID:24187534

Apis mellifera octopamine receptor 1 (AmOA1 expression in antennal lobe networks of the honey bee (Apis mellifera and fruit fly (Drosophila melanogaster

Directory of Open Access Journals (Sweden)

Irina T Sinakevitch

2013-10-01

Full Text Available Octopamine (OA underlies reinforcement during appetitive conditioning in the honey bee and fruit fly, acting via different subtypes of receptors. Recently, antibodies raised against a peptide sequence of one honey bee OA receptor, AmOA1, were used to study the distribution of these receptors in the honey bee brain (Sinakevitch et al., 2011. These antibodies also recognize an isoform of the AmOA1 ortholog in the fruit fly (OAMB, mushroom body OA receptor. Here we describe in detail the distribution of AmOA1 receptors in different types of neurons in the honey bee and fruit fly antennal lobes. We integrate this information into a detailed anatomical analysis of olfactory receptor neurons (ORNs, uni- and multi-glomerular projection neurons (uPNs, and mPNs and local interneurons in glomeruli of the antennal lobe. These neurons were revealed by dye injection into the antennal nerve, antennal lobe, medial and lateral antenno-protocerbral tracts (m-APT and l-APT, and lateral protocerebral lobe by use of labeled cell lines in the fruit fly or by staining with anti-GABA. We found that ORN receptor terminals and uPNs largely do not show immunostaining for AmOA1. About seventeen GABAergic mPNs leave the antennal lobe through the ml-APT and branch into the lateral protocerebral lobe. Many, but not all, mPNs show staining for AmOA1. AmOA1 receptors are also in glomeruli on GABAergic processes associated with local interneurons. The data suggest that in both species one important action of OA in the antennal lobe involves modulation of different types of inhibitory neurons via AmOA1 receptors. We integrated this new information into a model of circuitry within glomeruli of the antennal lobes of these species.

Co-Consumption of Methanol and Succinate by Methylobacterium extorquens AM1

Science.gov (United States)

Peyraud, Rémi; Kiefer, Patrick; Christen, Philipp; Portais, Jean-Charles; Vorholt, Julia A.

2012-01-01

Methylobacterium extorquens AM1 is a facultative methylotrophic Alphaproteobacterium and has been subject to intense study under pure methylotrophic as well as pure heterotrophic growth conditions in the past. Here, we investigated the metabolism of M. extorquens AM1 under mixed substrate conditions, i.e., in the presence of methanol plus succinate. We found that both substrates were co-consumed, and the carbon conversion was two-thirds from succinate and one-third from methanol relative to mol carbon. 13C-methanol labeling and liquid chromatography mass spectrometry analyses revealed the different fates of the carbon from the two substrates. Methanol was primarily oxidized to CO2 for energy generation. However, a portion of the methanol entered biosynthetic reactions via reactions specific to the one-carbon carrier tetrahydrofolate. In contrast, succinate was primarily used to provide precursor metabolites for bulk biomass production. This work opens new perspectives on the role of methylotrophy when substrates are simultaneously available, a situation prevailing under environmental conditions. PMID:23133625

Semi-empirical procedures for correcting detector size effect on clinical MV x-ray beam profiles

International Nuclear Information System (INIS)

Sahoo, Narayan; Kazi, Abdul M.; Hoffman, Mark

2008-01-01

The measured radiation beam profiles need to be corrected for the detector size effect to derive the real profiles. This paper describes two new semi-empirical procedures to determine the real profiles of high-energy x-ray beams by removing the detector size effect from the measured profiles. Measured profiles are corrected by shifting the position of each measurement point by a specific amount determined from available theoretical and experimental knowledge in the literature. The authors developed two procedures to determine the amount of shift. In the first procedure, which employs the published analytical deconvolution procedure of other investigators, the shift is determined from the comparison of the analytical fit of the measured profile and the corresponding analytical real profile derived from the deconvolution of the fitted measured profile and the Gaussian detector response function. In the second procedure, the amount of shift at any measurement point is considered to be proportional to the value of an analytical function related to the second derivative of the real profile at that point. The constant of proportionality and a parameter in the function are obtained from the values of the shifts at the 90%, 80%, 20%, and 10% dose levels, which are experimentally known from the published results of other investigators to be approximately equal to half of the radius of the detector. These procedures were tested by correcting the profiles of 6 and 18 MV x-ray beams measured by three different ionization chambers and a stereotactic field diode detector with 2.75, 2, 1, and 0.3 mm radii of their respective active cylindrical volumes. The corrected profiles measured by different detectors are found to be in close agreement. The detector size corrected penumbra widths also agree with the expected values based on the results of an earlier investigation. Thus, the authors concluded that the proposed procedures are accurate and can be used to derive the real

Nickel remediation by AM-colonized sunflower.

Science.gov (United States)

Ker, Keomany; Charest, Christiane

2010-08-01

This greenhouse study aimed to examine the contribution of arbuscular mycorrhizal (AM) colonization on the uptake of and tolerance to nickel (Ni) in sunflower (Helianthus annuus L.). We hypothesized that AM colonization increases Ni content and tolerance in sunflower grown under varying soil Ni concentrations. The combined effect of AM colonization and soil Ni input on the assimilation of nitrogen, in particular the activity of glutamine synthetase (GS), in sunflower plants was also investigated. A factorial experimental design was performed with sunflower cv. Lemon Queen, with or without the AM fungus, Glomus intraradices Schenck & Smith, and treated with 0, 100, 200, or 400 mg Ni kg(-1) dry soil (DS). The AM colonization significantly enhanced plant growth and Ni content, especially at the lower soil Ni treatments. Furthermore, the AM plants exposed to the highest soil Ni level of 400 mg Ni kg(-1) DS had a significantly higher shoot Ni extracted percentage than non-AM plants, suggesting that the AM symbiosis contributed to Ni uptake, then its translocation from roots to shoots. The AM colonization also significantly increased the GS activity in roots, this being likely an indicator of an enhanced Ni tolerance. These findings support the hypothesis that AM symbiosis contributes to an enhanced Ni plant uptake and tolerance and should be considered as part of phytoremediation strategies.

A detailed reassessment of the criticality property of pure 241Am

International Nuclear Information System (INIS)

Ganesan, Srinivasan; Wienke, Harm

2002-01-01

We present results of new calculations of criticality of pure 241 Am using several basic evaluated neutron-nuclear cross section databases. The re-assessment of the criticality property of 241 Am presented in this paper is relevant to studies of criticality safety, nuclear waste incineration and non-proliferation. Our calculations start from the basic evaluated nuclear data files and use the NJOY-MCNP code system. This paper invalidates the earlier conclusion and belief in a section of the national and international literature that the minor actinide 241 Am is better than 235 U or 239 Pu as a nuclear fuel. Further our calculated critical mass is larger by 28% than the 197 kg reported in 1997 by Nojiri and Fukasaku who used the SCALE-4.3 system using the same ENDF/B-VI data, showing that there is large discrepancy due to the use of different computational codes and/or QA in nuclear data processing. Our calculated value of critical mass using JENDL-3.2 is 75 kg. This result is essentially in agreement with Nojiri and Fukasaku who used the same JENDL-3.2 data and the then available version of the NJOY-MCNP systems. (author)

Application of some geometrical and empirical models to excess molar volume for the multi-component mixtures at T = 298.15 K

International Nuclear Information System (INIS)

Iloukhani, H.; Khanlarzadeh, K.

2012-01-01

Highlights: ► Excess molar volume of quartenary mixtures of 1-chlorobutane, 2-chlorobutane, butylamine, and butylacetate was determined. ► The experimental data were correlated by some empirical and semi empirical models. ► A comparison with PFP theory has been successfully applied from binary data. - Abstract: Densities of the quaternary mixture consisting of {1-chlorobutane (1) + 2-chlorobutane (2) + butylamine (3) + butylacetate (4)} and related ternary mixtures of {1-chlorobutane (1) + 2-chlorobutane (2) + butylamine (3)}, {1-chlorobutane (1) + 2-chlorobutane (2) + butylacetate (4)}, {2-chlorobutane (2) + butylamine (3) + butylacetate (4)}, and binary systems of {1-chlorobutane (1) + 2-chlorobutane (2)}, {2-chlorobutane (2) + butylamine (3)}, were measured over the whole range of composition at T = 298.15 K and ambient pressure. Excess molar volumes, V m E , for the mixtures were derived and correlated as a function of mole fraction by using the Redlich–Kister and the Cibulka equations for binary and ternary mixtures, respectively. From the experimental data, partial molar volumes, V m,i and excess partial molar volumes, V m,i E were also calculated for binary systems. The experimental results of the constituted binary mixtures have been used to test the applicability of the Prigogine–Flory–Paterson (PFP) theory. A number of geometrical and empirical equations were also used to verify their ability to predict ternary and quaternary properties from their lower order mixtures. The experimental data were used to evaluate the nature and type of intermolecular interactions in multi-component mixtures.

Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations

DEFF Research Database (Denmark)

Poongavanam, Vasanthanathan; Olsen, Lars; Jørgensen, Flemming Steen

2010-01-01

, and methods based on statistical mechanics. In the present investigation, we started from an LIE model to predict the binding free energy of structurally diverse compounds of cytochrome P450 1A2 ligands, one of the important human metabolizing isoforms of the cytochrome P450 family. The data set includes both...... substrates and inhibitors. It appears that the electrostatic contribution to the binding free energy becomes negligible in this particular protein and a simple empirical model was derived, based on a training set of eight compounds. The root mean square error for the training set was 3.7 kJ/mol. Subsequent......Predicting binding affinities for receptor-ligand complexes is still one of the challenging processes in computational structure-based ligand design. Many computational methods have been developed to achieve this goal, such as docking and scoring methods, the linear interaction energy (LIE) method...

A New Empirical Model for Radar Scattering from Bare Soil Surfaces

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Nicolas Baghdadi

2016-11-01

Full Text Available The objective of this paper is to propose a new semi-empirical radar backscattering model for bare soil surfaces based on the Dubois model. A wide dataset of backscattering coefficients extracted from synthetic aperture radar (SAR images and in situ soil surface parameter measurements (moisture content and roughness is used. The retrieval of soil parameters from SAR images remains challenging because the available backscattering models have limited performances. Existing models, physical, semi-empirical, or empirical, do not allow for a reliable estimate of soil surface geophysical parameters for all surface conditions. The proposed model, developed in HH, HV, and VV polarizations, uses a formulation of radar signals based on physical principles that are validated in numerous studies. Never before has a backscattering model been built and validated on such an important dataset as the one proposed in this study. It contains a wide range of incidence angles (18°–57° and radar wavelengths (L, C, X, well distributed, geographically, for regions with different climate conditions (humid, semi-arid, and arid sites, and involving many SAR sensors. The results show that the new model shows a very good performance for different radar wavelengths (L, C, X, incidence angles, and polarizations (RMSE of about 2 dB. This model is easy to invert and could provide a way to improve the retrieval of soil parameters.

Microstructural evolution and Am migration behaviour in Am-containing fuels at the initial stage of irradiation

International Nuclear Information System (INIS)

Tanaka, Kosuke; Miwa, Shuhei; Sato, Isamu; Osaka, Masahiko; Hirosawa, Takashi; Obayashi, Hiroshi; Koyama, Shin-ichi; Yoshimochi, Hiroshi; Tanaka, Kenya

2010-01-01

In order to investigate the effect of americium addition to MOX fuels on the irradiation behaviour, the 'Am-1' programme is being conducted in JAEA. The Am-1 programme consists of two short-term irradiation tests of 10-minute and 24-hour irradiations and a steady-state irradiation test. The short-term irradiation tests were successfully completed and the post-irradiation examinations (PIE) are in progress. The PIE for Am-containing MOX fuels focused on the microstructural evolution and redistribution behaviour of Am at the initial stage of irradiation and the results to date are reported. The successful development of fabrication technology with remote handling and the evaluation of thermo-chemical properties based on the out-of-pile experiments are described with an emphasis on the effects of Am addition on the MOX fuel properties. (authors)

La macrofaune du sol améliore l'efficience de l'utilisation de l ...

African Journals Online (AJOL)

SARAH

30 juin 2017 ... Par contre, elle n'a pas eu d'effet ... agricoles pourrait améliorer la nutrition minérale des cultures à travers une ... Objectives : A study was conducted in a semi-arid zone of Burkina Faso on lixisol to ... significant increase in microbial respiration (16%) and metabolic quotient (11%). ..... Annales de l'Institut.

Oxygen Chemical Diffusion Coefficients of (Pu,Am)O2 Fuels

International Nuclear Information System (INIS)

Watanabe, M.; Kato, M.; Matsumoto, T.

2015-01-01

Minor actinide (MA)-bearing MOX fuels have been developed as candidate fuels which are used in fast neutron spectrum cores such as sodium-cooled fast reactor (SFR) cores and experimental accelerator driven system (ADS) cores. Americium (Am) which is one of the MA elements significantly affects basic properties. It is known that Am content causes oxygen potential to increase and that influences irradiation behaviour such as fuel-cladding chemical interaction (FCCI) and chemical state of fission products. However, the effects of Am content on changes of basic properties are not clear. In this work, the oxygen chemical diffusion coefficients were calculated from measured data and the relationship between oxygen diffusion and oxygen potential of (Pu,Am)O 2-x was discussed. (authors)

Empirical Risk Analysis of Severe Reactor Accidents in Nuclear Power Plants after Fukushima

OpenAIRE

Kaiser, Jan Christian

2012-01-01

Many countries are reexamining the risks connected with nuclear power generation after the Fukushima accidents. To provide updated information for the corresponding discussion a simple empirical approach is applied for risk quantification of severe reactor accidents with International Nuclear and Radiological Event Scale (INES) level ≥5. The analysis is based on worldwide data of commercial nuclear facilities. An empirical hazard of 21 (95% confidence intervals (CI) 4; 62) severe accidents am...

PROBLEMS WITH WIREDU'S EMPIRICALISM Martin Odei Ajei1 ...

African Journals Online (AJOL)

In his “Empiricalism: The Empirical Character of an African Philosophy”,. Kwasi Wiredu sets out ... others, that an empirical metaphysical system contains both empirical ..... realms which multiple categories of existents inhabit and conduct their being in .... to a mode of reasoning that conceives categories polarized by formal.

An integrated data-analysis and database system for AMS 14C

International Nuclear Information System (INIS)

Kjeldsen, Henrik; Olsen, Jesper; Heinemeier, Jan

2010-01-01

AMSdata is the name of a combined database and data-analysis system for AMS 14 C and stable-isotope work that has been developed at Aarhus University. The system (1) contains routines for data analysis of AMS and MS data, (2) allows a flexible and accurate description of sample extraction and pretreatment, also when samples are split into several fractions, and (3) keeps track of all measured, calculated and attributed data. The structure of the database is flexible and allows an unlimited number of measurement and pretreatment procedures. The AMS 14 C data analysis routine is fairly advanced and flexible, and it can be easily optimized for different kinds of measuring processes. Technically, the system is based on a Microsoft SQL server and includes stored SQL procedures for the data analysis. Microsoft Office Access is used for the (graphical) user interface, and in addition Excel, Word and Origin are exploited for input and output of data, e.g. for plotting data during data analysis.

Beneficial uses of 241Am

International Nuclear Information System (INIS)

Mangeng, C.A.; Thayer, G.R.

1984-05-01

This report assesses the uses of 241 Am and the associated costs and supply. The study shows that 241 Am-fueled radioisotope thermoelectric generators in the range of 1 to 5 W electrical provide the most promising use of kilogram amounts of this isotope. For medical uses, where purity is essential, irradiation of 241 Am can produce 97% pure 238 Pu at $21,000/g. Using a pyro-metallurgical process, 241 Am could be recovered from molten salt extraction (MSE) residues at an estimated incremental cost of $83/g adjusted to reflect the disposal costs of waste products. This cost of recovery is less than the $300/g cost for disposal of the 241 Am contained in the MSE residues

SM4AM: A Semantic Metamodel for Analytical Metadata

DEFF Research Database (Denmark)

Varga, Jovan; Romero, Oscar; Pedersen, Torben Bach

2014-01-01

Next generation BI systems emerge as platforms where traditional BI tools meet semi-structured and unstructured data coming from the Web. In these settings, the user-centric orientation represents a key characteristic for the acceptance and wide usage by numerous and diverse end users in their data....... We present SM4AM, a Semantic Metamodel for Analytical Metadata created as an RDF formalization of the Analytical Metadata artifacts needed for user assistance exploitation purposes in next generation BI systems. We consider the Linked Data initiative and its relevance for user assistance...

Computational techniques in tribology and material science at the atomic level

Science.gov (United States)

Ferrante, J.; Bozzolo, G. H.

1992-01-01

Computations in tribology and material science at the atomic level present considerable difficulties. Computational techniques ranging from first-principles to semi-empirical and their limitations are discussed. Example calculations of metallic surface energies using semi-empirical techniques are presented. Finally, application of the methods to calculation of adhesion and friction are presented.

Shot noise in systems with semi-Dirac points

International Nuclear Information System (INIS)

Zhai, Feng; Wang, Juan

2014-01-01

We calculate the ballistic conductance and shot noise of electrons through a two-dimensional stripe system (width W ≫ length L) with semi-Dirac band-touching points. We find that the ratio between zero-temperature noise power and mean current (the Fano factor) is highly anisotropic. When the transport is along the linear-dispersion direction and the Fermi energy is fixed at the semi-Dirac point, the Fano factor has a universal value F = 0.179 while a minimum conductivity exists and scales with L 1∕2 . Along the parabolic dispersion direction, the Fano factor at the semi-Dirac point has a contact-independent limit exceeding 0.9, which varies weakly with L due to the common-path interference of evanescent waves. Our findings suggest a way to discern the type of band-touching points

Visual analog scale (VAS) for assessment of acute mountain sickness (AMS) on Aconcagua.

Science.gov (United States)

Van Roo, Jon D; Lazio, Matthew P; Pesce, Carlos; Malik, Sanjeev; Courtney, D Mark

2011-03-01

The Lake Louise AMS Self-Report Score (LLSelf) is a commonly used, validated assessment of acute mountain sickness (AMS). We compared LLSelf and visual analog scales (VAS) to quantify AMS on Aconcagua (6962 m). Prospective observational cohort study at Plaza de Mulas base camp (4365 m), Aconcagua Provincial Park, Argentina. Volunteers climbing in January 2009 were enrolled at base camp and ascended at their own pace. They completed the LLSelf, an overall VAS [VAS(o)], and 5 individual VAS [VAS(i)] corresponding to the items of the LLSelf when symptoms were maximal. Composite VAS [VAS(c)] was calculated as the sum of the 5 VAS(i). A total of 127 volunteers consented to the study. Response rate was 52.0%. AMS occurred in 77.3% of volunteers, while 48.5% developed severe AMS. Median (interquartile range, IQR) LLSelf was 4 (3-7). Median (IQR) VAS(o) was 36 mm (23-59). VAS(o) was linear and correlated with LLSelf: slope = 6.7 (95% CI: 4.4-9.0), intercept = 3.0 (95% CI: -10.0-16.1), ρ = 0.71, τ = 0.55, R(2) = 0.45, p gold standard for the diagnosis of AMS. Copyright © 2011 Wilderness Medical Society. Published by Elsevier Inc. All rights reserved.

SystemC and systemC-AMS in practice systemC 2.3, 2.2 and systemC-AMS 1.0

CERN Document Server

Banerjee, Amal

2013-01-01

This book describes how engineers can make optimum use of the two industry standard analysis/design tools, SystemC and SystemC-AMS.  The authors use a system-level design approach, emphasizing how SystemC and SystemC-AMS features can be exploited most effectively to analyze/understand a given electronic system and explore the design space. The approach taken by this book enables system engineers to concentrate on only those SystemC/SystemC-AMS features that apply to their particular problem, leading to more efficient design. The presentation includes numerous, realistic and complete examples,

Predicting membrane flux decline from complex mixtures using flow-field flow fractionation measurements and semi-empirical theory.

Science.gov (United States)

Pellegrino, J; Wright, S; Ranvill, J; Amy, G

2005-01-01

Flow-Field Flow Fractionation (FI-FFF) is an idealization of the cross flow membrane filtration process in that, (1) the filtration flux and crossflow velocity are constant from beginning to end of the device, (2) the process is a relatively well-defined laminar-flow hydrodynamic condition, and (3) the solutes are introduced as a pulse-input that spreads due to interactions with each other and the membrane in the dilute-solution limit. We have investigated the potential for relating FI-FFF measurements to membrane fouling. An advection-dispersion transport model was used to provide 'ideal' (defined as spherical, non-interacting solutes) solute residence time distributions (RTDs) for comparison with 'real' RTDs obtained experimentally at different cross-field velocities and solution ionic strength. An RTD moment analysis based on a particle diameter probability density function was used to extract "effective" characteristic properties, rather than uniquely defined characteristics, of the standard solute mixture. A semi-empirical unsteady-state, flux decline model was developed that uses solute property parameters. Three modes of flux decline are included: (1) concentration polarization, (2) cake buildup, and (3) adsorption on/in pores, We have used this model to test the hypothesis-that an analysis of a residence time distribution using FI-FFF can describe 'effective' solute properties or indices that can be related to membrane flux decline in crossflow membrane filtration. Constant flux filtration studies included the changes of transport hydrodynamics (solvent flux to solute back diffusion (J/k) ratios), solution ionic strength, and feed water composition for filtration using a regenerated cellulose ultrafiltration membrane. Tests of the modeling hypothesis were compared with experimental results from the filtration measurements using several correction parameters based on the mean and variance of the solute RTDs. The corrections used to modify the boundary layer

Rheological behavior of semi-solid 7075 aluminum alloy at steady state

Directory of Open Access Journals (Sweden)

Li Yageng

2014-03-01

Full Text Available The further application of semi-solid processing lies in the in-depth fundamental study like rheological behavior. In this research, the apparent viscosity of the semi-solid slurry of 7075 alloy was measured using a Couette type viscometer. The effects of solid fraction and shearing rate on the apparent viscosity of this alloy were investigated under different processing conditions. It can be seen that the apparent viscosity increases with an increase in the solid fraction from 10% to 50% (temperature 620 篊 to 630 篊 at steady state. When the solid fraction was fixed, the apparent viscosity can be decreased by altering the shearing rate from 61.235 s-1 to 489.88 s-1 at steady state. An empirical equation that shows the effects of solid fraction and shearing rate on the apparent viscosity is fitted. The microstructure of quenched samples was examined to understand the alloy抯 rheological behavior.

BETHSY 9.1b Test Calculation with TRACE Using 3D Vessel Component

International Nuclear Information System (INIS)

Berar, O.; Prosek, A.

2012-01-01

Recently, several advanced multidimensional computational tools for simulating reactor system behaviour during real and hypothetical transient scenarios were developed. One of such advanced, best-estimate reactor systems codes is TRAC/RELAP Advanced Computational Engine (TRACE), developed by the U.S. Nuclear Regulatory Commission. The advanced TRACE comes with a graphical user interface called SNAP (Symbolic Nuclear Analysis Package). It is intended for pre- and post-processing, running codes, RELAP5 to TRACE input deck conversion, input deck database generation etc. The TRACE code is still not fully development and it will have all the capabilities of RELAP5. The purpose of the present study was therefore to assess the 3D capability of the TRACE on BETHSY 9.1b test. The TRACE input deck was semi-converted (using SNAP and manual corrections) from the RELAP5 input deck. The 3D fluid dynamics within reactor vessel was modelled and compared to 1D fluid dynamics. The 3D calculation was compared both to TRACE 1D calculation and RELAP5 calculation. Namely, the geometry used in TRACE is basically the same, what gives very good basis for the comparison of the codes. The only exception is 3D reactor vessel model in case of TRACE 3D calculation. The TRACE V5.0 Patch 1 and RELAP5/MOD3.3 Patch 4 were used for calculations. The BETHSY 9.1b test (International Standard Problem no. 27 or ISP-27) was 5.08 cm equivalent diameter cold leg break without high pressure safety injection and with delayed ultimate procedure. BETHSY facility was a 3-loop replica of a 900 MWe FRAMATOME pressurized water reactor. For better presentation of the calculated physical phenomena and processes, an animation model using SNAP was developed. In general, the TRACE 3D code calculation is in good agreement with the BETHSY 9.1b test. The TRACE 3D calculation results are as good as or better than the RELAP5 calculated results. Also, the TRACE 3D calculation is not significantly different from TRACE 1D

Empirical equations of the solvent extraction of the energetic inputs, uranium and plutonium, calculated by using the program Microsoft Excel

International Nuclear Information System (INIS)

Bento, Dercio Lopes

2006-01-01

PUREX is one of the purification process for irradiated nuclear fuel. In the flowchart the program uses various uranium and plutonium extraction phases by using organic solvent contained in the aqueous phase obtained in the dissolution of the fuel element. A posterior extraction U and Pu are changed to the aqueous phase. So it is fundamental to know the distribution coefficient (dS), at the temperature (tc), of the substances among the two immiscible phases, for better calculation the suitable flowchart. A mathematical model was elaborated based on experimental data, for the calculation of the dS and applied to a referential band of substance concentrations in the aqueous phase (xS) and organic (yS). By using the program Excel, we personalized the empirical equations calculated by the root mean square. The relative deviation, among the calculated values and the experimental ones are the standards

17 CFR 270.30b1-1 - Semi-annual report for registered management investment companies.

Science.gov (United States)

2010-04-01

... registered management investment companies. 270.30b1-1 Section 270.30b1-1 Commodity and Securities Exchanges....30b1-1 Semi-annual report for registered management investment companies. Every registered management... management investment company that has filed a registration statement with the Commission registering its...

A semi-empirical model for the formation and depletion of the high burnup structure in UO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Pizzocri, D. [European Commission, Joint Research Centre, Directorate for Nuclear Safety and Security, PO Box 2340, 76125, Karlsruhe (Germany); Politecnico di Milano, Department of Energy, Nuclear Engineering Division, Via La Masa 34, 20156, Milan (Italy); Cappia, F. [European Commission, Joint Research Centre, Directorate for Nuclear Safety and Security, PO Box 2340, 76125, Karlsruhe (Germany); Technische Universität München, Boltzmannstraße 15, 85747, Garching bei München (Germany); Luzzi, L., E-mail: lelio.luzzi@polimi.it [Politecnico di Milano, Department of Energy, Nuclear Engineering Division, Via La Masa 34, 20156, Milan (Italy); Pastore, G. [Idaho National Laboratory, Fuel Modeling and Simulation Department, 2525 Fremont Avenue, 83415, Idaho Falls (United States); Rondinella, V.V.; Van Uffelen, P. [European Commission, Joint Research Centre, Directorate for Nuclear Safety and Security, PO Box 2340, 76125, Karlsruhe (Germany)

2017-04-15

In the rim zone of UO{sub 2} nuclear fuel pellets, the combination of high burnup and low temperature drives a microstructural change, leading to the formation of the high burnup structure (HBS). In this work, we propose a semi-empirical model to describe the formation of the HBS, which embraces the polygonisation/recrystallization process and the depletion of intra-granular fission gas, describing them as inherently related. For this purpose, we performed grain-size measurements on samples at radial positions in which the restructuring was incomplete. Based on these new experimental data, we infer an exponential reduction of the average grain size with local effective burnup, paired with a simultaneous depletion of intra-granular fission gas driven by diffusion. The comparison with currently used models indicates the applicability of the herein developed model within integral fuel performance codes. - Highlights: •Development of a new model for the formation and depletion of the high burnup structure. •New average grain-size measurements to support model development. •Formation threshold of the high burnup structure based on the concept of effective burnup. •Coupled description of grain recrystallization/polygonisation and depletion of intra-granular fission gas. •Model suitable for application in fuel performance codes.

Critical Evaluation of an Intercalibration Project Focused on the Definition of New Multi-Element Soil Reference Materials (AMS-MO1 and AMS-ML1

Directory of Open Access Journals (Sweden)

Livia Vittori Antisari

2014-12-01

Full Text Available Soils are complex matrices and their geochemical investigation necessarily needs reliable Certified Reference Materials (CRMs, i.e. standards, to support analytical precision and accuracy. In particular, the definition of soil multi-element CRMs is particularly complex and involves an inter-laboratory program that employs numerous analytical techniques. In this study, we present the results of the inter-calibration experiment focused on the certification of two new soil standards named AMS-ML1 and AMS-MO1. The two soils developed on sandstone and serpentinite parent materials, respectively. The experiment involved numerous laboratories and focused on the evaluation of soil physicochemical parameters and geochemical analyses of major and trace elements by X-ray fluorescence (XRF and Inductive Coupled Plasma techniques (ICP-OES and ICP-MS. The data was statistically elaborated. Three levels of repeatability and accuracy in function of the different analytical methods and instrumentation equipment was observed. The statistical evaluation of the results obtained by ICP-OES on Aqua Regia extracts (i.e., Lilliefors test for normally, Grubbs test for outliers, Cochran test for outliers in variances and ANOVA allowed to computed some certified values for the two proposed soil standards. This preliminary study will represent the first step of a more thorough intercalibration ring-test involving a higher number of laboratories, in order to propose the investigated matrices as CRMs.

Structural Characterization of Am(III)- and Pu(III)-DOTA Complexes.

Science.gov (United States)

Audras, Matthieu; Berthon, Laurence; Berthon, Claude; Guillaumont, Dominique; Dumas, Thomas; Illy, Marie-Claire; Martin, Nicolas; Zilbermann, Israel; Moiseev, Yulia; Ben-Eliyahu, Yeshayahu; Bettelheim, Armand; Cammelli, Sebastiano; Hennig, Christoph; Moisy, Philippe

2017-10-16

The complexation of 1,4,7,10-tetrazacyclodecane-1,4,7,10-tetraacetic acid (DOTA) ligand with two trivalent actinides (Am 3+ and Pu 3+ ) was investigated by UV-visible spectrophotometry, NMR spectroscopy, and extended X-ray absorption fine structure in conjunction with computational methods. The complexation process of these two cations is similar to what has been previously observed with lanthanides(III) of similar ionic radius. The complexation takes place in different steps and ends with the formation of a (1:1) complex [(An(III)DOTA)(H 2 O)] - , where the cation is bonded to the nitrogen atoms of the ring, the four carboxylate arms, and a water molecule to complete the coordination sphere. The formation of An(III)-DOTA complexes is faster than the Ln(III)-DOTA systems of equivalent ionic radius. Furthermore, it is found that An-N distances are slightly shorter than Ln-N distances. Theoretical calculations showed that the slightly higher affinity of DOTA toward Am over Nd is correlated with slightly enhanced ligand-to-metal charge donation arising from oxygen and nitrogen atoms.

A Lagrangian Approach for Calculating Microsphere Deposition in a One-Dimensional Lung-Airway Model.

Science.gov (United States)

Vaish, Mayank; Kleinstreuer, Clement

2015-09-01

Using the open-source software openfoam as the solver, a novel approach to calculate microsphere transport and deposition in a 1D human lung-equivalent trumpet model (TM) is presented. Specifically, for particle deposition in a nonlinear trumpetlike configuration a new radial force has been developed which, along with the regular drag force, generates particle trajectories toward the wall. The new semi-empirical force is a function of any given inlet volumetric flow rate, micron-particle diameter, and lung volume. Particle-deposition fractions (DFs) in the size range from 2 μm to 10 μm are in agreement with experimental datasets for different laminar and turbulent inhalation flow rates as well as total volumes. Typical run times on a single processor workstation to obtain actual total deposition results at comparable accuracy are 200 times less than that for an idealized whole-lung geometry (i.e., a 3D-1D model with airways up to 23rd generation in single-path only).

GGA+U study on phase transition, optoelectronic and magnetic properties of AmO{sub 2} with spin–orbit coupling

Energy Technology Data Exchange (ETDEWEB)

Bendjedid, A.; Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Baltache, H. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Azam, Sikander; Khan, Saleem Ayaz [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)

2015-12-15

In this work, we have investigated the structural, phase transition, optoelectronic and magnetic properties of AmO{sub 2} using the full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The exchange-correlation potential was treated with the generalized gradient approximation (GGA). Moreover, the GGA+U approximation (where U denotes the Hubbard Coulomb energy U term) is employed to treat the f electrons properly. The structurally stable AmO{sub 2} compound is the Fm3m phase and at a pressure between 40 and 60 GPa underwent a phase transition to the Pnma phase. Our present calculations have considered ferromagnetic and simple antiferromagnetic ground states and the AF state is favored. However, the experimental situation suggests a complex magnetic structure, perhaps involving multipolar ordering. Our band structure calculation with GGA and GGA+U predicted the metallic behavior of AmO{sub 2}; however, with the spin–orbit coupling (SOC) added to the Coulomb energy U term, semiconducting ground states with antiferromagnetism is correctly predicted. The projected density of states from the energy-band structure indicates that the band gap opening is governed by the partially filled Am “5f” state, and the calculated gap is approximately 1.29 eV. Moreover, the optical properties reveal strong response of AmO{sub 2} in the UV region. - Highlights: • AmO{sub 2} is antiferromagnetic and stable in the Fm3m phase under ambient conditions. • It makes structural transition from the Fm3m to the Pnma phase at 55.91 GPa. • Columbic repulsion parameter U correctly predicted the electronic state of AmO{sub 2}. • This compound absorbs strongly in the UV region.

Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC)

Science.gov (United States)

Pogány, Peter; Kovács, Attila; Visscher, Lucas; Konings, Rudy J. M.

2016-12-01

A study of four representative actinide monocarbides, ThC, UC, PuC, and AmC, has been performed with relativistic quantum chemical calculations. The two applied methods were multireference complete active space second-order perturbation theory (CASPT2) including the Douglas-Kroll-Hess Hamiltonian with all-electron basis sets and density functional theory with the B3LYP exchange-correlation functional in conjunction with relativistic pseudopotentials. Beside the ground electronic states, the excited states up to 17 000 cm-1 have been determined. The molecular properties explored included the ground-state geometries, bonding properties, and the electronic absorption spectra. According to the occupation of the bonding orbitals, the calculated electronic states were classified into three groups, each leading to a characteristic bond distance range for the equilibrium geometry. The ground states of ThC, UC, and PuC have two doubly occupied π orbitals resulting in short bond distances between 1.8 and 2.0 Å, whereas the ground state of AmC has significant occupation of the antibonding orbitals, causing a bond distance of 2.15 Å.

Test of Effective Solid Angle code for the efficiency calculation of volume source

Energy Technology Data Exchange (ETDEWEB)

Kang, M. Y.; Kim, J. H.; Choi, H. D. [Seoul National Univ., Seoul (Korea, Republic of); Sun, G. M. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

2013-10-15

It is hard to determine a full energy (FE) absorption peak efficiency curve for an arbitrary volume source by experiment. That's why the simulation and semi-empirical methods have been preferred so far, and many works have progressed in various ways. Moens et al. determined the concept of effective solid angle by considering an attenuation effect of γ-rays in source, media and detector. This concept is based on a semi-empirical method. An Effective Solid Angle code (ESA code) has been developed for years by the Applied Nuclear Physics Group in Seoul National University. ESA code converts an experimental FE efficiency curve determined by using a standard point source to that for a volume source. To test the performance of ESA Code, we measured the point standard sources and voluminous certified reference material (CRM) sources of γ-ray, and compared with efficiency curves obtained in this study. 200∼1500 KeV energy region is fitted well. NIST X-ray mass attenuation coefficient data is used currently to check for the effect of linear attenuation only. We will use the interaction cross-section data obtained from XCOM code to check the each contributing factor like photoelectric effect, incoherent scattering and coherent scattering in the future. In order to minimize the calculation time and code simplification, optimization of algorithm is needed.

Studying the Range of Incident Alpha Particles on Cu , Ge , Ag , Cd , Te and Au, With Energy (4-15 MeV)

International Nuclear Information System (INIS)

Kadhim, R.O.; Jasim, W.N.

2015-01-01

In this paper theoretical calculation of the range for alpha particles with the energy range (4 – 15)MeV when passing in some metallic media (Cu , Ge , Ag , Cd , Te and Au).Semi empirical formula was used in addition to (SRIM-2012) program. The Semi empirical equation was programmed to calculate the range using Matlab Language.The results of the range in these media were compared with the results obtained from SRIM-2012 and )(2011)Andnet) results.There was good agreement among the semi empirical equation result , SRIM- 2012 results and with )(2011)Andnet) results in the low energy.The results showed exponential relation between the range of alpha particles in these media and the velocity of the particles.By recourse with SRIM- 2012 results and application them in Matlab program and by using Curve Fitting Tool we extraction equation with its constants to calculate the range of alpha particles in any element of these six elements with the energy range (4 – 15)MeV.The maximum deviation between the results from the semi empirical calculation and SRIM-2012 results was calculated the statistical test ( kstest2) in Matlab program

Calculational study for criticality safety data of fissionable actinides

International Nuclear Information System (INIS)

Nojiri, Ichiro; Fukasaku, Yasuhiro.

1997-01-01

This study has been carried out to obtain basic criticality safety characteristics of minor actinides nuclides. Criticality safety data of minor actinides nuclides have been surveyed through public literatures. Critical mass of seven nuclides, Np-237, Am-241, Am-242m, Am-243, Cm-243, Cm-244 and Cm-245, have been calculated by using two code systems of criticality safety analysis, SCALE-4 and MCNP4A, under some material and reflector conditions. Some applicable cross-section libraries have been used for each code systems. Calculated data have been compared with each other and with published data. The results of this comparison shows that there is no discrepancy within the computational codes and the calculated data is strongly depend on the cross-section library. (author)

The Pu–U–Am system: An ab initio informed CALPHAD thermodynamic study

International Nuclear Information System (INIS)

Perron, A.; Turchi, P.E.A.; Landa, A.; Söderlind, P.; Ravat, B.; Oudot, B.; Delaunay, F.

2015-01-01

Highlights: • The ab initio informed CALPHAD assessment of the Am–U system has been realized. • A strong tendency toward phase separation across the whole composition range is predicted. • The ab initio informed Pu–U–Am thermodynamic database has been developed. • The solubility of Am and U in the liquid phase is improved by adding Pu. • The δ-Pu (fcc) phase is strongly stabilized by Am, on the contrary to the bcc phase. - Abstract: Phase diagram and thermodynamic properties of the Am–U system, that are experimentally unknown, are calculated using the CALPHAD method with input from ab initio electronic-structure calculations for the fcc and bcc phases. A strong tendency toward phase separation across the whole composition range is predicted. In addition, ab initio informed Pu–U and Am–Pu thermodynamic assessments are combined to build a Pu–U–Am thermodynamic database. Regarding the Pu-rich corner of the ternary system, predictions indicate that Am acts as a powerful δ-Pu (fcc) stabilizer. In the U-rich corner, similar predictions are made but to a lesser extent. In both cases, the bcc phase is destabilized and the fcc phase is enhanced. Finally, results and methodology are discussed and compared with previous assessments and guidelines are provided for further experimental studies

The Pu–U–Am system: An ab initio informed CALPHAD thermodynamic study

Energy Technology Data Exchange (ETDEWEB)

Perron, A., E-mail: perron1@llnl.gov [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Turchi, P.E.A.; Landa, A.; Söderlind, P. [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Ravat, B.; Oudot, B.; Delaunay, F. [CEA-Centre de Valduc, 21120 Is sur Tille (France)

2015-03-15

Highlights: • The ab initio informed CALPHAD assessment of the Am–U system has been realized. • A strong tendency toward phase separation across the whole composition range is predicted. • The ab initio informed Pu–U–Am thermodynamic database has been developed. • The solubility of Am and U in the liquid phase is improved by adding Pu. • The δ-Pu (fcc) phase is strongly stabilized by Am, on the contrary to the bcc phase. - Abstract: Phase diagram and thermodynamic properties of the Am–U system, that are experimentally unknown, are calculated using the CALPHAD method with input from ab initio electronic-structure calculations for the fcc and bcc phases. A strong tendency toward phase separation across the whole composition range is predicted. In addition, ab initio informed Pu–U and Am–Pu thermodynamic assessments are combined to build a Pu–U–Am thermodynamic database. Regarding the Pu-rich corner of the ternary system, predictions indicate that Am acts as a powerful δ-Pu (fcc) stabilizer. In the U-rich corner, similar predictions are made but to a lesser extent. In both cases, the bcc phase is destabilized and the fcc phase is enhanced. Finally, results and methodology are discussed and compared with previous assessments and guidelines are provided for further experimental studies.

Progress on multi-nuclide AMS of JAEA-AMS-TONO

Science.gov (United States)

Saito-Kokubu, Yoko; Matsubara, Akihiro; Miyake, Masayasu; Nishizawa, Akimitsu; Ohwaki, Yoshio; Nishio, Tomohiro; Sanada, Katsuki; Hanaki, Tatsumi

2015-10-01

The JAEA-AMS-TONO (Japan Atomic Energy Agency's Accelerator Mass Spectrometer established at the Tono Geoscience Center) facility has been used for the dating of geological samples. The AMS system is versatile, based on a 5 MV tandem Pelletron-type accelerator. Since its establishment in 1997, the AMS system has been used for measurement of carbon-14 (14C) mainly for 14C dating studies in neotectonics and hydrogeology, in support of JAEA's research on geosphere stability applicable to the long-term isolation of high-level radioactive waste. Results of the measurement of 14C in soils and plants has been applied to the dating of fault activity and volcanism. Development of beryllium-10 (10Be) and aluminum-26 (26Al) AMS systems are now underway to enhance the capability of the multi-nuclide AMS in studies of dating by cosmogenic nuclides. The 10Be-AMS system has already been used for routine measurements in applied studies and improvements of the measurement technique have been made. Now we plan to fine tune the system and perform test measurements to develop the 26Al-AMS system.

Progress on multi-nuclide AMS of JAEA-AMS-TONO

Energy Technology Data Exchange (ETDEWEB)

Saito-Kokubu, Yoko, E-mail: kokubu.yoko@jaea.go.jp [Japan Atomic Energy Agency, Toki, Gifu 509-5102 (Japan); Matsubara, Akihiro [Japan Atomic Energy Agency, Toki, Gifu 509-5102 (Japan); Miyake, Masayasu; Nishizawa, Akimitsu; Ohwaki, Yoshio; Nishio, Tomohiro; Sanada, Katsuki [Pesco Corp., Ltd., Toki, Gifu 509-5123 (Japan); Hanaki, Tatsumi [Japan Atomic Energy Agency, Toki, Gifu 509-5102 (Japan)

2015-10-15

The JAEA-AMS-TONO (Japan Atomic Energy Agency’s Accelerator Mass Spectrometer established at the Tono Geoscience Center) facility has been used for the dating of geological samples. The AMS system is versatile, based on a 5 MV tandem Pelletron-type accelerator. Since its establishment in 1997, the AMS system has been used for measurement of carbon-14 ({sup 14}C) mainly for {sup 14}C dating studies in neotectonics and hydrogeology, in support of JAEA’s research on geosphere stability applicable to the long-term isolation of high-level radioactive waste. Results of the measurement of {sup 14}C in soils and plants has been applied to the dating of fault activity and volcanism. Development of beryllium-10 ({sup 10}Be) and aluminum-26 ({sup 26}Al) AMS systems are now underway to enhance the capability of the multi-nuclide AMS in studies of dating by cosmogenic nuclides. The {sup 10}Be-AMS system has already been used for routine measurements in applied studies and improvements of the measurement technique have been made. Now we plan to fine tune the system and perform test measurements to develop the {sup 26}Al-AMS system.

QUANTITATIVE ELECTRONIC STRUCTURE - ACTIVITY RELATIONSHIP OF ANTIMALARIAL COMPOUND OF ARTEMISININ DERIVATIVES USING PRINCIPAL COMPONENT REGRESSION APPROACH

Directory of Open Access Journals (Sweden)

Paul Robert Martin Werfette

2010-06-01

Full Text Available Analysis of quantitative structure - activity relationship (QSAR for a series of antimalarial compound artemisinin derivatives has been done using principal component regression. The descriptors for QSAR study were representation of electronic structure i.e. atomic net charges of the artemisinin skeleton calculated by AM1 semi-empirical method. The antimalarial activity of the compound was expressed in log 1/IC50 which is an experimental data. The main purpose of the principal component analysis approach is to transform a large data set of atomic net charges to simplify into a data set which known as latent variables. The best QSAR equation to analyze of log 1/IC50 can be obtained from the regression method as a linear function of several latent variables i.e. x1, x2, x3, x4 and x5. The best QSAR model is expressed in the following equation,  (;;   Keywords: QSAR, antimalarial, artemisinin, principal component regression

Semi-empirical model for optimising future heavy-ion luminosity of the LHC

CERN Document Server

Schaumann, M

2014-01-01

The wide spectrum of intensities and emittances imprinted on the LHC Pb bunches during the accumulation of bunch trains in the injector chain result in a significant spread in the single bunch luminosities and lifetimes in collision. Based on the data collected in the 2011 Pb-Pb run, an empirical model is derived to predict the single-bunch peak luminosity depending on the bunch’s position within the beam. In combination with this model, simulations of representative bunches are used to estimate the luminosity evolution for the complete ensemble of bunches. Several options are being considered to improve the injector performance and to increase the number of bunches in the LHC, leading to several potential injection scenarios, resulting in different peak and integrated luminosities. The most important options for after the long shutdown (LS) 1 and 2 are evaluated and compared.

HEU benchmark calculations and LEU preliminary calculations for IRR-1

International Nuclear Information System (INIS)

Caner, M.; Shapira, M.; Bettan, M.; Nagler, A.; Gilat, J.

2004-01-01

We performed neutronics calculations for the Soreq Research Reactor, IRR-1. The calculations were done for the purpose of upgrading and benchmarking our codes and methods. The codes used were mainly WIMS-D/4 for cell calculations and the three dimensional diffusion code CITATION for full core calculations. The experimental flux was obtained by gold wire activation methods and compared with our calculated flux profile. The IRR-1 is loaded with highly enriched uranium fuel assemblies, of the plate type. In the framework of preparation for conversion to low enrichment fuel, additional calculations were done assuming the presence of LEU fresh fuel. In these preliminary calculations we investigated the effect on the criticality and flux distributions of the increase of U-238 loading, and the corresponding uranium density.(author)

An integrated data-analysis and database system for AMS {sup 14}C

Energy Technology Data Exchange (ETDEWEB)

Kjeldsen, Henrik, E-mail: kjeldsen@phys.au.d [AMS 14C Dating Centre, Department of Physics and Astronomy, Aarhus University, Aarhus (Denmark); Olsen, Jesper [Department of Earth Sciences, Aarhus University, Aarhus (Denmark); Heinemeier, Jan [AMS 14C Dating Centre, Department of Physics and Astronomy, Aarhus University, Aarhus (Denmark)

2010-04-15

AMSdata is the name of a combined database and data-analysis system for AMS {sup 14}C and stable-isotope work that has been developed at Aarhus University. The system (1) contains routines for data analysis of AMS and MS data, (2) allows a flexible and accurate description of sample extraction and pretreatment, also when samples are split into several fractions, and (3) keeps track of all measured, calculated and attributed data. The structure of the database is flexible and allows an unlimited number of measurement and pretreatment procedures. The AMS {sup 14}C data analysis routine is fairly advanced and flexible, and it can be easily optimized for different kinds of measuring processes. Technically, the system is based on a Microsoft SQL server and includes stored SQL procedures for the data analysis. Microsoft Office Access is used for the (graphical) user interface, and in addition Excel, Word and Origin are exploited for input and output of data, e.g. for plotting data during data analysis.

High resolution measurements supported by electronic structure calculations of two naphthalene derivatives: [1,5]- and [1,6]-naphthyridine—Estimation of the zero point inertial defect for planar polycyclic aromatic compounds

Energy Technology Data Exchange (ETDEWEB)

Gruet, S., E-mail: sebastien.gruet@synchrotron-soleil.fr, E-mail: manuel.goubet@univ-lille1.fr; Pirali, O. [AILES Beamline, Synchrotron SOLEIL, Saint-Aubin, 91192 Gif-sur-Yvette (France); Institut des Sciences Moléculaires d’Orsay, UMR 8214 CNRS – Université Paris Sud, 91405 Orsay Cedex (France); Goubet, M., E-mail: sebastien.gruet@synchrotron-soleil.fr, E-mail: manuel.goubet@univ-lille1.fr [Laboratoire de Physique des Lasers, Atomes et Molécules, UMR 8523 CNRS – Université Lille 1, 59655 Villeneuve d’Ascq Cedex (France)

2014-06-21

Polycyclic aromatic hydrocarbons (PAHs) molecules are suspected to be present in the interstellar medium and to participate to the broad and unresolved emissions features, the so-called unidentified infrared bands. In the laboratory, very few studies report the rotationally resolved structure of such important class of molecules. In the present work, both experimental and theoretical approaches provide the first accurate determination of the rotational energy levels of two diazanaphthalene: [1,5]- and [1,6]-naphthyridine. [1,6]-naphthyridine has been studied at high resolution, in the microwave (MW) region using a Fourier transform microwave spectrometer and in the far-infrared (FIR) region using synchrotron-based Fourier transform spectroscopy. The very accurate set of ground state (GS) constants deduced from the analysis of the MW spectrum allowed the analysis of the most intense modes in the FIR (ν{sub 38}-GS centered at about 483 cm{sup −1} and ν{sub 34}-GS centered at about 842 cm{sup −1}). In contrast with [1,6]-naphthyridine, pure rotation spectroscopy of [1,5]-naphthyridine cannot be performed for symmetry reasons so the combined study of the two intense FIR modes (ν{sub 22}-GS centered at about 166 cm{sup −1} and ν{sub 18}-GS centered at about 818 cm{sup −1}) provided the GS and the excited states constants. Although the analysis of the very dense rotational patterns for such large molecules remains very challenging, relatively accurate anharmonic density functional theory calculations appeared as a highly relevant supporting tool to the analysis for both molecules. In addition, the good agreement between the experimental and calculated infrared spectrum shows that the present theoretical approach should provide useful data for the astrophysical models. Moreover, inertial defects calculated in the GS (Δ{sub GS}) of both molecules exhibit slightly negative values as previously observed for planar species of this molecular family. We adjusted

Semi-analytic flux formulas for shielding calculations

International Nuclear Information System (INIS)

Wallace, O.J.

1976-06-01

A special coordinate system based on the work of H. Ono and A. Tsuro has been used to derive exact semi-analytic formulas for the flux from cylindrical, spherical, toroidal, rectangular, annular and truncated cone volume sources; from cylindrical, spherical, truncated cone, disk and rectangular surface sources; and from curved and tilted line sources. In most of the cases where the source is curved, shields of the same curvature are allowed in addition to the standard slab shields; cylindrical shields are also allowed in the rectangular volume source flux formula. An especially complete treatment of a cylindrical volume source is given, in which dose points may be arbitrarily located both within and outside the source, and a finite cylindrical shield may be considered. Detector points may also be specified as lying within spherical and annular source volumes. The integral functions encountered in these formulas require at most two-dimensional numeric integration in order to evaluate the flux values. The classic flux formulas involving only slab shields and slab, disk, line, sphere and truncated cone sources become some of the many special cases which are given in addition to the more general formulas mentioned above

Measurement of contamination by 241Am

International Nuclear Information System (INIS)

Hemmingsen, L.B.S.

1991-08-01

In relation to the fact that four employees at the Danish Isotope Center who had regularly cleaned the smoke detectors used for control measurements were found to be contaminated with 241 Am, the aim was to investigate the suitability of the Phoswich detector system for measurement of contamination of humans by 241 Am. It was also wished to compare this measuring method with other selected ones. The measurement results are presented in detail. It was found that measurements taken on the cranium with the Phoswich detectors were more suitable for measurement of contamination by 241 Am than the use of a Ge detector on the liver, - because of the first-named method's greater degree of measuring efficiency, (0.013 cps/Bq compared with 0.0001 cps/Bq in the case of Ge detector measurement) and lower minimum detectable activity in relation to that activity that was measured on A1 (one of the employees). It was found that Phoswich-detector measurement and measuring of urine samples supplemented each other in a satisfactory way. The Phoswich detector enables a quick measurement of the degree of seriousness of the contamination of a person and a relatively accurate determination of the calculated intake of contamination which has a size of at least twice the annual limit of intake size. Measurements of urine samples enable smaller amounts of contamination to be revealed, but this takes ca. 32 weeks and is less accurate than Phoswich measurement especially if a long time has elapsed after the intake. (AB) (34 refs.)

An empirical spectroscopic database for acetylene in the regions of 5850-6341 cm-1 and 7000-9415 cm-1

Science.gov (United States)

Lyulin, O. M.; Campargue, A.

2017-12-01

Six studies have been recently devoted to a systematic analysis of the high-resolution near infrared absorption spectrum of acetylene recorded by Cavity Ring Down spectroscopy (CRDS) in Grenoble and by Fourier-transform spectroscopy (FTS) in Brussels and Hefei. On the basis of these works, in the present contribution, we construct an empirical database for acetylene in the 5850-9415 cm-1 region excluding the 6341-7000 cm-1 interval corresponding to the very strong ν1+ν3 manifold. Our database gathers and extends information included in our CRDS and FTS studies. In particular, the intensities of about 1700 lines measured by CRDS in the 7244-7920 cm-1 region are reported for the first time together with those of several bands of 12C13CH2 present in natural isotopic abundance in the acetylene sample. The Herman-Wallis coefficients of most of the bands are derived from a fit of the measured intensity values. A recommended line list is provided with positions calculated using empirical spectroscopic parameters of the lower and upper energy vibrational levels and intensities calculated using the derived Herman-Wallis coefficients. This approach allows completing the experimental list by adding missing lines and improving poorly determined positions and intensities. As a result the constructed line list includes a total of 11113 transitions belonging to 150 bands of 12C2H2 and 29 bands of 12C13CH2. For comparison the HITRAN database in the same region includes 869 transitions of 14 bands, all belonging to 12C2H2. Our weakest lines have an intensity on the order of 10-29 cm/molecule, about three orders of magnitude smaller than the HITRAN intensity cut off. Line profile parameters are added to the line list which is provided in HITRAN format. The comparison of the acetylene database to the HITRAN2012 line list or to results obtained using the global effective operator approach is discussed in terms of completeness and accuracy.

Aspartic acid complexation of Am(III) and U(VI)

International Nuclear Information System (INIS)

Saito, A.; Choppin, G.R.

1984-01-01

Stability constants of Am(III) and U(VI) with L-aspartic acid have been determined at pH 8.00 by means of the solvent extraction technique. It was found that Am(III) forms 1:1 and 1:2 complexes while U(VI) formed only the 1:1 complex under these conditions. The stability constants were: Am +3 : I = 0.10 M; log β 1 = 4.81 +- 0.03, log β 2 = 6.75 +- 0.03 I = 0.70 M; log β 1 = 4.53 +- 0.08 log β 2 = 6.65 +- 0.06 UO +2 2 : I = 0.70 M; log β 1 = 3.32 +- 0.04. Comparison of these stability constants with corresponding values of some dicarboxylate ligands suggests that at pH 8 the binding of Am +3 and UO +2 2 involves both carboxylates. In the Am-aspartate complex, the data indicate the possibility of weak interaction between the Am +3 and the amino group. (orig.)

Development of the Lund AMS system and the evaluation of a new AMS detection technique

International Nuclear Information System (INIS)

Wiebert, A.

1995-09-01

This thesis is based on work at the Lund Pelletron accelerator facility in order to improve the accuracy and efficiency of the Lund Accelerator Mass Spectrometry (AMS) system. To obtain high accuracy, all measurements are performed relative to a standard of known activity. Charge state distributions have been obtained for a number of isotopes: 9 Be, 12 C, 13 C, 16 O, 19 F, 27 Al, 35 Cl, 48 Ti and 58 Ni order to improve the transmission through the system and to reduce the isotopic fractionation in the measurements. For carbon, charge states distributions were obtained both under foil and gas stripping. The pressure profile of the Lund Pelletron system has been calculated, both under foil and gas stripping, to make possible to perform transmission calculations for a carbon beam. These results were used to design a new terminal stripper of the accelerator system. A new ion source has, during the last few years, been constructed providing a multiple sample wheel, enabling more accurate relative measurements and also providing more efficient measurements, due to a higher beam current. A new detection technique suitable for AMS measurements on heavier radionuclides, such as 36 Cl, 44 Ti and 59 Ni, has been evaluated and detection limits for 59 Ni have been derived. 59 refs, 13 figs

The food chain transfer of radionuclides through semi-natural habitats

International Nuclear Information System (INIS)

Copplestone, David.

1996-07-01

The behaviour of 134 Cs, 137 Cs, 238 Pu, 239+240 Pu and 241 Am in food chains in three semi-natural ecosystems: a coniferous woodland, a salt marsh and a sand dune have been investigated. These sites, within the environs of the Sellafield nuclear complex in Cumbria, are subject to both anthropogenic and historic inputs of radioactivity. Inputs to these ecosystems have been assessed, as well as activity in soils, vegetation, litter, invertebrates and small mammals. (author)

Ab initio excited states calculations of Kr3+, probing semi-empirical modelling

Czech Academy of Sciences Publication Activity Database

Milko, Petr; Kalus, R.; Paidarová, Ivana; Hrušák, Jan; Gadéa, F. X.

-, 23 June (2009), s. 25 ISSN 1432-2234 R&D Projects: GA AV ČR IAA100400501 Institutional research plan: CEZ:AV0Z40400503 Keywords : cluster modelling * rare gas ions * ab initio potential energie * evaporation energies Subject RIV: CF - Physical ; Theoretical Chemistry http://www.springerlink.com/content/100493/?Content+Status=Accepted&sort=p_OnlineDate&sortorder=desc&v=condensed&o=20

Empirical analyses of price formation in the German electricity market - the devil is in the details; Empirische Analysen der Preisbildung am deutschen Elektrizitaetsmarkt - der Teufel steckt im Detail.

Energy Technology Data Exchange (ETDEWEB)

Ellersdorfer, I.; Hundt, M.; Sun Ninghong; Voss, A. [Stuttgart Univ. (DE). Inst. fuer Energiewirtschaft und Rationelle Energieanwendung (IER)

2008-05-15

In view of the dramatic rise in wholesale prices over the past years, model-based empirical analyses of price formation in the electricity markets have become an important basis for the discussion on competition policy in Germany and Europe. Empirical analyses are usually performed on the basis of optimising fundamental models which describe the power supply system of a country in greater or lesser detail, thus making it possible to determine how power plants must be deployed so as to cover the electricity demand at the lowest possible cost. The task of determining the difference between market price and incremental cost, a parameter frequently used in competition analyses, is beset with many difficulties of a methodological or empirical nature. The present study undertakes the first ever systematic quantification of the influence of existing uncertainties on the results of the model calculations.

Neutron capture cross section of ^243Am

Science.gov (United States)

Jandel, M.

2009-10-01

The Detector for Advanced Neutron Capture Experiments (DANCE) at Los Alamos National Laboratory (LANL) was used for neutron capture cross section measurement on ^243Am. The high granularity of DANCE (160 BaF2 detectors in a 4π geometry) enables the efficient detection of prompt gamma-rays following neutron capture. DANCE is located on the 20.26 m neutron flight path 14 (FP14) at the Manuel Lujan Jr. Neutron Scattering Center at the Los Alamos Neutron Science Center (LANSCE). The methods and techniques established in [1] were used for the determination of the ^243Am neutron capture cross section. The cross sections were obtained in the range of neutron energies from 0.02 eV to 400 keV. The resonance region was analyzed using SAMMY7 and resonance parameters were extracted. The results will be compared to existing evaluations and calculations. Work was performed under the auspices of the U.S. Department of Energy at Los Alamos National Laboratory by the Los Alamos National Security, LLC under Contract No. DE-AC52-06NA25396 and at Lawrence Livermore National Laboratory by the Lawrence Livermore National Security, LLC under Contract No. DE-AC52-07NA27344. [4pt] [1] M. Jandel et al., Phys. Rev. C78, 034609 (2008)

Calculations of the optical properties for FA1:Ag+ centers and CN interactions at the regular and defect sites of the LiI (0 0 1) surface: First principle calculations

International Nuclear Information System (INIS)

Abdel Aal, S.

2007-01-01

The optical properties of the F A1 :Ag + color centers and CN interactions at the flat, edge and corner surfaces of LiI (0 0 1) were investigated by using quantum mechanical configuration interaction singles (CIS) and density functional theory (DFT) ab initio methods. Clusters of variable sizes were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host surfaces, and the nearest-neighbor ions to the defect site were allowed to relax to equilibrium in order to calculate the optical properties. The sensitivity of the calculated transition energies (Stokes shifts) of F A1 :Ag + centers as well as related optical properties such as optical-optical conversion efficiency, relaxed excited states of the defect-containing surface, orientational destruction of the point defect, recording sensitivity, and the Glasner-Tompkins empirical rule, to the coordination number of the surface ion and artificial polarization were examined. The dependance of the adsorption energies of CN at LiI (0 0 1) surface, the coadsorption of CN, and the charge transfer reactions between CN and the paramagnetic iodine vacancy on the coordination number and artificial polarization effects were also clarified

47 CFR 1.1623 - Probability calculation.

Science.gov (United States)

2010-10-01

... 47 Telecommunication 1 2010-10-01 2010-10-01 false Probability calculation. 1.1623 Section 1.1623 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL PRACTICE AND PROCEDURE Random Selection Procedures for Mass Media Services General Procedures § 1.1623 Probability calculation. (a) All calculations shall be...

Discriminative semi-supervised feature selection via manifold regularization.

Science.gov (United States)

Xu, Zenglin; King, Irwin; Lyu, Michael Rung-Tsong; Jin, Rong

2010-07-01

Feature selection has attracted a huge amount of interest in both research and application communities of data mining. We consider the problem of semi-supervised feature selection, where we are given a small amount of labeled examples and a large amount of unlabeled examples. Since a small number of labeled samples are usually insufficient for identifying the relevant features, the critical problem arising from semi-supervised feature selection is how to take advantage of the information underneath the unlabeled data. To address this problem, we propose a novel discriminative semi-supervised feature selection method based on the idea of manifold regularization. The proposed approach selects features through maximizing the classification margin between different classes and simultaneously exploiting the geometry of the probability distribution that generates both labeled and unlabeled data. In comparison with previous semi-supervised feature selection algorithms, our proposed semi-supervised feature selection method is an embedded feature selection method and is able to find more discriminative features. We formulate the proposed feature selection method into a convex-concave optimization problem, where the saddle point corresponds to the optimal solution. To find the optimal solution, the level method, a fairly recent optimization method, is employed. We also present a theoretic proof of the convergence rate for the application of the level method to our problem. Empirical evaluation on several benchmark data sets demonstrates the effectiveness of the proposed semi-supervised feature selection method.

Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl

Energy Technology Data Exchange (ETDEWEB)

Musa, Ahmed Y., E-mail: AMUSA6@UWO.CA [Department of Chemistry, University of Western Ontario, 1151 Richmond Street, London, Ontario, N6A 5B7 (Canada); Department of Chemical and Process Engineering, Universiti Kebangsaan Malaysia, Bangi, 43600 Selangor (Malaysia); Jalgham, Ramzi T.T.; Mohamad, Abu Bakar [Department of Chemical and Process Engineering, Universiti Kebangsaan Malaysia, Bangi, 43600 Selangor (Malaysia)

2012-03-15

Highlights: Black-Right-Pointing-Pointer The inhibition of three phthalazine derivatives was studied. Black-Right-Pointing-Pointer The inhibition efficiency increased in the following order: PTD < PT < PTO. Black-Right-Pointing-Pointer The adsorption energies were calculated using molecular dynamics simulations. Black-Right-Pointing-Pointer Quantum chemical parameters were calculated using the AM1, MNDO and PM3 methods. Black-Right-Pointing-Pointer The adsorption of phthalazine derivatives obeys the Langmuir adsorption isotherm. - Abstract: The abilities of phthalazine derivatives, including phthalazine (PT), phthalazone (PTO) and phthalhydrazide (PTD), to inhibit the corrosion of mild steel in 1 M HCl at 30 Degree-Sign C were studied using electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization measurements. Theoretical calculations were performed to investigate the electronic structures of the PT derivatives. Our results showed that the inhibition efficiencies of these derivatives improved with increases in concentration. The data also showed that PTD < PT < PTO in terms of the inhibiting efficiency. Theoretical calculations also revealed that PTO is expected to be the best inhibitor among the studied phthalazine derivatives.

Kinematics of the AM-50 heading machine cutting head

Energy Technology Data Exchange (ETDEWEB)

Sikora, W; Bak, K; Klich, R [Politechnika Slaska, Gliwice (Poland). Instytut Mechanizacji Gornictwa

1987-01-01

Analyzes motion of the cutter head of the AM-50 heading machine. Two types of head motion are comparatively evaluated: planar motion and spatial motion. The spatial motion consists of the head rotational motion and horizontal or vertical feed motion, while planar motion consists of rotational motion and vertical feed motion. Equations that describe head motion under conditions of cutter vertical or horizontal feed motion are derived. The angle between the cutting speed direction and working speed direction is defined. On the basis of these formulae variations of cutting speed depending on the cutting tool position on a cutter head are calculated. Calculations made for 2 extreme cutting tools show that the cutting speed ranges from 1,205 m/s to 3,512 m/s. 4 refs.

A semi-empirical effective medium theory for metals and alloys

DEFF Research Database (Denmark)

Jacobsen, Karsten wedel; Stoltze, Per; Nørskov, Jens kehlet

1996-01-01

. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well...

Analysis and design of power efficient semi-passive RFID tag

Energy Technology Data Exchange (ETDEWEB)

Che Wenyi; Guan Shuo; Wang Xiao; Xiong Tingwen; Xi Jingtian; Tan Xi; Yan Na; Min Hao, E-mail: yanna@fudan.edu.c [State Key Laboratory of ASIC and System, Auto-ID Laboratory, Fudan University, Shanghai 201203 (China)

2010-07-15

The analysis and design of a semi-passive radio frequency identification (RFID) tag is presented. By studying the power transmission link of the backscatter RFID system and exploiting a power conversion efficiency model for a multi-stage AC-DC charge pump, the calculation method for semi-passive tag's read range is proposed. According to different read range limitation factors, an intuitive way to define the specifications of tag's power budget and backscatter modulation index is given. A test chip is implemented in SMIC 0.18 {mu}m standard CMOS technology under the guidance of theoretical analysis. The main building blocks are the threshold compensated charge pump and low power wake-up circuit using the power triggering wake-up mode. The proposed semi-passive tag is fully compatible to EPC C1G2 standard. It has a compact chip size of 0.54 mm{sup 2}, and is adaptable to batteries with a 1.2 to 2.4 V output voltage.

Analysis and design of power efficient semi-passive RFID tag

International Nuclear Information System (INIS)

Che Wenyi; Guan Shuo; Wang Xiao; Xiong Tingwen; Xi Jingtian; Tan Xi; Yan Na; Min Hao

2010-01-01

The analysis and design of a semi-passive radio frequency identification (RFID) tag is presented. By studying the power transmission link of the backscatter RFID system and exploiting a power conversion efficiency model for a multi-stage AC-DC charge pump, the calculation method for semi-passive tag's read range is proposed. According to different read range limitation factors, an intuitive way to define the specifications of tag's power budget and backscatter modulation index is given. A test chip is implemented in SMIC 0.18 μm standard CMOS technology under the guidance of theoretical analysis. The main building blocks are the threshold compensated charge pump and low power wake-up circuit using the power triggering wake-up mode. The proposed semi-passive tag is fully compatible to EPC C1G2 standard. It has a compact chip size of 0.54 mm 2 , and is adaptable to batteries with a 1.2 to 2.4 V output voltage.

A method for sensible heat flux model parameterization based on radiometric surface temperature and environmental factors without involving the parameter KB-1

Science.gov (United States)

Zhuang, Qifeng; Wu, Bingfang; Yan, Nana; Zhu, Weiwei; Xing, Qiang

2016-05-01

Sensible heat flux is a key component of land-atmosphere interaction. In most parameterizations it is calculated with surface-air temperature differences and total aerodynamic resistance to heat transfer (Rae) that is related to the KB-1 parameter. Suitable values are hard to obtain since KB-1 is related both to canopy characteristics and environmental conditions. In this paper, a parameterize method for sensible heat flux over vegetated surfaces (maize field and grass land in the Heihe river basin of northwest China) was proposed based on the radiometric surface temperature, surface resistance (Rs) and vapor pressures (saturated and actual) at the surface and the atmosphere above the canopy. A biophysics-based surface resistance model was revised to compute surface resistance with several environmental factors. The total aerodynamic resistance to heat transfer is directly calculated by combining the biophysics-based surface resistance and vapor pressures. One merit of this method is that the calculation of KB-1 can be avoided. The method provides a new way to estimate sensible heat flux over vegetated surfaces and its performance compares well to the LAS measured sensible heat and other empirical or semi-empirical KB-1 based estimations.

Significance of changes of plasma levels of AM, CGRP, sICAM-1 and THcy in patients with pregnancy induced hypertension (PIM)

International Nuclear Information System (INIS)

Xu Fei; Chen Daozhen; Wang Junfeng; Yang Min; Pan Donghui

2009-01-01

Objective: To study the relationship between changes of plasma levels of adrenomedullin(AM), calcitonin-gene-related peptide(CGRP), soluble intercellular adhesion molecule-1(sICAM-1), total homocysteine(THcy) and the progression of disease in patients with PIH. Methods: Plasma AM, CGRP(with RIA), sICAM-1(with ELISA) and THcy(with CLIA) levels were measured in 1)35 non-pregnant women 2) 35 normal pregnant women and 3) 35 women with PIH(both before and after two weeks' treatment). Results: The plasma AM levels in normal pregnant women were insignificantly higher than those in non-pregnant women (P>0.05). The plasma AM levels in patients with PIH before treatment were significantly higher than those in normal pregnant women (P 0.05). Both plasma sICAM-1 and THcy levels in normal pregnant women were insignificantly higher than those in non-pregnant women. The levels were significantly higher in patients with PIH before treatment than those in normal pregnant women and became only insignificantly higher after treatment. Conclusion: Changes of plasma levels of AM, CGRP, sICAM-1 and THcy were closely related to the disease process in patients with PIH. (authors)

Comparison of ITER performance predicted by semi-empirical and theory-based transport models

International Nuclear Information System (INIS)

Mukhovatov, V.; Shimomura, Y.; Polevoi, A.

2003-01-01

The values of Q=(fusion power)/(auxiliary heating power) predicted for ITER by three different methods, i.e., transport model based on empirical confinement scaling, dimensionless scaling technique, and theory-based transport models are compared. The energy confinement time given by the ITERH-98(y,2) scaling for an inductive scenario with plasma current of 15 MA and plasma density 15% below the Greenwald value is 3.6 s with one technical standard deviation of ±14%. These data are translated into a Q interval of [7-13] at the auxiliary heating power P aux = 40 MW and [7-28] at the minimum heating power satisfying a good confinement ELMy H-mode. Predictions of dimensionless scalings and theory-based transport models such as Weiland, MMM and IFS/PPPL overlap with the empirical scaling predictions within the margins of uncertainty. (author)

Fast EEMD Based AM-Correntropy Matrix and Its Application on Roller Bearing Fault Diagnosis

Directory of Open Access Journals (Sweden)

Yunxiao Fu

2016-06-01

Full Text Available Roller bearing plays a significant role in industrial sectors. To improve the ability of roller bearing fault diagnosis under multi-rotating situation, this paper proposes a novel roller bearing fault characteristic: the Amplitude Modulation (AM based correntropy extracted from the Intrinsic Mode Functions (IMFs, which are decomposed by Fast Ensemble Empirical mode decomposition (FEEMD and employ Least Square Support Vector Machine (LSSVM to implement intelligent fault identification. Firstly, the roller bearing vibration acceleration signal is decomposed by FEEMD to extract IMFs. Secondly, IMF correntropy matrix (IMFCM as the fault feature matrix is calculated from the AM-correntropy model of the primary vibration signal and IMFs. Furthermore, depending on LSSVM, the fault identification results of the roller bearing are obtained. Through the bearing identification experiments in stationary rotating conditions, it was verified that IMFCM generates more stable and higher diagnosis accuracy than conventional fault features such as energy moment, fuzzy entropy, and spectral kurtosis. Additionally, it proves that IMFCM has more diagnosis robustness than conventional fault features under cross-mixed roller bearing operating conditions. The diagnosis accuracy was more than 84% for the cross-mixed operating condition, which is much higher than the traditional features. In conclusion, it was proven that FEEMD-IMFCM-LSSVM is a reliable technology for roller bearing fault diagnosis under the constant or multi-positioned operating conditions, and as such, it possesses potential prospects for a broad application of uses.

An Analytical-empirical Calculation of Linear Attenuation Coefficient of Megavoltage Photon Beams.

Science.gov (United States)

Seif, F; Tahmasebi-Birgani, M J; Bayatiani, M R

2017-09-01

In this study, a method for linear attenuation coefficient calculation was introduced. Linear attenuation coefficient was calculated with a new method that base on the physics of interaction of photon with matter, mathematical calculation and x-ray spectrum consideration. The calculation was done for Cerrobend as a common radiotherapy modifier and Mercury. The values of calculated linear attenuation coefficient with this new method are in acceptable range. Also, the linear attenuation coefficient decreases slightly as the thickness of attenuating filter (Cerrobend or mercury) increased, so the procedure of linear attenuation coefficient variation is in agreement with other documents. The results showed that the attenuation ability of mercury was about 1.44 times more than Cerrobend. The method that was introduced in this study for linear attenuation coefficient calculation is general enough to treat beam modifiers with any shape or material by using the same formalism; however, calculating was made only for mercury and Cerrobend attenuator. On the other hand, it seems that this method is suitable for high energy shields or protector designing.

Calculations of the electronic levels, spin-Hamiltonian parameters and vibrational spectra for the CrCl{sub 3} layered crystals

Energy Technology Data Exchange (ETDEWEB)

Avram, C.N. [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania); Gruia, A.S., E-mail: adigruia@yahoo.com [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania); Brik, M.G. [College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Ravila 14C, Tartu 50411 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Barb, A.M. [Faculty of Physics, West University of Timisoara, Bd. V. Parvan No. 4, 300223 Timisoara (Romania)

2015-12-01

Calculations of the Cr{sup 3+} energy levels, spin-Hamiltonian parameters and vibrational spectra for the layered CrCl{sub 3} crystals are reported for the first time. The crystal field parameters and the energy level scheme were calculated in the framework of the Exchange Charge Model of crystal field. The spin-Hamiltonian parameters (zero-field splitting parameter D and g-factors) for Cr{sup 3+} ion in CrCl{sub 3} crystals were obtained using two independent techniques: i) semi-empirical crystal field theory and ii) density functional theory (DFT)-based model. In the first approach, the spin-Hamiltonian parameters were calculated from the perturbation theory method and the complete diagonalization (of energy matrix) method. The infrared (IR) and Raman frequencies were calculated for both experimental and fully optimized geometry of the crystal structure, using CRYSTAL09 software. The obtained results are discussed and compared with the experimental available data.

In vivo dosimetry study of semi-conductors EPD-20 in total body irradiation technique; Etude de la dosimetrie in vivo par semi-conducteurs EPD-20 dans les conditions de l'irradiation corporelle totale

Energy Technology Data Exchange (ETDEWEB)

Besbes, M.; Kochbati, L.; Ben Abdennabi, A.; Abdessaied, S.; Salem, L.; Frikha, H.; Nasr Ben Ammar, C.; Hentati, D.; Gargouri, W.; Messai, T.; Benna, F.; Maalej, M. [Institut Salah-Azaiz, Service de radiotherapie oncologique, Tunis (Tunisia); Mahjoubi, H. [Institut superieur des technologies medicales de Tunis, Dept. de biophysique, Tunis (Tunisia); Farhat, L. [CHU Habib-Bourguiba, Service de radiotherapie oncologique, Sfax (Tunisia)

2010-01-15

Purpose: The objective of this work was the study of in vivo dosimetry performed in a series of 54 patients receiving total body irradiation (T.B.I.) at the Salah-Azaiz Institute of Tunis since 2004. In vivo dosimetry measurements were compared to analytically calculated doses from monitor units delivered. Patients and method: The irradiation was conducted by a linear accelerator (Clinac 1800, Varian, Palo Alto, USA) using nominal X-rays energies of 6 MV and 18 MV, depending on the thickness of the patient at the abdomen. The dose was measured by semi-conductors p-type E.P.D.-20. These diodes were calibrated in advance with an ionization chamber 'P.T.W. Farmer' type of 0.6 cm{sup 3} and were placed on the surface of plexiglas phantom in the same T.B.I. conditions. A study of dosimetric characteristics of semi-conductors E.P.D.-20 was carried out as a function of beam direction and temperature. Afterwards, we conducted a comparative analysis of doses measured using these detectors during irradiation to those calculated retrospectively from monitor units delivered to each patient conditioned by T.B.I.. Results: Experience showed that semi-conductors are sensitive to the angle of beam radiation (0-90 degrees) and the temperature (22-40 Celsius degrees). The maximum variation is respectively 5 and 7%, but in our irradiation conditions these correction factors are less than 1%. The analysis of the results of the in vivo dosimetry had shown that the ratio of the average measured doses and analytically calculated doses at the abdomen, mediastinum, right lung and head are 1.005, 1.007, 1.0135 and 1.008 with a standard deviation 'type A' respectively of 3.04, 2.37, 7.09 et 4.15%. Conclusion: In vivo dosimetry by semi-conductors is in perfect agreement with dosimetry by calculation. However, in vivo dosimetry using semiconductors is the only technique that can reflect the dose actually received instantly by the patient during T.B.I. given the many factors

Development of the Lund AMS system and the evaluation of a new AMS detection technique

Energy Technology Data Exchange (ETDEWEB)

Wiebert, A

1995-09-01

This thesis is based on work at the Lund Pelletron accelerator facility in order to improve the accuracy and efficiency of the Lund Accelerator Mass Spectrometry (AMS) system. To obtain high accuracy, all measurements are performed relative to a standard of known activity. Charge state distributions have been obtained for a number of isotopes: {sup 9}Be, {sup 12}C, {sup 13}C, {sup 16}O, {sup 19}F, {sup 27}Al, {sup 35}Cl, {sup 48}Ti and {sup 58}Ni order to improve the transmission through the system and to reduce the isotopic fractionation in the measurements. For carbon, charge states distributions were obtained both under foil and gas stripping. The pressure profile of the Lund Pelletron system has been calculated, both under foil and gas stripping, to make possible to perform transmission calculations for a carbon beam. These results were used to design a new terminal stripper of the accelerator system. A new ion source has, during the last few years, been constructed providing a multiple sample wheel, enabling more accurate relative measurements and also providing more efficient measurements, due to a higher beam current. A new detection technique suitable for AMS measurements on heavier radionuclides, such as {sup 36}Cl,{sup 44}Ti and {sup 59}Ni, has been evaluated and detection limits for {sup 59}Ni have been derived. 59 refs, 13 figs.

AMS Days: "the results are phenomenal"

CERN Multimedia

2015-01-01

Following the conclusion of the successful AMS Days at CERN (see here), we sat down with leading minds in space science and particle physics to discuss their thoughts on the recent positron-excess results as well as the future of the AMS physics programme.   Samuel Ting, AMS spokesperson: Roberto Battiston, President of the Italian Space Agency (ASI): William H. Gerstenmaier, Human Exploration and Operations Directorate, NASA: Edward C. Stone (Caltech), Voyager 1 and 2 principal investigator:

Preparation and Properties of a Novel Semi-IPN Slow-Release Fertilizer with the Function of Water Retention.

Science.gov (United States)

Xiang, Yang; Ru, Xudong; Shi, Jinguo; Song, Jiang; Zhao, Haidong; Liu, Yaqing; Guo, Dongdong; Lu, Xin

2017-12-20

A new semi-interpenetrating polymer network (semi-IPN) slow-release fertilizer (SISRF) with water absorbency, based on the kaolin-g-poly(acrylic acid-co-acrylic amide) (kaolin-g-P(AA-co-AM)) network and linear urea-formaldehyde oligomers (UF), was prepared by solution polymerization. Nutrients phosphorus and potassium were supplied by adding dipotassium hydrogen phosphate during the preparation process. The structure and properties of SISRF were characterized by various characterization methods. SISRF showed excellent water absorbency of 68 g g -1 in tap water. The slow-release behavior of nutrients and water-retention capacity of SISRF were also measured. Meanwhile, the swelling kinetics was well described by a pseudo-second-order kinetics model. Results suggested the formation of SISRF with simultaneously good slow-release and water-retention capacity, which was expected to apply in modern agriculture and horticulture.

Antibiotic stewardship and empirical antibiotic treatment: How can they get along?

Science.gov (United States)

Zuccaro, Valentina; Columpsi, Paola; Sacchi, Paolo; Lucà, Maria Grazia; Fagiuoli, Stefano; Bruno, Raffaele

2017-06-01

The aim of this review is to focus on the recent knowledge on antibiotic stewardship and empiric antibiotic treatment in cirrhotic patients. The application of antimicrobial stewardship (AMS) rules appears to be the most appropriate strategy to globally manage cirrhotic patients with infectious complications: indeed they represent a unique way to provide both early diagnosis and appropriate therapy in order to avoid not only antibiotic over-prescription but, more importantly, selection and spread of antimicrobial resistance. Moreover, cirrhotic patients must be considered "frail" and susceptible to healthcare associated infections: applying AMS policies would assure a cost reduction and thus contribute to the improvement of public health strategies. Copyright © 2017. Published by Elsevier Ltd.

Neutron and gamma-ray spectra of 239PuBe and 241AmBe

International Nuclear Information System (INIS)

Vega-Carrillo, H.R.; Manzanares-Acuna, Eduardo; Becerra-Ferreiro, A.M.; Carrillo-Nunez, Aureliano

2002-01-01

Neutron and gamma-ray spectra of 239 PuBe and 241 AmBe were measured and their dosimetric features were calculated. Neutron spectra were measured using a multisphere neutron spectrometer with a 6 LiI(Eu) scintillator. The 239 PuBe neutron spectrum was measured in an open environment, while the 241 AmBe neutron spectrum was measured in a closed environment. Gamma-ray spectra were measured using a NaI(Tl) scintillator using the same experimental conditions for both sources. The effect of measuring conditions for the 241 AmBe neutron spectrum indicates the presence of epithermal and thermal neutrons. The low-resolution neutron spectra obtained with the multisphere spectrometer allows one to calculate the dosimetric features of neutron sources. At 100 cm both sources produce approximately the same count rate as that of the 4.4 MeV gamma-ray per unit of alpha emitter activity

A comparison between highly resolved S-component observations and model calculations using force-free magnetic field extrapolations

International Nuclear Information System (INIS)

Seehafer, N.; Hildebrandt, J.; Krueger, A.; Akhmedov, Sh.; Gel'frejkh, G.B.

1983-01-01

Extensive model calculations of solar radio emission features were presented for the complex of solar active regions Hale No 16862, 16863, and 16864 on May 27, 1980 using force-free extrapolated magnetic fields with constant α and a treatment of radiative transfer of S-component emission. The photospheric magnetic field data were taken from magnetographic measurements whereas the required height distribution of temperature and electron density have been adopted from semi-empirical sunspot models based on recent X-, EUV-, optical, and radio observations. In contrast to the simpler magnetic field structure used in other studies, the complex source structure of the S-component emission is clearly represented by other characteristics. The results of the calculations are compared with the observations of the WRST (6 cm) and RATAN-600 (3.2 cm). (author)

The stationary non-equilibrium plasma of cosmic-ray electrons and positrons

Science.gov (United States)

Tomaschitz, Roman

2016-06-01

The statistical properties of the two-component plasma of cosmic-ray electrons and positrons measured by the AMS-02 experiment on the International Space Station and the HESS array of imaging atmospheric Cherenkov telescopes are analyzed. Stationary non-equilibrium distributions defining the relativistic electron-positron plasma are derived semi-empirically by performing spectral fits to the flux data and reconstructing the spectral number densities of the electronic and positronic components in phase space. These distributions are relativistic power-law densities with exponential cutoff, admitting an extensive entropy variable and converging to the Maxwell-Boltzmann or Fermi-Dirac distributions in the non-relativistic limit. Cosmic-ray electrons and positrons constitute a classical (low-density high-temperature) plasma due to the low fugacity in the quantized partition function. The positron fraction is assembled from the flux densities inferred from least-squares fits to the electron and positron spectra and is subjected to test by comparing with the AMS-02 flux ratio measured in the GeV interval. The calculated positron fraction extends to TeV energies, predicting a broad spectral peak at about 1 TeV followed by exponential decay.

Semi-analytical model for hollow-core anti-resonant fibers

Directory of Open Access Journals (Sweden)

Wei eDing

2015-03-01

Full Text Available We detailedly describe a recently-developed semi-analytical method to quantitatively calculate light transmission properties of hollow-core anti-resonant fibers (HC-ARFs. Formation of equiphase interface at fiber’s outermost boundary and outward light emission ruled by Helmholtz equation in fiber’s transverse plane constitute the basis of this method. Our semi-analytical calculation results agree well with those of precise simulations and clarify the light leakage dependences on azimuthal angle, geometrical shape and polarization. Using this method, we show investigations on HC-ARFs having various core shapes (e.g. polygon, hypocycloid with single- and multi-layered core-surrounds. The polarization properties of ARFs are also studied. Our semi-analytical method provides clear physical insights into the light guidance in ARF and can play as a fast and useful design aid for better ARFs.

Am(VI) Extraction Final Report: FY16

Energy Technology Data Exchange (ETDEWEB)

Mincher, Bruce Jay [Idaho National Lab. (INL), Idaho Falls, ID (United States); Grimes, Travis Shane [Idaho National Lab. (INL), Idaho Falls, ID (United States); Tillotson, Richard Dean [Idaho National Lab. (INL), Idaho Falls, ID (United States); Law, Jack Douglas [Idaho National Lab. (INL), Idaho Falls, ID (United States)

2016-08-01

This report summarizes activities related to hexavalent Am extraction for FY16, in completion of FCR&D Milestone M3FT-16IN030103027. Activities concentrated on three areas of research: 1) centrifugal contactor hot testing, 2) Am(VI) stability studies, and 3) alternative oxidant studies. A brief summary of each task follows. Hot Testing: A new engineering-scale oxidation and solvent extraction test bed was built at Idaho National Laboratory to allow for solvent extraction testing of minor actinide separation concepts. The test bed consists of an oxidation vessel, filtration apparatus, four, 3D printed, 2-cm diameter centrifugal contactors, feed/product vessels, and sample ports. This system replaced the previous 3 stage, 5-cm contactor test bed that was used for the initial testing in FY14. In the FY16 hot test, a feed simulant was spiked with 243Am and 139Ce and treated with 60 g/L sodium bismuthate for two hours to oxidize the Am(III) to Am(VI). This solution was then pumped through a filter and into the four-stage centrifugal contactor setup. The organic phase solvent formulation was 1 M diethylhexylbutyramide (DEHBA)/dodecane. The test showed that Am(VI) was produced by bismuthate oxidation and the residual oxidant was successfully filtered without back pressure buildup. Sixty-four percent of Am was extracted in the contactors using DEHBA. Both Am and Ce were quantitatively stripped by 0.1 M H2O2. Successful demonstration of the utility of small, printable contactors suggests that hot testing of separations concepts can now be conducted more often, since it is cheaper, generates less waste, and entails much less radcon risk than previous testing. Am(VI) stability: A rigorous examination of reagents was conducted to determine if contaminants could interfere with Am oxidation and extraction. An series of DAm measurements showed that bismuthate particle size, water source, acid quality, and DAAP batch or pre-treatment had little effect on extraction efficiency

Determination of 241Am in reindeer bone

International Nuclear Information System (INIS)

Tahtinen, P.; Hakanen, M.; Jaakkola, T.; Nikula, A.

1978-01-01

The purpose of this work was to develop a procedure to separate americium from other alpha active nuclides present in reindeer bone samples, especially 228 Th and its daughter nuclides. The 241 Am-spectrum of a reindeer bone sample analyzed using the proposed method is given. The α-spectrum was measured one week after electrodeposition. The absence of the alpha peak of 224 Ra, the daughter nuclide of 228 Th, indicates that no 228 Th was electrodeposited onto the platinum disc. Four reindeer bone samples were analyzed for 241 Am using the method developed. The 241 Am/ 239 240 Pu activity ratio in reindeer bone was 0.9 :- 0.4. These results indicate that compared to plutonium, americium is accumulated in reindeer bone more heavily than in liver. All 241 Am values presented are concentrations at the time of radioassay, and no correction has been made for the ingrowth of 241 Am formed by the decay of 241 Pu during stockpilling. However, all 241 Am determinations were made 1 to 3 yrs after sample collection, and thus the corrections due to the ingrowth can be considered slight. About 60% of plutonium body burden is located in liver and 20% in skeleton. The activity ratio 241 Am/ 239 240 Pu in these animals was about 0.2 and 1.0 in liver and skeleton, respectively. This indicates that about 60% of the 241 Am body burden is located in skeleton and about 30% in liver. It can be roughly estimated that the whole-body activity of 241 Am is thus about 40% of the 239 240 Pu body burden

Mathematical model for heat loss calculation through a window; Modelo para el calculo de la perdida de calor por una ventana

Energy Technology Data Exchange (ETDEWEB)

Fissore Sch, Adelqui; Cuevas B, Cristian [Universidad de Concepcion (Chile). Facultad de Ingenieria. Dept. de Ingenieria Mecanica]. E-mail: afissore@udec.cl; ccuevas@udec.cl

2000-07-01

In the present work a semi-empirical model for heat loss by convection at an indoor window surface with curtain or blind is given. With this model, the convection heat transfer coefficient and temperature of the air at confined space between the curtain and the glass can be calculated. The curtain was modeled with a paper due to the low thermal inertia that it has. The model is based on experimental data obtained for four separations between the paper and the window. Data from numerical simulation program are also used. (author)

1H NMR spectra. Part 30(+): 1H chemical shifts in amides and the magnetic anisotropy, electric field and steric effects of the amide group.

Science.gov (United States)

Abraham, Raymond J; Griffiths, Lee; Perez, Manuel

2013-03-01

The (1)H spectra of 37 amides in CDCl(3) solvent were analysed and the chemical shifts obtained. The molecular geometries and conformational analysis of these amides were considered in detail. The NMR spectral assignments are of interest, e.g. the assignments of the formamide NH(2) protons reverse in going from CDCl(3) to more polar solvents. The substituent chemical shifts of the amide group in both aliphatic and aromatic amides were analysed using an approach based on neural network data for near (≤3 bonds removed) protons and the electric field, magnetic anisotropy, steric and for aromatic systems π effects of the amide group for more distant protons. The electric field is calculated from the partial atomic charges on the N.C═O atoms of the amide group. The magnetic anisotropy of the carbonyl group was reproduced with the asymmetric magnetic anisotropy acting at the midpoint of the carbonyl bond. The values of the anisotropies Δχ(parl) and Δχ(perp) were for the aliphatic amides 10.53 and -23.67 (×10(-6) Å(3)/molecule) and for the aromatic amides 2.12 and -10.43 (×10(-6) Å(3)/molecule). The nitrogen anisotropy was 7.62 (×10(-6) Å(3)/molecule). These values are compared with previous literature values. The (1)H chemical shifts were calculated from the semi-empirical approach and also by gauge-independent atomic orbital calculations with the density functional theory method and B3LYP/6-31G(++) (d,p) basis set. The semi-empirical approach gave good agreement with root mean square error of 0.081 ppm for the data set of 280 entries. The gauge-independent atomic orbital approach was generally acceptable, but significant errors (ca. 1 ppm) were found for the NH and CHO protons and also for some other protons. Copyright © 2013 John Wiley & Sons, Ltd.

Semi-infinite photocarrier radiometric model for the characterization of semiconductor wafer

International Nuclear Information System (INIS)

Liu Xianming; Li Bincheng; Huang Qiuping

2010-01-01

The analytical expression is derived to describe the photocarrier radiometric (PCR) signal for a semi-infinite semiconductor wafer excited by a square-wave modulated laser. For comparative study, the PCR signals are calculated by the semi-infinite model and the finite thickness model with several thicknesses. The fitted errors of the electronic transport properties by semi-infinite model are analyzed. From these results it is evident that for thick samples or at high modulation frequency, the semiconductor can be considered as semi-infinite.

Semi-flexible polymers near interfaces : equilibrium aspects and adsorption kinetics

NARCIS (Netherlands)

Eijk, van M.

1998-01-01

The first chapter is about semi-flexible polymers at a liquid-liquid interface: self-consistent-field calculations. The adsorption of semi-flexible polymers at a liquid-liquid interface largely differs from that at a solid surface. The width of the interface is an additional length scale in

Semi-empirical correlation for binary interaction parameters of the Peng-Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor-liquid equilibrium.

Science.gov (United States)

Fateen, Seif-Eddeen K; Khalil, Menna M; Elnabawy, Ahmed O

2013-03-01

Peng-Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij . In this work, we developed a semi-empirical correlation for kij partly based on the Huron-Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation.

Improved SVR Model for Multi-Layer Buildup Factor Calculation

International Nuclear Information System (INIS)

Trontl, K.; Pevec, D.; Smuc, T.

2006-01-01

The accuracy of point kernel method applied in gamma ray dose rate calculations in shielding design and radiation safety analysis is limited by the accuracy of buildup factors used in calculations. Although buildup factors for single-layer shields are well defined and understood, buildup factors for stratified shields represent a complex physical problem that is hard to express in mathematical terms. The traditional approach for expressing buildup factors of multi-layer shields is through semi-empirical formulas obtained by fitting the results of transport theory or Monte Carlo calculations. Such an approach requires an ad-hoc definition of the fitting function and often results with numerous and usually inadequately explained and defined correction factors added to the final empirical formula. Even more, finally obtained formulas are generally limited to a small number of predefined combinations of materials within relatively small range of gamma ray energies and shield thicknesses. Recently, a new approach has been suggested by the authors involving one of machine learning techniques called Support Vector Machines, i.e., Support Vector Regression (SVR). Preliminary investigations performed for double-layer shields revealed great potential of the method, but also pointed out some drawbacks of the developed model, mostly related to the selection of one of the parameters describing the problem (material atomic number), and the method in which the model was designed to evolve during the learning process. It is the aim of this paper to introduce a new parameter (single material buildup factor) that is to replace the existing material atomic number as an input parameter. The comparison of two models generated by different input parameters has been performed. The second goal is to improve the evolution process of learning, i.e., the experimental computational procedure that provides a framework for automated construction of complex regression models of predefined

STRUCTURE – ANTIOXIDANT ACTIVITIES RELATIONSHIP ANALYSIS OF ISOEUGENOL, EUGENOL, VANILIN AND THEIR DERIVATIVES

Directory of Open Access Journals (Sweden)

Nur Aini

2010-06-01

Full Text Available Structure Activity Relationship (SAR technique between the theoretical parameters and antioxidant activities of isoeugenol, eugenol, vanillin and their derivatives as Mannich reaction products, have been analyzed. Antioxidant activities were examined by oxidation reaction of oleic acid at 60 °C with b-carotene methods, whereas theoretical parameters of the activities were determined by calculating Bonding Dissociation Enthalpy (BDE and net charge of oxygen atom(-OH using AM1 semi empiric methods. The result from both test showed in the following orders: BHT > Mannich product of isoeugenol > isoeugenol > Mannich product of eugenol > eugenol > Mannich product of vanillin > vanillin. The antioxidant activities increase with small the BDE value and high the net charge. Electron donating groups will increase the antioxidants activity with lowering the BDE value and increasing the net charge, while electron-withdrawing groups will decrease antioxidants activity.   Keywords: SAR, antioxidants, Bonding Dissociation Entalphy, eugenol.

Theoretical and experimental studies on the corrosion inhibition potentials of some purines for aluminum in 0.1 M HCl.

Science.gov (United States)

Eddy, Nnabuk O; Momoh-Yahaya, H; Oguzie, Emeka E

2015-03-01

Experimental aspect of the corrosion inhibition potential of adenine (AD), guanine (GU) and, hypoxanthine (HYP) was carried out using weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) methods while the theoretical aspect of the work was carried out by calculations of semi-empirical parameters (for AM1, MNDO, CNDO, PM3 and RM1 Hamiltonians), Fukui functions and inhibitor-metal interaction energies. Results obtained from the experimental studies were in good agreement and indicated that adenine (AD), guanine (GU) and hypoxanthine (HYP) are good adsorption inhibitors for the corrosion of aluminum in solutions of HCl. Data obtained from electrochemical experiment revealed that the studied purines functioned by adsorption on the aluminum/HCl interface and inhibited the cathodic half reaction to a greater extent and anodic half reaction to a lesser extent. The adsorption of the purines on the metal surface was found to be exothermic and spontaneous. Deviation of the adsorption characteristics of the studied purines from the Langmuir adsorption model was compensated by the fitness of Flory Huggins and El Awardy et al. adsorption models. Quantum chemical studies revealed that the experimental inhibition efficiencies of the studied purines are functions of some quantum chemical parameters including total energy of the molecules (TE), energy gap (E L-H), electronic energy of the molecule (EE), dipole moment and core-core repulsion energy (CCR). Fukui functions analysis through DFT and MP2 theories indicated slight complications and unphysical results. However, results obtained from calculated Huckel charges, molecular orbital and interaction energies, the adsorption of the inhibitors proceeded through the imine nitrogen (N5) in GU, emanine nitrogen (N7) in AD and the pyridine nitrogen (N5) in HPY.

GMDH-Based Semi-Supervised Feature Selection for Electricity Load Classification Forecasting

Directory of Open Access Journals (Sweden)

Lintao Yang

2018-01-01

Full Text Available With the development of smart power grids, communication network technology and sensor technology, there has been an exponential growth in complex electricity load data. Irregular electricity load fluctuations caused by the weather and holiday factors disrupt the daily operation of the power companies. To deal with these challenges, this paper investigates a day-ahead electricity peak load interval forecasting problem. It transforms the conventional continuous forecasting problem into a novel interval forecasting problem, and then further converts the interval forecasting problem into the classification forecasting problem. In addition, an indicator system influencing the electricity load is established from three dimensions, namely the load series, calendar data, and weather data. A semi-supervised feature selection algorithm is proposed to address an electricity load classification forecasting issue based on the group method of data handling (GMDH technology. The proposed algorithm consists of three main stages: (1 training the basic classifier; (2 selectively marking the most suitable samples from the unclassified label data, and adding them to an initial training set; and (3 training the classification models on the final training set and classifying the test samples. An empirical analysis of electricity load dataset from four Chinese cities is conducted. Results show that the proposed model can address the electricity load classification forecasting problem more efficiently and effectively than the FW-Semi FS (forward semi-supervised feature selection and GMDH-U (GMDH-based semi-supervised feature selection for customer classification models.

Rapid change of AM fungal community in a rain-fed wheat field with short-term plastic film mulching practice.

Science.gov (United States)

Liu, Yongjun; Mao, Lin; He, Xinhua; Cheng, Gang; Ma, Xiaojun; An, Lizhe; Feng, Huyuan

2012-01-01

Plastic film mulching (PFM) is a widely used agricultural practice in the temperate semi-arid Loess Plateau of China. However, how beneficial soil microbes, arbuscular mycorrhizal (AM) fungi in particular, respond to the PFM practice is not known. Here, a field experiment was performed to study the effects of a 3-month short-term PFM practice on AM fungi in plots planted with spring wheat (Triticum aestivum L. cv. Dingxi-2) in the Loess Plateau. AM colonization, spore density, wheat spike weight, and grain phosphorus (P) content were significantly increased in the PFM treatments, and these changes were mainly attributable to changes in soil properties such as available P and soil moisture. Alkaline phosphatase activity was significantly higher in PFM soils, but levels of AM fungal-related glomalin were similar between treatments. A total of nine AM fungal phylotypes were detected in root samples based on AM fungal SSU rDNA analyses, with six and five phylotypes in PFM and no-PFM plots, respectively. Although AM fungal phylotype richness was not statistically different between treatments, the community compositions were different, with four and three specific phylotypes in the PFM and no-PFM plots, respectively. A significant and rapid change in AM fungal, wheat, and soil variables following PFM suggested that the functioning of the AM symbiosis had been changed in the wheat field under PFM. Future studies are needed to investigate whether PFM applied over a longer term has a similar effect on the AM fungal community and their functioning in an agricultural ecosystem.

Study of the electrochemical oxidation of Am with lacunary heteropolyanions and silver nitrate

International Nuclear Information System (INIS)

Chartier, D.

1999-01-01

Electrochemical oxidation of Am(III) with certain lacunary heteropolyanions (LHPA α 2 -P 2 W 17 O 61 10- or αSiW 11 O 39 8- ) and silver nitrate is an efficient way to prepare Am(VI). This document presents bibliographic data and an experimental study of the process. Thus, it has been established that Am(IV) is an intermediate species in the reaction and occurs in 1:1 (Amt IV LHPA) or 1:2 (Am IV (LHAP) 2 ) complexes with the relevant LHPA. These 1:1 complexes of Am(IV) have been identified and isolated in this work whereas 1:2 complexes were known from previous studies. The reactivity of these complexes in oxidation shows that 1:1 complexes of Am(IV) are oxidised much more quickly than 1:2 complexes. Apparent stability constants of Am(III) and Am(IV) complexes with the relevant LHPA have been measured for a 1 M nitric acid medium. Thermodynamic data of the reaction are then assessed: redox potentials of Am pairs are computed for a 1 M nitric acid medium containing various amount of LHPA ligands. Those results show that the role of LHPA is to stabilize the intermediate species Am(IV) by lowering the Am(IV)/Am(III) pair potential of about 1 Volt. Nevertheless, if this stabilisation is too strong (i.e. of tungsto-silicate), the oxidation of Am(IV) requires high anodic potential (more than 2 V/ENH). Then, the faradic yield of the oxidation of americium is poor because of water oxidation. This study has also shown that the main role of silver is to catalyze the electrochemical oxidation of Am IV (LHPA) X complexes. Indeed, these oxidations without silver are extremely slow. An oxygen tracer experiment has been performed during the oxidation of Am(III) in Am(VI). It has been shown that the oxygen atoms of Am(VI) (AMO 2 2+ ) come from water molecules of the solvent and not from the complexing oxygen atoms of the ligands. (author)

X-ray photoelectron spectra structure and chemical bonding in AmO2

Directory of Open Access Journals (Sweden)

Teterin Yury A.

2015-01-01

Full Text Available Quantitative analysis was done of the X-ray photoelectron spectra structure in the binding energy range of 0 eV to ~35 eV for americium dioxide (AmO2 valence electrons. The binding energies and structure of the core electronic shells (~35 eV-1250 eV, as well as the relativistic discrete variation calculation results for the Am63O216 and AmO8 (D4h cluster reflecting Am close environment in AmO2 were taken into account. The experimental data show that the many-body effects and the multiplet splitting contribute to the spectral structure much less than the effects of formation of the outer (0-~15 eV binding energy and the inner (~15 eV-~35 eV binding energy valence molecular orbitals. The filled Am 5f electronic states were shown to form in the AmO2 valence band. The Am 6p electrons participate in formation of both the inner and the outer valence molecular orbitals (bands. The filled Am 6p3/2 and the O 2s electronic shells were found to make the largest contributions to the formation of the inner valence molecular orbitals. Contributions of electrons from different molecular orbitals to the chemical bond in the AmO8 cluster were evaluated. Composition and sequence order of molecular orbitals in the binding energy range 0-~35 eV in AmO2 were established. The experimental and theoretical data allowed a quantitative scheme of molecular orbitals for AmO2, which is fundamental for both understanding the chemical bond nature in americium dioxide and the interpretation of other X-ray spectra of AmO2.

AM-37 and ST-36 Are Small Molecule Bombesin Receptor Antagonists.

Science.gov (United States)

Moody, Terry W; Tashakkori, Nicole; Mantey, Samuel A; Moreno, Paola; Ramos-Alvarez, Irene; Leopoldo, Marcello; Jensen, Robert T

2017-01-01

While peptide antagonists for the gastrin-releasing peptide receptor (BB 2 R), neuromedin B receptor (BB 1 R), and bombesin (BB) receptor subtype-3 (BRS-3) exist, there is a need to develop non-peptide small molecule inhibitors for all three BBR. The BB agonist (BA)1 binds with high affinity to the BB 1 R, BB 2 R, and BRS-3. In this communication, small molecule BBR antagonists were evaluated using human lung cancer cells. AM-37 and ST-36 inhibited binding to human BB 1 R, BB 2 R, and BRS-3 with similar affinity ( K i = 1.4-10.8 µM). AM-13 and AM-14 were approximately an order of magnitude less potent than AM-37 and ST-36. The ability of BA1 to elevate cytosolic Ca 2+ in human lung cancer cells transfected with BB 1 R, BB 2 R, and BRS-3 was antagonized by AM-37 and ST-36. BA1 increased tyrosine phosphorylation of the EGFR and ERK in lung cancer cells, which was blocked by AM-37 and ST-36. AM-37 and ST-36 reduced the growth of lung cancer cells that have BBR. The results indicate that AM-37 and ST-36 function as small molecule BB receptor antagonists.

Modeling ionospheric foF2 by using empirical orthogonal function analysis

Directory of Open Access Journals (Sweden)

E. A

2011-08-01

Full Text Available A similar-parameters interpolation method and an empirical orthogonal function analysis are used to construct empirical models for the ionospheric foF2 by using the observational data from three ground-based ionosonde stations in Japan which are Wakkanai (Geographic 45.4° N, 141.7° E, Kokubunji (Geographic 35.7° N, 140.1° E and Yamagawa (Geographic 31.2° N, 130.6° E during the years of 1971–1987. The impact of different drivers towards ionospheric foF2 can be well indicated by choosing appropriate proxies. It is shown that the missing data of original foF2 can be optimal refilled using similar-parameters method. The characteristics of base functions and associated coefficients of EOF model are analyzed. The diurnal variation of base functions can reflect the essential nature of ionospheric foF2 while the coefficients represent the long-term alteration tendency. The 1st order EOF coefficient A1 can reflect the feature of the components with solar cycle variation. A1 also contains an evident semi-annual variation component as well as a relatively weak annual fluctuation component. Both of which are not so obvious as the solar cycle variation. The 2nd order coefficient A2 contains mainly annual variation components. The 3rd order coefficient A3 and 4th order coefficient A4 contain both annual and semi-annual variation components. The seasonal variation, solar rotation oscillation and the small-scale irregularities are also included in the 4th order coefficient A4. The amplitude range and developing tendency of all these coefficients depend on the level of solar activity and geomagnetic activity. The reliability and validity of EOF model are verified by comparison with observational data and with International Reference Ionosphere (IRI. The agreement between observations and EOF model is quite well, indicating that the EOF model can reflect the major changes and the temporal distribution characteristics of the mid-latitude ionosphere of the

Pharmacoeconomic evaluation of caspofungin versus liposomal amphotericin B in empirical treatment of invasive fungal infections in Turkey.

Science.gov (United States)

Turner, S J; Senol, E; Kara, A; Al-Badriyeh, D; Kong, D C M; Dinleyici, E C

2013-09-01

Invasive fungal infections (IFIs) are a major concern within healthcare systems. This pharmacoeconomic study evaluated the use of caspofungin (CAS) versus liposomal amphotericin B (L-AmB) in the empirical treatment of IFIs within the Turkish healthcare system. A decision-analytic model was adopted, utilising data from a randomised, non-inferiority clinical trial and a panel of clinical experts in Turkey. A five-point composite outcome measure was used to evaluate both agents. Sensitivity analyses were performed. In the base-case scenario, CAS was preferred over L-AmB by Turkish Lira (TL) 3961 per patient treated, TL 12 904 per successfully treated patient and TL 3972 per death averted. One-way sensitivity analysis did not change the study outcome. Monte Carlo simulation concluded a 71.0% chance of the outcome favouring CAS. The results were most sensitive to changes in length of stay. This is the first economic evaluation of the empirical treatment of IFIs in Turkey and suggests that CAS is more cost effective than L-AmB. Copyright © 2013 Elsevier B.V. and the International Society of Chemotherapy. All rights reserved.

AM Envelope. The potential of Additive Manufacturing for facade constructions

Directory of Open Access Journals (Sweden)

Holger Strauss

2017-11-01

and enhanced performance. Advancements can for example be achieved in the semi-finished goods: more effective glueing of window frames can be supported by Snap-On fittings. Solving the most critical part of a free-form structure and allowing for a smart combination with the approved standards has a great potential, as well. Next to those product oriented approaches toward future envelopes, this thesis provides the basic knowledge about AM technologies and AM materials. The basic principle of AM opens a fascinating new world of engineering, no matter what applications can be found: to ‘design for function’ rather to ‘design for production’ turns our way of engineering of the last century upside down. A collection of AM applications therefore offers the outlook to our (built future in combination with the acquired knowledge. AM will never replace established production processes but rather complement them where this seems practical. AM is not the proverbial Swiss-army knife that can resolve all of today’s façade issues! But it is a tool that might be able to close another link in the ‘file-to-factory chain’. AM allows us a better, more precise and safer realization of today’s predominantly free designs that are based on the algorithms of the available software. With such extraordinary building projects, the digital production of neuralgic system components will become reality in the near future – today, an AM Envelope is close at hand. Still, ‘printing’ entire buildings lies in the far future; for a long time human skill and craftsmanship will be needed on the construction site combined with high-tech tools to translate the designers’ visions into reality. AM Envelope is one possible result of this!

A new AMS facility based on a Cockcroft-Walton type 1 MV tandetron at IFIN-HH Magurele, Romania

Science.gov (United States)

Stan-Sion, C.; Enachescu, M.; Ghita, D. G.; Calinescu, C. I.; Petre, A.; Mosu, D. V.; Klein, M.

2014-01-01

A 1 MV AMS machine was recently installed in the National Institute for Physics and Nuclear Engineering IFIN-HH, Bucharest Romania. It is the second AMS facility at IFIN-HH having the goal not only to continue but mainly to enlarge the research area of this highly sensitive analyzing method. The multi-element AMS was developed by HVEE to measure 14C, 10Be, and 26Al, and 129I. The results of an acceptance test are presented and demonstrate that this machine is capable of routine 14C age dating and of measurements of other radioisotopes in terms of accuracy and precision as well as a low background level.

The empirical equilibrium structure of diacetylene

Science.gov (United States)

Thorwirth, Sven; Harding, Michael E.; Muders, Dirk; Gauss, Jürgen

2008-09-01

High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetylene, H sbnd C tbnd C sbnd C tbnd C sbnd H. The calculations were performed employing Dunning's hierarchy of correlation-consistent basis sets cc-pV XZ, cc-pCV XZ, and cc-pwCV XZ, as well as the ANO2 basis set of Almlöf and Taylor. An empirical equilibrium structure based on experimental rotational constants for 13 isotopic species of diacetylene and computed zero-point vibrational corrections is determined (reemp:r=1.0615 Å,r=1.2085 Å,r=1.3727 Å) and in good agreement with the best theoretical structure (CCSD(T)/cc-pCV5Z: r=1.0617 Å, r=1.2083 Å, r=1.3737 Å). In addition, the computed fundamental vibrational frequencies are compared with the available experimental data and found in satisfactory agreement.

A high resolution AMS-injector for the Pelletron in Lund

Indian Academy of Sciences (India)

A new analytical technique for acceptance calculations as well as PC-based ... ion source to the detector, for different ions of interest in our AMS programme, has ... ended machine is the easy access to the ion source, e.g. for maintenance and ...

Adsorption behavior of Am(III) on granite

International Nuclear Information System (INIS)

Zhang Yingjie; Feng Xiaogui; Liang Junfu; Chen Jing; Su Rui; Wang Ju; Liu Chunli

2009-01-01

The adsorption behavior of Am(III) on granite (sampled from drilling well BS01 at Beishan (BS) area--a potential candidate site for China's high-level radioactive waste repository, the granite sample's depth about 300 m) was studied in BS03 well groundwater by a batch technique at (25±1) degree C. The influences of pH, sulphate ion, total carbonate ion, humic acid, and concentration of the Am(III) on the adsorption behavior were also studied, and the possible adsorption mechanism was discussed. Experimental results show that the adsorption distribution rate of Am(III) on granite increases with increasing pH of aqueous phase. The chemical composition of the groundwater is the main factor which influences the species of Am(III) and adsorption behavior. The adsorption mechanism of Am(III) on granite is surface complexation. The adsorption isotherm of Am(III) on granite can be described by Freundlich's equation. (authors)

Hydrogeologic Setting of A/M Area: Framework for Groundwater Transport. Book 1

Energy Technology Data Exchange (ETDEWEB)

Van Pelt, R.; Lewis, S.E.; Aadland, R.K.

1994-03-11

This document includes a brief summary of the regional geology within a 200--mile radius of the A/M Area, a summary of stratigraphy and hydrostratigraphic nomenclature as it applies to the A/M Area, and a summary of stratigraphy and hydrostratigraphy specific to the A/M Area. Five different stratigraphic cross sections show site-specific geology of the Tertiary section of the Upper Atlantic Coastal Plain geologic province within the A/M Area. The Cretaceous section lacks detail because the deepest wells penetrate only the uppermost part of the Upper Cretaceous sediments. Most of the wells are confined to the Tertiary section. The A/M Area is located in the northwestern corner of the Savannah River Site (SRS). The area serves as a main administrative hub for the site. Between 1958 and 1985, approximately 2,000,000 pounds of volatile organic solvents (metal degreasers, primarily trichloroethylene and tetrachloroethylene) were routed to the M Area Settling Basin. Between 1954 and 1958, effluent also was discharged to Tim`s Branch via the A014 Outfall. In the main M Area Solvent Handling/Storage Area, a significant amount of leakage occurred from drums stored during this time period. Extensive quantities of solvents were transported, via the Process Sewer Line, to the M Area Settling Basin, and leaks occurred along this line as well. A smaller source area has been identified and is centered around the Savannah River Laboratory (SRL) (now called the Savannah River Technology Center [SRTC]) Complex. All of these source areas are represented by solvent contamination in the groundwater system. (Abstract Truncated)

Retention and distribution of 241AmIII in neonatal beagles

International Nuclear Information System (INIS)

Stevens, W.; Atherton, D.R.; Bates, D.; Lloyd, R.D.; Buster, D.S.; Bruenger, F.W.

1977-01-01

The distribution of Am in newborn beagles was studied during the first week after birth. Seven litter mates (4 males, 3 females) weighing 250-280 g were injected intravenously with 3.0 μCi 241 AmIII/kg, in citrate buffer, at 1 day of age and sacrificed 1, 3 and 5 days later. At sacrifice, livers, spleens, kidneys, other selected soft tissues and skeletons were analyzed for Am content. Cumulative excretion during the time observed was 6.7% of the injected dose, 5.5% of which occurred during the first day. Skeletal retention ranged from 76% of the injected dose at 1 day to 84% by 5 days. The skeletons of dogs given the same dose of Am at 18 months of age contained 29% of the injected Am at 1 week. The relative distribution of Am within the skeleton was dependent on the state of development of its individual bones and differed considerably from that of the young adult. In neonates, the Am content of the bones of the skull was 3 times that seen in dogs injected as young adults. Initial liver deposition of Am in neonates was only 7%, in contrast to approximately 50% in young adult beagles. The subcellular distribution of Am in liver also differed in the two age groups. In neonates, a greater fraction of the nuclide was associated with soluble proteins of the cytosol, and the increase in the Am content of mitochondria and lysosomes proceeded at a much slower rate than was observed in mature animals. (author)

Sorption of 241Am by Aspergillus niger spore and hyphae

International Nuclear Information System (INIS)

Yuanyou Yang; Ning Liu; Jiali Liao; Jiannan Jin; Shunzhong Luo; Taiming Zhang; Pengji Zhao

2004-01-01

Biosorption of 241 Am by a fungus A. niger, including the spore and hyphae, was investigated. The preliminary results showed that the adsorption of 241 Am by the microorganism was efficient. More than 96% of the total 241 Am could be removed from 241 Am solutions of 5.6-111 MBq/l (C 0 ) by spore and hyphae of A. niger, with adsorbed 241 Am metal (Q) of 7.2-142.4 MBq/g biomass, and 5.2-106.5 MBq/g, respectively. The biosorption equilibrium was achieved within 1 hour and the optimum pH range was pH 1-3. No obvious effects on 241 Am adsorption by the fungus were observed at 10-45 deg C, or in solutions containing Au 3+ or Ag + , even 2000 times above the 241 Am concentration. The 241 Am biosorption by the fungus obeys the Freundlich adsorption equation. There was no significant difference between the adsorption behavior of A. niger spore and hyphae. (author)

Calculation of the stopping power and the path of charged particles in matter. Application example

International Nuclear Information System (INIS)

Barre, Bertrand; Du Lieu, Pierre

1969-05-01

The path of a charged particle in matter is calculated by integrating the stopping power of the medium against this particle. Depending on the energy of the particle, stopping powers are calculated using Lindhard, Bethe, or semi-empirical smoothing solutions. After exposing recent theories in this field, the authors present a Fortran subroutine which performs these various operations, and covers all energy domains. This routine is available for operation on IBM 360; it uses a magnetic tape library that can take into account experimental results. The subprogram presentation, leaving the user the option of entering the data and using the results at his discretion, allows a particularly flexible use. At the end of this note, some considerations on possible further improvements in the program, and a bibliography of the articles that have dealt with the question from a theoretical or an experimental point of view are discussed [fr

Impact of AMS-02 Measurements on Reducing GCR Model Uncertainties

Science.gov (United States)

Slaba, T. C.; O'Neill, P. M.; Golge, S.; Norbury, J. W.

2015-01-01

For vehicle design, shield optimization, mission planning, and astronaut risk assessment, the exposure from galactic cosmic rays (GCR) poses a significant and complex problem both in low Earth orbit and in deep space. To address this problem, various computational tools have been developed to quantify the exposure and risk in a wide range of scenarios. Generally, the tool used to describe the ambient GCR environment provides the input into subsequent computational tools and is therefore a critical component of end-to-end procedures. Over the past few years, several researchers have independently and very carefully compared some of the widely used GCR models to more rigorously characterize model differences and quantify uncertainties. All of the GCR models studied rely heavily on calibrating to available near-Earth measurements of GCR particle energy spectra, typically over restricted energy regions and short time periods. In this work, we first review recent sensitivity studies quantifying the ions and energies in the ambient GCR environment of greatest importance to exposure quantities behind shielding. Currently available measurements used to calibrate and validate GCR models are also summarized within this context. It is shown that the AMS-II measurements will fill a critically important gap in the measurement database. The emergence of AMS-II measurements also provides a unique opportunity to validate existing models against measurements that were not used to calibrate free parameters in the empirical descriptions. Discussion is given regarding rigorous approaches to implement the independent validation efforts, followed by recalibration of empirical parameters.

High-speed photometry of Gaia14aae: an eclipsing AM CVn that challenges formation models

Science.gov (United States)

Green, M. J.; Marsh, T. R.; Steeghs, D. T. H.; Kupfer, T.; Ashley, R. P.; Bloemen, S.; Breedt, E.; Campbell, H. C.; Chakpor, A.; Copperwheat, C. M.; Dhillon, V. S.; Hallinan, G.; Hardy, L. K.; Hermes, J. J.; Kerry, P.; Littlefair, S. P.; Milburn, J.; Parsons, S. G.; Prasert, N.; van Roestel, J.; Sahman, D. I.; Singh, N.

2018-05-01

AM CVn-type systems are ultracompact, hydrogen-deficient accreting binaries with degenerate or semidegenerate donors. The evolutionary history of these systems can be explored by constraining the properties of their donor stars. We present high-speed photometry of Gaia14aae, an AM CVn with a binary period of 49. 7 min and the first AM CVn in which the central white dwarf is fully eclipsed by the donor star. Modelling of the light curves of this system allows for the most precise measurement to date of the donor mass of an AM CVn, and relies only on geometric and well-tested physical assumptions. We find a mass ratio q = M2/M1 = 0.0287 ± 0.0020 and masses M1 = 0.87 ± 0.02 M⊙ and M2 = 0.0250 ± 0.0013 M⊙. We compare these properties to the three proposed channels for AM CVn formation. Our measured donor mass and radius do not fit with the contraction that is predicted for AM CVn donors descended from white dwarfs or helium stars at long orbital periods. The donor properties we measure fall in a region of parameter space in which systems evolved from hydrogen-dominated cataclysmic variables are expected, but such systems should show spectroscopic hydrogen, which is not seen in Gaia14aae. The evolutionary history of this system is therefore not clear. We consider a helium-burning star or an evolved cataclysmic variable to be the most likely progenitors, but both models require additional processes and/or fine-tuning to fit the data. Additionally, we calculate an updated ephemeris which corrects for an anomalous time measurement in the previously published ephemeris.

AM-37 and ST-36 Are Small Molecule Bombesin Receptor Antagonists

Directory of Open Access Journals (Sweden)

Terry W. Moody

2017-07-01

Full Text Available While peptide antagonists for the gastrin-releasing peptide receptor (BB2R, neuromedin B receptor (BB1R, and bombesin (BB receptor subtype-3 (BRS-3 exist, there is a need to develop non-peptide small molecule inhibitors for all three BBR. The BB agonist (BA1 binds with high affinity to the BB1R, BB2R, and BRS-3. In this communication, small molecule BBR antagonists were evaluated using human lung cancer cells. AM-37 and ST-36 inhibited binding to human BB1R, BB2R, and BRS-3 with similar affinity (Ki = 1.4–10.8 µM. AM-13 and AM-14 were approximately an order of magnitude less potent than AM-37 and ST-36. The ability of BA1 to elevate cytosolic Ca2+ in human lung cancer cells transfected with BB1R, BB2R, and BRS-3 was antagonized by AM-37 and ST-36. BA1 increased tyrosine phosphorylation of the EGFR and ERK in lung cancer cells, which was blocked by AM-37 and ST-36. AM-37 and ST-36 reduced the growth of lung cancer cells that have BBR. The results indicate that AM-37 and ST-36 function as small molecule BB receptor antagonists.

AM-37 and ST-36 Are Small Molecule Bombesin Receptor Antagonists

Science.gov (United States)

Moody, Terry W.; Tashakkori, Nicole; Mantey, Samuel A.; Moreno, Paola; Ramos-Alvarez, Irene; Leopoldo, Marcello; Jensen, Robert T.

2017-01-01

While peptide antagonists for the gastrin-releasing peptide receptor (BB2R), neuromedin B receptor (BB1R), and bombesin (BB) receptor subtype-3 (BRS-3) exist, there is a need to develop non-peptide small molecule inhibitors for all three BBR. The BB agonist (BA)1 binds with high affinity to the BB1R, BB2R, and BRS-3. In this communication, small molecule BBR antagonists were evaluated using human lung cancer cells. AM-37 and ST-36 inhibited binding to human BB1R, BB2R, and BRS-3 with similar affinity (Ki = 1.4–10.8 µM). AM-13 and AM-14 were approximately an order of magnitude less potent than AM-37 and ST-36. The ability of BA1 to elevate cytosolic Ca2+ in human lung cancer cells transfected with BB1R, BB2R, and BRS-3 was antagonized by AM-37 and ST-36. BA1 increased tyrosine phosphorylation of the EGFR and ERK in lung cancer cells, which was blocked by AM-37 and ST-36. AM-37 and ST-36 reduced the growth of lung cancer cells that have BBR. The results indicate that AM-37 and ST-36 function as small molecule BB receptor antagonists. PMID:28785244

AMS ready for launch

CERN Multimedia

Katarina Anthony

2011-01-01

On 29 April, the Alpha Magnetic Spectrometer (AMS) will complete its long expedition to the International Space Station on board the space shuttle Endeavour. The Endeavour is set to lift off from NASA’s Kennedy Space Station at 15:47 EST (21:47 CET).   Samuel Ting, principal investigator for the AMS project, and Rolf Heuer, CERN Director-General, visit the Kennedy Space Centre before the AMS launch.  Courtesy of NASA and Kennedy Space Center. AMS is a CERN recognised experiment, created by an internal collaboration of 56 institutes. It will be the first large magnetic spectrometer to be used in space, and has been designed to function as an external module on the ISS. AMS will measure cosmic rays without atmospheric interference, allowing researchers on the ground to continue their search for dark matter and antimatter in the Universe. Data collected by AMS will be analysed in CERN’s new AMS Control Centre in Building 946 (due for completion in June 2011). The End...

Dispersions in Semi-Classical Dynamics

International Nuclear Information System (INIS)

Zielinska-Pfabe, M.; Gregoire, C.

1987-01-01

Dispersions around mean values of one-body observables are obtained by restoring classical many-body correlations in Vlasov and Landau-Vlasov dynamics. The method is applied to the calculation of fluctuations in mass, charge and linear momentum in heavy-ion collisions. Results are compared to those obtained by the Balian-Veneroni variational principle in semi-classical approximation

Uptake and intracellular activity of AM-1155 in phagocytic cells.

Science.gov (United States)

Yamamoto, T; Kusajima, H; Hosaka, M; Fukuda, H; Oomori, Y; Shinoda, H

1996-01-01

The uptake and intracellular activity of AM-1155 in murine J774.1 macrophages and human polymorphonuclear leukocytes were investigated. AM-1155 penetrated phagocytic cells rapidly and reversibly, although the penetration process was not affected by metabolic inhibitors such as sodium fluoride, cyanide m-chlorophenylhydrazone, or ouabain or by nucleoside transport system inhibitors such as adenosine. The intracellular concentration-to-extracellular concentration ratio of AM-1155 in both cell types of phagocytes ranged from 5 to 7. These ratios were almost equal to those for sparfloxacin. The intracellular activity of AM-1155 in J774.1 macrophages, examined with Staphylococcus aureus 209P as a test bacterium, was dependent on the extracellular concentration. AM-1155 at a concentration of 1 microgram/ml reduced the number of viable cells of S. aureus ingested by more than 90%. The intracellular activity of AM-1155 was more potent than those of sparfloxacin, ofloxacin, ciprofloxacin, flomoxef, and erythromycin. These results suggest that the potent intracellular activity of AM-1155 might mainly be due to the high intracellular concentration and its potent in vitro activity. PMID:9124835

Domestic energy-use pattern by the households: A comparison between rural and semi-urban areas of Noakhali in Bangladesh

International Nuclear Information System (INIS)

Miah, Md.Danesh; Foysal, Muhammad Abul; Koike, Masao; Kobayashi, Hajime

2011-01-01

An explorative survey was carried out on rural and semi-urban households to find out the energy consumption pattern with respect to socio-demographic and geographic factors in Bangladesh by using stratified random sampling technique. The study revealed that 100% of the households used biomass, 98% kerosene, 61% electricity, 23% LPG and 5% candle in the rural areas. In the semi-urban areas, 100% of the households used electricity, candle and natural gas, 60% kerosene and 13% petrol. Households' mean expenditure for total energy was US$ 5.34 (SE, 0.43) with total income US$ 209.84 (SE, 6.69) month -1 in the rural areas, while it was US$ 6.20 (SE, 1.35) in the semi-urban areas with the total income US$ 427.76 (SE, 24.19) month -1 . This study may be a useful baseline information to energy policy makers in Bangladesh. - Highlights: →The study provides an empirical analysis of household energy consumption. → Rural households are dominated by biomass energy. → Semi-urban households are dominated by standard commercial energy (natural gas and electricity).→ Monthly income, dwelling status and literacy of the households clearly influences energy use.→ The major energy use in the rural households is for the cooking purpose.

Domestic energy-use pattern by the households: A comparison between rural and semi-urban areas of Noakhali in Bangladesh

Energy Technology Data Exchange (ETDEWEB)

Miah, Md.Danesh, E-mail: danesh@cu.ac.bd [Institute of Forestry and Environmental Sciences, University of Chittagong, 4331 Chittagong (Bangladesh); Forest Policy Laboratory, Shinshu University, 8304 Minamiminowa-Mura, Kami Ina Gun, 399-4598 Nagano-ken (Japan); Foysal, Muhammad Abul [Institute of Forestry and Environmental Sciences, University of Chittagong, 4331 Chittagong (Bangladesh); Koike, Masao [Forest Policy Laboratory, Shinshu University, 8304 Minamiminowa-Mura, Kami Ina Gun, 399-4598 Nagano-ken (Japan); Kobayashi, Hajime [Laboratory of Forest Environment and Ecology, Faculty of Agriculture, Shinshu University, 8304 Minamiminowa-Mura, Kami Ina Gun, 399-4598 Nagano-ken (Japan)

2011-06-15

An explorative survey was carried out on rural and semi-urban households to find out the energy consumption pattern with respect to socio-demographic and geographic factors in Bangladesh by using stratified random sampling technique. The study revealed that 100% of the households used biomass, 98% kerosene, 61% electricity, 23% LPG and 5% candle in the rural areas. In the semi-urban areas, 100% of the households used electricity, candle and natural gas, 60% kerosene and 13% petrol. Households' mean expenditure for total energy was US$ 5.34 (SE, 0.43) with total income US$ 209.84 (SE, 6.69) month{sup -1} in the rural areas, while it was US$ 6.20 (SE, 1.35) in the semi-urban areas with the total income US$ 427.76 (SE, 24.19) month{sup -1}. This study may be a useful baseline information to energy policy makers in Bangladesh. - Highlights: >The study provides an empirical analysis of household energy consumption. > Rural households are dominated by biomass energy. > Semi-urban households are dominated by standard commercial energy (natural gas and electricity).> Monthly income, dwelling status and literacy of the households clearly influences energy use.> The major energy use in the rural households is for the cooking purpose.

Speed dependence of CH335Cl–O2 line-broadening parameters probed on rotational transitions: Measurements and semi-classical calculations

International Nuclear Information System (INIS)

Buldyreva, J.; Margulès, L.; Motiyenko, R.A.; Rohart, F.

2013-01-01

Relaxation parameters for K-components (K≤6) of six J→J+1 rotational transitions (J=6, 10, 17, 22, 31 and 33) of CH 3 35 Cl perturbed by O 2 are measured at room temperature with Voigt, speed-dependent Voigt and Galatry profiles in order to probe the speed-dependence effects. With respect to the previous study of CH 3 35 Cl–N 2 system [Guinet et al., J Quant Spectrosc Radiat Transfer 2012;113:1113], higher active-gas pressures are reached, providing better signal-to-noise ratios, and the exact expression of the Beer–Lambert law is introduced in the fitting procedure, leading, among other advantages, to much more realistic low-pressure results. The broadening parameters of the considered lines are also computed by a semi-classical method for various relative velocities of colliders and the powers characterizing the dependence of the collisional cross-sections on relative speeds are deduced as functions of the rotational numbers J and K. Additional calculations performed with the Maxwell–Boltzmann distribution of velocities show no significant difference with the earlier results [Buldyreva et al., Phys Chem Chem Phys 2011;13:20326] obtained within the mean thermal velocity approximation. Weighted sums of the presently measured Voigt-profile O 2 -broadening parameters and of the previously published N 2 -broadening ones are calculated to yield experimental air-broadening coefficients for spectroscopic databases. -- Highlights: • Analysis of the speed dependence of relaxation rates of CH 3 Cl lines. • Introduction of the Beer–Lambert law in analysis of line-shapes recorded by FM technique. • Comparison of Maxwell–Boltzmann averaging and mean thermal velocity calculations. • Estimation of air-induced broadening for CH 3 Cl rotational lines

A semi-empirical model for the prediction of fouling in railway ballast using GPR

Science.gov (United States)

Bianchini Ciampoli, Luca; Tosti, Fabio; Benedetto, Andrea; Alani, Amir M.; Loizos, Andreas; D'Amico, Fabrizio; Calvi, Alessandro

2016-04-01

The first step in the planning for a renewal of a railway network consists in gathering information, as effectively as possible, about the state of the railway tracks. Nowadays, this activity is mostly carried out by digging trenches at regular intervals along the whole network, to evaluate both geometrical and geotechnical properties of the railway track bed. This involves issues, mainly concerning the invasiveness of the operations, the impacts on the rail traffic, the high costs, and the low levels of significance concerning such discrete data set. Ground-penetrating radar (GPR) can represent a useful technique for overstepping these issues, as it can be directly mounted onto a train crossing the railway, and collect continuous information along the network. This study is aimed at defining an empirical model for the prediction of fouling in railway ballast, by using GPR. With this purpose, a thorough laboratory campaign was implemented within the facilities of Roma Tre University. In more details, a 1.47 m long × 1.47 m wide × 0.48 m height plexiglass framework, accounting for the domain of investigation, was laid over a perfect electric conductor, and filled up with several configuration of railway ballast and fouling material (clayey sand), thereby representing different levels of fouling. Then, the set of fouling configurations was surveyed with several GPR systems. In particular, a ground-coupled multi-channel radar (600 MHz and 1600 MHz center frequency antennas) and three air-launched radar systems (1000 MHz and 2000 MHz center frequency antennas) were employed for surveying the materials. By observing the results both in terms of time and frequency domains, interesting insights are highlighted and an empirical model, relating in particular the shape of the frequency spectrum of the signal and the percentage of fouling characterizing the surveyed material, is finally proposed. Acknowledgement The Authors thank COST, for funding the Action TU1208 "Civil

Evaluation of binding energies by using quantum mechanical methods

International Nuclear Information System (INIS)

Postolache, Cristian; Matei, Lidia; Postolache, Carmen

2002-01-01

Evaluation of binding energies (BE) in molecular structure is needed for modelling chemical and radiochemical processes by quantum-chemical methods. An important field of application is evaluation of radiolysis and autoradiolysis stability of organic and inorganic compounds as well as macromolecular structures. The current methods of calculation do not allow direct determination of BE but only of total binding energies (TBE) and enthalpies. BEs were evaluated indirectly by determining the homolytic dissociation energies. The molecular structures were built and geometrically optimized by the molecular mechanics methods MM+ and AMBER. The energy minimizations were refined by semi-empirical methods. Depending on the chosen molecular structure, the CNDO, INDO, PM3 and AM1 methods were used. To reach a high confidence level the minimizations were done for gradients lower than 10 -3 RMS. The energy values obtained by the difference of the fragment TBLs, of the transition states and initial molecular structures, respectively, were associated to the hemolytic fragmentation energy and BE, respectively. In order to evaluate the method's accuracy and to establish the application fields of the evaluation methods, the obtained values of BEs were compared with the experimental data taken from literature. To this goal there were built, geometrically optimized by semi-empirical methods and evaluated the BEs for 74 organic and inorganic compounds (alkanes, alkene, alkynes, halogenated derivatives, alcohols, aldehydes, ketones, carboxylic acids, nitrogen and sulfur compounds, water, hydrogen peroxide, ammonia, hydrazine, etc. (authors)

Study of the properties of the Am-O system in view of the transmutation of Am 241 in fast reactors

International Nuclear Information System (INIS)

Casalta, S.

1996-04-01

To reduce the long term toxicity of Am 241 it was considered to transmute this isotope in fast reactor. The first part of this thesis is an introduction at this problem. In the second part we give the experimental techniques used for the realisation of an AmO 2 -MgO target (powder metallurgy under inert, oxidizing or reducing atmosphere). The properties of the Am-O system has been analyzed by X diffraction, thermodynamic and ceramography, in the Am 2 O 3 -AmO 2 field. In the third part we study the external exposure risk created by the manufacturing of this target and in the last part the behavior of this target in a fast reactor. 66 refs., 28 figs., 25 tabs., 1 append

Subversives Schreiben und rebellische Liebe: Lesbische Autorinnen und das britische Empire Crosswriting and Deviant Sexualities: Lesbian Authors and the British Empire

Directory of Open Access Journals (Sweden)

Eva Bischoff

2002-11-01

Full Text Available In Lesbian Empire vergleicht Gay Wachman die Werke Sylvia Townsend Warners mit ausgewählten Texten anderer lesbischer Autorinnen, die nach Ende des Ersten Weltkrieges erschienen und in denen deviante Sexualitäten dargestellt wurden. Das Ziel ihrer Analyse ist es, die Einflüsse imperialistischer Ideologie auf diese literarischen Texte aufzuzeigen. Es handelt sich dabei um Repräsentationen, die eine zentrale Rolle im Prozess der Ausbildung lesbischer Identität(en am Beginn des 20. Jahrhunderts spielten.Lesbian Empire compares the literary work of Sylvia Townsend Warner to select texts of fellow lesbian authors depicting deviant sexualities, all of which were published after WWI. Wachman’s analysis of these texts aims to show influences of imperial ideology on these literary representations, which played a crucial role in the process of forming lesbian identities at the beginning of the 20th century.

Effect of temperature and chain length on the viscosity and surface tension of binary systems of N,N-dimethylformamide with 1-octanol, 1-nonanol and 1-decanol

International Nuclear Information System (INIS)

Mohammad, Abubaker A.; Alkhaldi, Khaled H.A.E.; AlTuwaim, Mohammad S.; Al-Jimaz, Adel S.

2014-01-01

Highlights: • Effect of temperature and chain length on η and σ of DMF + 1-alkanol binary systems. • Viscosity and surface tension were obtained. • Δη, Δσ and G ∗E were calculated using the experimental data. • H σ and S σ were determined using the surface tension data. • Semi-empirical relations were used to estimate the viscosity of liquid mixtures. - Abstract: Viscosity and surface tension of binary systems of N,N-dimethylformamide DMF with higher 1-alkanols (C 8 –C 10 ) were measured at atmospheric pressure and four different temperatures over the entire range of mole fraction. The experimental measurements were used to calculate the deviations in viscosity and surface tension. Furthermore, the excess Gibbs free energy of activation, surface enthalpy and surface entropy of the (DMF + 1-alkanols) binary mixtures were determined. In addition, the deviation and excess properties were fitted to the method of Redlich–Kister (R–K) polynomial. Viscosity data of the binary systems were correlated with three different expressions (Grunberg and Nissan, the three-body, and four-body McAllister). The effects of the chain length of the higher 1-alkanols and temperature were investigated

Semi-empirical correlation for binary interaction parameters of the Peng–Robinson equation of state with the van der Waals mixing rules for the prediction of high-pressure vapor–liquid equilibrium

Directory of Open Access Journals (Sweden)

Seif-Eddeen K. Fateen

2013-03-01

Full Text Available Peng–Robinson equation of state is widely used with the classical van der Waals mixing rules to predict vapor liquid equilibria for systems containing hydrocarbons and related compounds. This model requires good values of the binary interaction parameter kij. In this work, we developed a semi-empirical correlation for kij partly based on the Huron–Vidal mixing rules. We obtained values for the adjustable parameters of the developed formula for over 60 binary systems and over 10 categories of components. The predictions of the new equation system were slightly better than the constant-kij model in most cases, except for 10 systems whose predictions were considerably improved with the new correlation.

Pairing effects in rotating nuclei: a semi classical approach

International Nuclear Information System (INIS)

Durand, M.

1985-10-01

The semi-classical phase-space distribution ρ(r,p) is calculated for rotating superfluid nuclei, taking into account the reaction of the pairing field to the rotational motion. Moments of inertia and current distributions calculated by means of this distribution pass continuously from a rigid to an irrotational behaviour

Spread-out Bragg peak and monitor units calculation with the Monte Carlo Code MCNPX

International Nuclear Information System (INIS)

Herault, J.; Iborra, N.; Serrano, B.; Chauvel, P.

2007-01-01

The aim of this work was to study the dosimetric potential of the Monte Carlo code MCNPX applied to the protontherapy field. For series of clinical configurations a comparison between simulated and experimental data was carried out, using the proton beam line of the MEDICYC isochronous cyclotron installed in the Centre Antoine Lacassagne in Nice. The dosimetric quantities tested were depth-dose distributions, output factors, and monitor units. For each parameter, the simulation reproduced accurately the experiment, which attests the quality of the choices made both in the geometrical description and in the physics parameters for beam definition. These encouraging results enable us today to consider a simplification of quality control measurements in the future. Monitor Units calculation is planned to be carried out with preestablished Monte Carlo simulation data. The measurement, which was until now our main patient dose calibration system, will be progressively replaced by computation based on the MCNPX code. This determination of Monitor Units will be controlled by an independent semi-empirical calculation

An Empirical Investigation of Strategic Planning in QS Practices