Theoretical Semi-Empirical AM1 studies of Schiff Bases
International Nuclear Information System (INIS)
Arora, K.; Burman, K.
2005-01-01
The present communication reports the theoretical semi-empirical studies of schiff bases of 2-amino pyridine along with their comparison with their parent compounds. Theoretical studies reveal that it is the azomethine group, in the schiff bases under study, that acts as site for coordination to metals as it is reported by many coordination chemists. (author)
International Nuclear Information System (INIS)
Alpaslan, Y. B.; Agar, E.; Ersahin, F.; Iskeleli, N. O.; Oeztekin, E.
2010-01-01
The molecular and crystal structure of the title compound, C 1 3H 1 7N 3 O 4 , has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the triclinic, space group P-1 with unit cell dimensions a=5.3520(4), b=10.9011(8), c=12.4537(9)A 0 , Mr=279.30, V=675.91(9)A 03 , Z=2, R1=0.037 and wR 2 =0.097. The molecule adopts a zwitterionic form, stabilized by an intramolecular N + -H 2 O- type ionic weak hydrogen bond. The molecule pack via intermolecular N-H 2 O hydrogen bonds which, together with an intramolecular N + -H 2 O- bond. Calculational studies were performed by using AM1, PM3, semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Atomic charge distribution have been obtained from DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(C2-C1-C7-N1), which is varied from -180 0 degree to +180 0 degree in every 10 via PM3 semi-empirical method.
Semi-empirical calculations for the ranges of fast ions in silicon
Belkova, Yu. A.; Teplova, Ya. A.
2018-04-01
A semi-empirical method is proposed to calculate the ion ranges in energy region E = 0.025-10 MeV/nucleon. The dependence of ion ranges on the projectile nuclear charge, mass and velocity is analysed. The calculations presented for ranges of ions with nuclear charges Z = 2-10 in silicon are compared with SRIM results and experimental data.
Semi-empirical calculations on the structure of the uronium ion
Harkema, Sybolt
1972-01-01
Semi-empirical calculations (CNDO/2) on the structure of the uronium ion are presented. Assuming a planar ion with fixed bond lengths, the bond angles involving the heavy atoms can be calculated with fair accuracy. Changes in bond length and angles, which occur upon protonation of the urea molecule,
International Nuclear Information System (INIS)
Alpaslan, G.; Agar, E.; Ersahin, F.; Isik, S.; Erdoenmez, A.
2010-01-01
The molecular and crystal structure of the title compound, C 1 7H 2 0N 2 O 3 S, has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the monoclinic, space group P2 1 /n with unit cell dimensions a=11.4472(6), b=11.1176(4), c=13.4873(7)A 0 , M r =332.41, V=1639.36(13)A 03 , Z=4, R 1 =0.034 and wR 2 =0.097. The molecule adopts a zwitterionic form, stabilized by an intramolecular N + -H 2 O - type ionic weak hydrogen bond. The molecule pack via intermolecular N-H 2 O hydrogen bonds which, together with an intramolecular N + -H 2 O - bond, form an S(6)R 2 4 (4)S(6) motif. Calculational studies were performed by using AM1, PM3 semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Atomic charge distribution have been obtained from AM1, PM3 and DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(N1-C9-C10-N2), which is varied from -180 degrees to +180 degrees in every 10 via PM3 semi-empirical method.
Comparison of a semi-empirical method with some model codes for gamma-ray spectrum calculation
Energy Technology Data Exchange (ETDEWEB)
Sheng, Fan; Zhixiang, Zhao [Chinese Nuclear Data Center, Beijing, BJ (China)
1996-06-01
Gamma-ray spectra calculated by a semi-empirical method are compared with those calculated by the model codes such as GNASH, TNG, UNF and NDCP-1. The results of the calculations are discussed. (2 tabs., 3 figs.).
Energy Technology Data Exchange (ETDEWEB)
Kang, M. Y.; Kim, J. H.; Choi, H. D.; Sun, G. M. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)
2014-10-15
To calculate the full energy (FE) absorption peak efficiency for arbitrary volume sample, we developed and verified the Effective Solid Angle (ESA) Code. The procedure for semi-empirical determination of the FE efficiency for the arbitrary volume sources and the calculation principles and processes about ESA code is referred to, and the code was validated with a HPGe detector (relative efficiency 32%, n-type) in previous studies. In this study, we use different type and efficiency of HPGe detectors, in order to verify the performance of the ESA code for the various detectors. We calculated the efficiency curve of voluminous source and compared with experimental data. We will carry out additional validation by measurement of various medium, volume and shape of CRM volume sources with detector of different efficiency and type. And we will reflect the effect of the dead layer of p-type HPGe detector and coincidence summing correction technique in near future.
A semi-empirical approach to calculate gamma activities in environmental samples
International Nuclear Information System (INIS)
Palacios, D.; Barros, H.; Alfonso, J.; Perez, K.; Trujillo, M.; Losada, M.
2006-01-01
We propose a semi-empirical method to calculate radionuclide concentrations in environmental samples without the use of reference material and avoiding the typical complexity of Monte-Carlo codes. The calculation of total efficiencies was carried out from a relative efficiency curve (obtained from the gamma spectra data), and the geometric (simulated by Monte-Carlo), absorption, sample and intrinsic efficiencies at energies between 130 and 3000 keV. The absorption and sample efficiencies were determined from the mass absorption coefficients, obtained by the web program XCOM. Deviations between computed results and measured efficiencies for the RGTh-1 reference material are mostly within 10%. Radionuclide activities in marine sediment samples calculated by the proposed method and by the experimental relative method were in satisfactory agreement. The developed method can be used for routine environmental monitoring when efficiency uncertainties of 10% can be sufficient.(Author)
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.
Semi-empirical model for the calculation of flow friction factors in wire-wrapped rod bundles
International Nuclear Information System (INIS)
Carajilescov, P.; Fernandez y Fernandez, E.
1981-08-01
LMFBR fuel elements consist of wire-wrapped rod bundles, with triangular array, with the fluid flowing parallel to the rods. A semi-empirical model is developed in order to obtain the average bundle friction factor, as well as the friction factor for each subchannel. The model also calculates the flow distribution factors. The results are compared to experimental data for geometrical parameters in the range: P(div)D = 1.063 - 1.417, H(div)D = 4 - 50, and are considered satisfactory. (Author) [pt
Directory of Open Access Journals (Sweden)
A. Mashentseva
2013-05-01
Full Text Available One of the most urgent and extremely social problems in environmental safeties area in Kazakhstan is providing the population of all regions of the country with quality drinking water. Development of filter elements based on nuclear track-etch membranes may be considered as one of best solutions this problem. The values of bulk etch rate and activation energy were calculated in view the effect of temperature, alkaline solution concentration as well as stirring effect. The semi-empirical equation of the bulk etch rate for PET track membranes was calculated. As a result of theoretical and experimental studies a semi-empirical equation of the bulk etch rate VB=3.4∙1012∙C2.07∙exp(-0.825/kT for 12 microns PET film, irradiated by ions 84Kr15+ (energy of 1.75 MeV/nucleon at the heavy ion accelerator DC-60 in Astana branch of the INP NNC RK, was obtained.
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)
International Nuclear Information System (INIS)
Kim, Jiwoong
2015-01-01
In theoretical calculations, expressing the random distribution of atoms in a certain crystal structure is still challenging. The special quasi-random structure (SQS) model is effective for depicting such random distributions. The SQS model has not been applied to semi-empirical thermodynamic calculations; however, Debye–Grüneisen theory (DGT), a semi-empirical method, was used here for that purpose. The model reliability was obtained by comparing supercell models of various sizes. The results for chemical bonds, pair correlation, and elastic properties demonstrated the reliability of the SQS models. Thermodynamic calculations using density functional perturbation theory (DFPT) and DGT assessed the applicability of the SQS models. DGT and DFPT led to similar variations of the mixing and formation energies. This study provides guidelines for theoretical assessments to obtain the reliable SQS models and to calculate the thermodynamic properties of numerous materials with a random atomic distribution. - Highlights: • Various material properties are used to examine reliability of special quasi-random structures. • SQS models are applied to thermodynamic calculations by semi-empirical methods. • Basic calculation guidelines for materials with random atomic distribution are given.
Martins, Marcos A. P.; Moreira, Dayse N.; Frizzo, Clarissa P.; Campos, Patrick T.; Longhi, Kelvis; Marzari, Mara R. B.; Zanatta, Nilo; Bonacorso, Helio G.
2010-04-01
The structure of three 1-cyanoacetyl-3-alkyl[aryl]-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1 H-pyrazoles ( 1- 3) has been determined by X-ray diffractometry. The 4,5-dihydro-1 H-pyrazole rings were obtained as almost planar structures showing RMS deviation at a range of 0.0196-0.0736 Å. The data demonstrate that the molecular packing is dependent on the substituent present in each molecule. In addition, a computational investigation using semi-empirical AM1 and RM1 methods was performed in order to investigate the correlation between experimental and calculated geometrical parameters. The data obtained suggest that the structural data furnished by the AM1 method is in better agreement with those experimentally determined for the above compounds. An analysis of the π-electron delocalization by HOMA calculations indicate that there is a hyperconjugation effect in the imine group toward to phenyl group at ring 3-position of compound 2, and that this resonance effect decrease in compounds 1 and 3. In addition, it was showed that bond N(1) and C(6) do not have an amide character. Thus, the O(6)-C(6)-N(1)-N(2)-C(3) fragment is not completely delocalized mainly due to the low π-electron delocalization in N(1)-N(2) bond for all compounds.
National Research Council Canada - National Science Library
Morrill, Jason
2004-01-01
A designer Quantitative Structure-Property Relationsbip (QSPR) based upon molecular properties calculated using the AM1 semi-empirical quantum mechanical metbod was developed to predict the glass transition temperature (Tg...
Chaves, Otávio A.; Jesus, Catarina S. H.; Cruz, Pedro F.; Sant'Anna, Carlos M. R.; Brito, Rui M. M.; Serpa, Carlos
2016-12-01
Serum albumins present reversible pH dependent conformational transitions. A sudden laser induced pH-jump is a methodology that can provide new insights on localized protein (un)folding processes that occur within the nanosecond to microsecond time scale. To generate the fast pH jump needed to fast-trigger a protein conformational event, a photo-triggered acid generator as o-nitrobenzaldehyde (o-NBA) can be conveniently used. In order to detect potential specific or nonspecific interactions between o-NBA and BSA, we have performed ligand-binding studies using fluorescence spectroscopy, saturation transfer difference (STD) NMR, molecular docking and semi-empirical calculations. Fluorescence quenching indicates the formation of a non-fluorescent complex in the ground-state between the fluorophore and the quencher, but o-NBA does not bind much effectively to the protein (Ka 4.34 × 103 M- 1) and thus can be considered a relatively weak binder. The corresponding thermodynamic parameters: ΔG°, ΔS° and ΔH° showed that the binding process is spontaneous and entropy driven. Results of 1H STD-NMR confirm that the photo-acid and BSA interact, and the relative intensities of the signals in the STD spectra show that all o-NBA protons are equally involved in the binding process, which should correspond to a nonspecific interaction. Molecular docking and semi-empirical calculations suggest that the o-NBA binds preferentially to the Trp-212-containing site of BSA (FA7), interacting via hydrogen bonds with Arg-217 and Tyr-149 residues.
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
Prediction of Physicochemical Properties of Organic Molecules Using Semi-Empirical Methods
International Nuclear Information System (INIS)
Kim, Chan Kyung; Kim, Chang Kon; Kim, Miri; Lee, Hai Whang; Cho, Soo Gyeong
2013-01-01
Prediction of physicochemical properties of organic molecules is an important process in chemistry and chemical engineering. The MSEP approach developed in our lab calculates the molecular surface electrostatic potential (ESP) on van der Waals (vdW) surfaces of molecules. This approach includes geometry optimization and frequency calculation using hybrid density functional theory, B3LYP, at the 6-31G(d) basis set to find minima on the potential energy surface, and is known to give satisfactory QSPR results for various properties of organic molecules. However, this MSEP method is not applicable to screen large database because geometry optimization and frequency calculation require considerable computing time. To develop a fast but yet reliable approach, we have re-examined our previous work on organic molecules using two semi-empirical methods, AM1 and PM3. This new approach can be an efficient protocol in designing new molecules with improved properties
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.
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.)
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)
Semi-empirical proton binding constants for natural organic matter
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 atom-atom interaction models and X-ray crystallography
International Nuclear Information System (INIS)
Braam, A.W.M.
1981-01-01
Several aspects of semi-empirical energy calculations in crystallography are considered. Solid modifications of ethane have been studied using energy calculations and a fast summation technique has been evaluated. The structure of tetramethylpyrazine has been determined at room temperature and at 100K and accurate structure factors have been derived from measured Bragg intensities. Finally electrostatic properties have been deduced from X-ray structure factors. (C.F.)
A comparative study of semi-empirical interionic potentials for alkali halides - II
International Nuclear Information System (INIS)
Khwaja, F.A.; Naqvi, S.H.
1985-08-01
A comprehensive study of some semi-empirical interionic potentials is carried out through the calculation of the cohesive energy, relative stability and pressure induced solid-solid phase transformations in alkali halides. The theoretical values of these properties of the alkali halides are obtained using a new set of van der Waals coefficients and zero-point energy in the expression for interionic potential. From the comparison of the present calculations with some previous sophisticated ab-initio quantum-mechanical calculations and other semi-empirical approaches, it is concluded that the present calculations in the simplest central pairwise interaction description with the new values of the van der Waals coefficients and zero-point energy are in better agreement with the experimental data than the previous calculations. It is also concluded that in some cases the better choice of the interionic potential alone in the simplest semi-empirical picture of interaction gives an agreement of the theoretical predictions with the experimental data much superior to the ab-initio quantum mechanical approaches. (author)
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
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.
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
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.
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
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)
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.
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)
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.
The performance of selected semi-empirical and DFT methods in studying C60 fullerene derivatives
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)
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
Holocene sea level, a semi-empirical contemplation
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
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.)
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.
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.
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)
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)
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 U_{3}Si_{2} and U_{3}Si_{5} 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 U_{3}Si_{2} and U3Si_{5}
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
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
The performance of selected semi-empirical and DFT methods in studying C₆₀ fullerene derivatives.
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.
Optical absorption spectra and g factor of MgO: Mn2+explored by ab initio and semi empirical methods
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.
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.
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.
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 ...
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)
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 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 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
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
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.
Semi-empirical model for prediction of unsteady forces on an airfoil with application to flutter
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.
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...
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)
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
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.
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.
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
Aircraft directional stability and vertical tail design: A review of semi-empirical methods
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
Semi-empirical fragmentation model of meteoroid motion and radiation during atmospheric penetration
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.
Semi-empirical quantum evaluation of peptide - MHC class II binding
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.
Semi-empirical master curve concept describing the rate capability of lithium insertion electrodes
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.
Electron momentum density and Compton profile by a semi-empirical approach
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.
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)
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)
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...
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.
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.
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)
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.
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)
The effect of electrodes on 11 acene molecular spin valve: Semi-empirical study
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.
a Semi-Empirical Topographic Correction Model for Multi-Source Satellite Images
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.
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.
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 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)
A Semi-empirical Model of the Stratosphere in the Climate System
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.
Comparison of physical and semi-empirical hydraulic models for flood inundation mapping
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.
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.
International Nuclear Information System (INIS)
Nekab, M.; Kahoul, A.
2006-01-01
We present in this contribution, semi-empirical production cross sections of the main X-ray lines Lα, Lβ and Lγ for elements from Sn to U and for protons with energies varying from 0.5 to 3.0 MeV. The theoretical X-ray production cross sections are firstly calculated from the theoretical ionization cross sections of the Li (i = 1, 2, 3) subshell within the ECPSSR theory. The semi-empirical Lα, Lβ and Lγ cross sections are then deduced by fitting the available experimental data normalized to their corresponding theoretical values and give the better representation of the experimental data in some cases. On the other hand, the experimental data are directly fitted to deduce the empirical L X-ray production cross sections. A comparison is made between the semi-empirical cross sections, the empirical cross sections reported in this work and the empirical ones reported by Reis and Jesus [M.A. Reis, A.P. Jesus, Atom. Data Nucl. Data Tables 63 (1996) 1] and those of Strivay and Weber [Strivay, G. Weber, Nucl. Instr. and Meth. B 190 (2002) 112
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....
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.
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 ...
Soil Moisture Estimate under Forest using a Semi-empirical Model at P-Band
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
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
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.
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)
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.
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
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.
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.
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...
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.
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.
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.
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.)
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.
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.
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
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.
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.
Kreyling, Daniel; Wohltmann, Ingo; Lehmann, Ralph; Rex, Markus
2015-01-01
The SWIFT model is a fast yet accurate chemistry scheme for calculating the chemistry of stratospheric ozone. It is mainly intended for use in Global Climate Models (GCMs), Chemistry Climate Models (CCMs) and Earth System Models (ESMs). For computing time reasons these models often do not employ full stratospheric chem- istry modules, but use prescribed ozone instead. This can lead to insufficient representation between stratosphere and troposphere. The SWIFT stratospheric ozone chem...
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...
International Nuclear Information System (INIS)
Takacs, S.; Hermanne, A.
2001-01-01
in the measured activity for a certain isotope. On the basis of experiences we gathered a semi-empirical model was set up to establish the eps*beta(E) detector efficiency function to measure pure beta activity in sealed waste packages through Bremsstrahlung radiation. The model is based on the following criteria: Only one type of β - -emitter isotope is allowed in one waste package; Uniform activity distribution is supposed inside the waste drum; Constant waste matrix composition is assumed for each waste drum; Each component of the matrix material is supposed to be evenly distributed over the whole volume of the waste drum
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.
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.
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.
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
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M. SHAKERI
2011-06-01
Full Text Available In this study, a single polymer electrolyte membrane fuel cell (PEMFC in H2/ /O2 form with an effective dimension of 5 cm5 cm as well as a single direct methanol fuel cell (DMFC with a dimension of 10 cm10 cm were fabricated. In an existing test station, the voltage-current density performances of the fabricated PEMFC and DMFC were examined under various operating conditions. As expected, DMFC showed a lower electrical performance which can be attributed to the slower methanol oxidation rate in comparison to the hydrogen oxidation. The results obtained from the cell operation indicated that the temperature has a great effect on the cell performance. At 60 C, the best power output was obtained for PEMFC. There was a drop in the cell voltage beyond 60 C, which can be attributed to the reduction of water content inside the membrane. For DMFC, the maximum power output resulted at 64 C. Increasing oxygen stoichiometry and total cell pressure had a marginal effect on the cell performance. The results also revealed that the cell performance improved by increasing pressure differences between the anode and cathode. A unified semi-empirical thermodynamic based model was developed to describe the cell voltage as a function of current density for both kinds of fuel cells. The model equation parameters were obtained through a nonlinear fit to the experimental data. There was a good agreement between the experimental data and the model predicted cell performance for both types of fuel cells.
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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)
A simple semi-empirical approach to model thickness of ash-deposits for different eruption scenarios
Directory of Open Access Journals (Sweden)
A. O. González-Mellado
2010-11-01
Full Text Available The impact of ash-fall on people, buildings, crops, water resources, and infrastructure depends on several factors such as the thickness of the deposits, grain size distribution and others. Preparedness against tephra falls over large regions around an active volcano requires an understanding of all processes controlling those factors, and a working model capable of predicting at least some of them. However, the complexity of tephra dispersion and sedimentation makes the search of an integral solution an almost unapproachable problem in the absence of highly efficient computing facilities due to the large number of equations and unknown parameters that control the process. An alternative attempt is made here to address the problem of modeling the thickness of ash deposits as a primary impact factor that can be easily communicated to the public and decision-makers. We develop a semi-empirical inversion model to estimate the thickness of non-compacted deposits produced by an explosive eruption around a volcano in the distance range 4–150 km from the eruptive source.
The model was elaborated from the analysis of the geometric distribution of deposit thickness of 14 world-wide well-documented eruptions. The model was initially developed to depict deposits of potential eruptions of Popocatépetl and Colima volcanoes in México, but it can be applied to any volcano. It has been designed to provide planners and Civil Protection authorities of an accurate perception of the ash-fall deposit thickness that may be expected for different eruption scenarios. The model needs to be fed with a few easy-to-obtain parameters, namely, height of the eruptive column, duration of the explosive phase, and wind speed and direction, and its simplicity allows it to run in any platform, including a personal computers and even a notebook. The results may be represented as tables, two dimensional thickness-distance plots, or isopach maps using any available
International Nuclear Information System (INIS)
Amouroux, Charlotte
2014-01-01
The study of fission yields has a major impact on the characterization and understanding of the fission process and is mandatory for reactor applications. While the yields are known for the major actinides (U-235, Pu-239) in the thermal neutron-induced fission, only few measurements were performed on Am-242. Moreover, the two main data libraries do not agree among each other on the light peak. Am-241 and Am-242 are nuclei of interest for the MOX-fuel reactors and for the reduction of nuclear waste radiotoxicity using transmutation reactions. Thus, a campaign of precise measurement of the fission mass yields from the reaction Am-241(2n,f) was performed at the Lohengrin mass spectrometer (ILL, France) for both the light and the heavy peak. Forty-one masses were measured. Moreover, the measurement of the isotopic fission yields on the heavy peak by gamma-ray spectrometry led to the extraction of 20 independent isotopic yields. Our measurement was also meant to determine whether there is a difference in fission yields between the Am-242 isomeric state and its ground state as it exists in fission cross sections. The experimental method used to answer this question is based on the measurement a set of fission mass yields as a function of the ratio of Am-242gs to Am-242m fission rate. Results show that the mass yields are independent of the fission rate ratio. A future experimental campaign is proposed to observe a possible influence on the isomeric yields. The theoretical models are nowadays unable to predict the fission yields with enough accuracy and therefore we have to rely on experimental data and phenomenological models. The accuracy of the predictions of the semi empirical GEF fission model predictions makes it a useful tool for evaluation. This thesis also presents the physical content and part of the development of this model. Validation of the kinetic energy distributions, isomeric yields and fission yields predictions was performed. The extension of the GEF
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
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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
29Si NMR Chemical Shift Calculation for Silicate Species by Gaussian Software
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).
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.
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.
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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 LD_{50} 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.
International Nuclear Information System (INIS)
Tagoe, S.N.A.; Nani, E.K.; Yarney, J.; Edusa, C.; Quayson-Sackey, K.; Nyamadi, K.M.; Sasu, E.
2012-01-01
For teletherapy treatment time calculations, midline block fields are resolved into two fields, but neglecting scattering from other fields, the effective equivalent square field size of the midline block is assumed to the resultant field. Such approach is underestimation, and may be detrimental in achieving the recommended uncertainty of ± 5 % for patient's radiation dose delivery. By comparison, the deviations of effective equivalent square field sizes by calculations and experiments were within 13.2 % for cobalt 60 beams of GWGP80 cobalt 60 teletherapy. Therefore, a modified method incorporating the scatter contributions was adopted to estimate the effective equivalent square field size for midline block field. The measured outputs of radiation beams with the block were compared with outputs of square fields without the blocks (only the block tray) at depths of 5 and 10 cm for the teletherapy machine employing isocentric technique, and the accuracy was within ± 3 % for the cobalt 60 beams. (au)
International Nuclear Information System (INIS)
Abd EL Kareem, M.S.M.
2013-01-01
A mass spectrometer of the type QMS (SSQ710) is used to record the electron ionization mass spectra of some 6-fluoroquinolones molecules, namely: Norfloxacin, Pefloxacin, Ciprofloxacin and Levofloxacin.While the chemical ionization mass spectra of these compounds are recorded using Thermo Finnigan TRACE DSQ GC/MS system.In EI mass spectra, the relative intensities for the molecular ions [M] +. of the studied compounds and the prominent fragment ions are reported and discussed. Furthermore, fragmentation patterns for the four compounds have been suggested and discussed and the most important fragmentation processes such as [M-CO 2 ] +. , [M-C 2 H 4 N] + and [M-CO 2 -C 2 H 4 N] + are investigated.On the other hand, the chemical ionization (CI) mass spectra of the compounds have been recorded using methane as the reagent gas. These spectra are discussed in terms of the structure of the compounds, with particular reference to their conventional electron ionization mass spectra. The protonated molecules [M + H] + are more relatively intense than [M] +. ions in the recorded EI mass spectra indicating higher stability in the case of [M + H] + .Also, fragmentation patterns for the four compounds have been suggested and discussed (using chemical ionization technique) and the most important fragmentation processes such as [MH-CO 2 ] +. , [MH-C 2 H 4 N] + and [MH-H 2 O] + are investigated.
Scintillator quenching effects observed in the AMS-1 TOF data
Esquivel, O.; Reyes, T.; Menchaca-Rocha, A.
2001-05-01
An analytical expression for the light output response of plastic scintillators as a function of the energy and the z identity of the incident ion is proposed. The effect of the δ rays is considered in the calculation of the scintillation efficiency. .
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
Held, Christian; Liewald, Mathias; Schleich, Ralf; Sindel, Manfred
2010-06-01
The use of lightweight materials offers substantial strength and weight advantages in car body design. Unfortunately such kinds of sheet material are more susceptible to wrinkling, spring back and fracture during press shop operations. For characterization of capability of sheet material dedicated to deep drawing processes in the automotive industry, mainly Forming Limit Diagrams (FLD) are used. However, new investigations at the Institute for Metal Forming Technology have shown that High Strength Steel Sheet Material and Aluminum Alloys show increased formability in case of bending loads are superposed to stretching loads. Likewise, by superposing shearing on in plane uniaxial or biaxial tension formability changes because of materials crystallographic texture. Such mixed stress and strain conditions including bending and shearing effects can occur in deep-drawing processes of complex car body parts as well as subsequent forming operations like flanging. But changes in formability cannot be described by using the conventional FLC. Hence, for purpose of improvement of failure prediction in numerical simulation codes significant failure criteria for these strain conditions are missing. Considering such aspects in defining suitable failure criteria which is easy to implement into FEA a new semi-empirical model has been developed considering the effect of bending and shearing in sheet metals formability. This failure criterion consists of the combination of the so called cFLC (combined Forming Limit Curve), which considers superposed bending load conditions and the SFLC (Shear Forming Limit Curve), which again includes the effect of shearing on sheet metal's formability.
International Nuclear Information System (INIS)
Held, Christian; Liewald, Mathias; Schleich, Ralf; Sindel, Manfred
2010-01-01
The use of lightweight materials offers substantial strength and weight advantages in car body design. Unfortunately such kinds of sheet material are more susceptible to wrinkling, spring back and fracture during press shop operations. For characterization of capability of sheet material dedicated to deep drawing processes in the automotive industry, mainly Forming Limit Diagrams (FLD) are used. However, new investigations at the Institute for Metal Forming Technology have shown that High Strength Steel Sheet Material and Aluminum Alloys show increased formability in case of bending loads are superposed to stretching loads. Likewise, by superposing shearing on in plane uniaxial or biaxial tension formability changes because of materials crystallographic texture. Such mixed stress and strain conditions including bending and shearing effects can occur in deep-drawing processes of complex car body parts as well as subsequent forming operations like flanging. But changes in formability cannot be described by using the conventional FLC. Hence, for purpose of improvement of failure prediction in numerical simulation codes significant failure criteria for these strain conditions are missing. Considering such aspects in defining suitable failure criteria which is easy to implement into FEA a new semi-empirical model has been developed considering the effect of bending and shearing in sheet metals formability. This failure criterion consists of the combination of the so called cFLC (combined Forming Limit Curve), which considers superposed bending load conditions and the SFLC (Shear Forming Limit Curve), which again includes the effect of shearing on sheet metal's formability.
Energy Technology Data Exchange (ETDEWEB)
Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Boykin, Timothy [Department of Electrical and Computer Engineering, University of Alabama, Huntsville, Alabama (United States)
2014-03-28
Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.
International Nuclear Information System (INIS)
Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Klimeck, Gerhard; Boykin, Timothy
2014-01-01
Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales
Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard
2014-03-01
Semi-empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper, an environment-aware and transferable TB model suitable for electronic structure and transport simulations in technologically relevant metals, metallic alloys, metal nanostructures, and metallic interface systems are described. Part I of this paper describes the development and validation of the new TB model. The new model incorporates intra-atomic diagonal and off-diagonal elements for implicit self-consistency and greater transferability across bonding environments. The dependence of the on-site energies on strain has been obtained by appealing to the Moments Theorem that links closed electron paths in the system to energy moments of angular momentum resolved local density of states obtained ab initio. The model matches self-consistent density functional theory electronic structure results for bulk face centered cubic metals with and without strain, metallic alloys, metallic interfaces, and metallic nanostructures with high accuracy and can be used in predictive electronic structure and transport problems in metallic systems at realistically extended length scales.
Energy Technology Data Exchange (ETDEWEB)
Fontenla, J. M. [NorthWest Research Associates, Boulder, CO 80301 (United States); Linsky, Jeffrey L. [JILA, University of Colorado and NIST, Boulder, CO 80309-0440 (United States); Witbrod, Jesse [University of Colorado Boulder, CO 80309 (United States); France, Kevin [LASP, University of Colorado Boulder, CO 80309-0600 (United States); Buccino, A.; Mauas, Pablo; Vieytes, Mariela [Instituto de Astronomía y Física del Espacio (CONICET-UBA), C.C. 67, Sucursal 28, C1428EHA, Buenos Aires (Argentina); Walkowicz, Lucianne M., E-mail: johnf@digidyna.com, E-mail: jlinsky@jila.colorado.edu, E-mail: jesse.witbrod@colorado.edu, E-mail: kevin.france@lasp.colorado.edu, E-mail: abuccino@iafe.uba.ar, E-mail: pablo@iafe.uba.ar, E-mail: mariela@iafe.uba.ar, E-mail: LWalkowicz@adlerplanetarium.org [The Adler Planetarium, Chicago, IL 60605 (United States)
2016-10-20
Stellar radiation from X-rays to the visible provides the energy that controls the photochemistry and mass loss from exoplanet atmospheres. The important extreme ultraviolet (EUV) region (10–91.2 nm) is inaccessible and should be computed from a reliable stellar model. It is essential to understand the formation regions and physical processes responsible for the various stellar emission features to predict how the spectral energy distribution varies with age and activity levels. We compute a state-of-the-art semi-empirical atmospheric model and the emergent high-resolution synthetic spectrum of the moderately active M2 V star GJ 832 as the first of a series of models for stars with different activity levels. We construct a one-dimensional simple model for the physical structure of the star’s chromosphere, chromosphere-corona transition region, and corona using non-LTE radiative transfer techniques and many molecular lines. The synthesized spectrum for this model fits the continuum and lines across the UV-to-optical spectrum. Particular emphasis is given to the emission lines at wavelengths that are shorter than 300 nm observed with the Hubble Space Telescope , which have important effects on the photochemistry of the exoplanet atmospheres. The FUV line ratios indicate that the transition region of GJ 832 is more biased to hotter material than that of the quiet Sun. The excellent agreement of our computed EUV luminosity with that obtained by two other techniques indicates that our model predicts reliable EUV emission from GJ 832. We find that the unobserved EUV flux of GJ 832, which heats the outer atmospheres of exoplanets and drives their mass loss, is comparable to the active Sun.
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)
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.
Discovery of rare protein-coding genes in model methylotroph Methylobacterium extorquens AM1.
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.
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)
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.
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
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)
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.
Toyama, H; Anthony, C; Lidstrom, M E
1998-09-01
Methylobacterium extorquens AM1 is a pink-pigmented facultative methylotroph which is widely used for analyzing pathways of C1 metabolism with biochemical and molecular biological techniques. To facilitate this approach, we have applied a new method to construct insertion or disruption mutants with drug resistance genes by electroporation. By using this method, mutants were obtained in four genes present in the mxa methylotrophy gene cluster for which the functions were unknown, mxaR, mxaS, mxaC and mxaD. These mutants were unable to grow on methanol except the mutant of mxaD, which showed reduced growth on methanol.
Co-Consumption of Methanol and Succinate by Methylobacterium extorquens AM1
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
XoxF Is Required for Expression of Methanol Dehydrogenase in Methylobacterium extorquens AM1 ▿
Skovran, Elizabeth; Palmer, Alexander D.; Rountree, Austin M.; Good, Nathan M.; Lidstrom, Mary E.
2011-01-01
In Gram-negative methylotrophic bacteria, the first step in methylotrophic growth is the oxidation of methanol to formaldehyde in the periplasm by methanol dehydrogenase. In most organisms studied to date, this enzyme consists of the MxaF and MxaI proteins, which make up the large and small subunits of this heterotetrameric enzyme. The Methylobacterium extorquens AM1 genome contains two homologs of MxaF, XoxF1 and XoxF2, which are ∼50% identical to MxaF and ∼90% identical to each other. It was previously reported that xoxF is not required for methanol growth in M. extorquens AM1, but here we show that when both xoxF homologs are absent, strains are unable to grow in methanol medium and lack methanol dehydrogenase activity. We demonstrate that these defects result from the loss of gene expression from the mxa promoter and suggest that XoxF is part of a complex regulatory cascade involving the 2-component systems MxcQE and MxbDM, which are required for the expression of the methanol dehydrogenase genes. PMID:21873495
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.
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.
Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard
2014-03-01
The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain.
International Nuclear Information System (INIS)
Hegde, Ganesh; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard
2014-01-01
The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain
Energy Technology Data Exchange (ETDEWEB)
Hegde, Ganesh, E-mail: ghegde@purdue.edu; Povolotskyi, Michael; Kubis, Tillmann; Charles, James; Klimeck, Gerhard, E-mail: gekco@purdue.edu [Network for Computational Nanotechnology (NCN), Department of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States)
2014-03-28
The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain.
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)
International Nuclear Information System (INIS)
Salaris, Maurizio; Serenelli, Aldo; Weiss, Achim; Miller Bertolami, Marcelo
2009-01-01
Using the most recent results about white dwarfs (WDs) in ten open clusters, we revisit semiempirical estimates of the initial-final mass relation (IFMR) in star clusters, with emphasis on the use of stellar evolution models. We discuss the influence of these models on each step of the derivation. One intention of our work is to use consistent sets of calculations both for the isochrones and the WD cooling tracks. The second one is to derive the range of systematic errors arising from stellar evolution theory. This is achieved by using different sources for the stellar models and by varying physical assumptions and input data. We find that systematic errors, including the determination of the cluster age, are dominating the initial mass values, while observational uncertainties influence the final mass primarily. After having determined the systematic errors, the initial-final mass relation allows us finally to draw conclusions about the physics of the stellar models, in particular about convective overshooting.
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
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
Yang, Lin; Zhang, Feng; Wang, Cai-Zhuang; Ho, Kai-Ming; Travesset, Alex
2018-04-01
We present an implementation of EAM and FS interatomic potentials, which are widely used in simulating metallic systems, in HOOMD-blue, a software designed to perform classical molecular dynamics simulations using GPU accelerations. We first discuss the details of our implementation and then report extensive benchmark tests. We demonstrate that single-precision floating point operations efficiently implemented on GPUs can produce sufficient accuracy when compared against double-precision codes, as demonstrated in test simulations of calculations of the glass-transition temperature of Cu64.5Zr35.5, and pair correlation function g (r) of liquid Ni3Al. Our code scales well with the size of the simulating system on NVIDIA Tesla M40 and P100 GPUs. Compared with another popular software LAMMPS running on 32 cores of AMD Opteron 6220 processors, the GPU/CPU performance ratio can reach as high as 4.6. The source code can be accessed through the HOOMD-blue web page for free by any interested user.
International Nuclear Information System (INIS)
Salmon, P.L.; Bondarenko, O.A.; Henshaw, D.L.
1999-01-01
The DOSE210 model is an internal dosimetric model for 210 Pb and 210 Po which is based on current ICRP generic models. It is constrained and validated by reference to up-to-date published biokinetic data for both nuclides. The model has been validated primarily in regard to the relation between levels of chronic lifetime intake and organ concentrations of 210 Pb and 210 Po. To this end some adjustments to current ICRP biokinetic parameters have been made. The most substantial changes have been made to bone surface biokinetics of 210 Pb and 210 Po to reflect recent experimental studies on the microdistribution and radioactive equilibrium of these nuclides in bone, as well as measurements in biopsied human red bone marrow. An important dosimetric prediction of DOSE210 is a substantially lower dose to skeletal tissues from internal 210 Pb and 210 Po than that predicted by the current ICRP model. The most significant dose component predicted from lifetime environmental exposure to 210 Pb and 210 Po is the alpha dose to liver and kidney in infancy. Recycling of historic intakes of 210 Pb in the adult, principally from bone, is calculated to account for 22% of 210 Pb present in the plasma. (author)
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
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
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.
Energy Technology Data Exchange (ETDEWEB)
Nascimento, E.O.; Oliveira, L.N., E-mail: lucas@ifg.edu.br [Instituto Federal de Educacao, Ciencia e Tecnologia de Goias (IFG), Goiania, GO (Brazil)
2014-11-01
Partial Differential Equations (PDE) can model natural phenomena, such as related to physics, chemistry and engineering. For these classes of equations, analytical solutions are difficult to be obtained, so a computational approach is indicted. In this context, the Finite Difference Method (FDM) can provide useful tools for the field of Medical Physics. In this study, is described the implementation of a computational mesh, in order to be used in determining the Diffusion Coefficient (DC) of the Fricke Xylenol Gel dosimeter (FXG). The initial and boundary conditions both referred by experimental factors are modelled in FDM, thus making a semi-empirical study in determining the DC. Together, the method of Reflection and Superposition (SRM) and the analysis of experimental data, served as first validation for the simulation. Such methodologies interface generated concordant results for a range of error of 3% in concentration lines for small times when compared to the analytical solution. The result for the DC was 0.43 mm{sup 2} /h. This value is in concordance with measures parameters range found in polymer gels dosimeters: 0.3-2.0 mm{sup 2} /h. Therefore, the application of computer simulation methodology supported by the FDM may be used in determining the diffusion coefficient in FXG dosimeter. (author)
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.
Directory of Open Access Journals (Sweden)
Senny Widyaningsih
2007-11-01
Full Text Available 4-N-carbamic acid-4’-dimetylpipodopylotoxin and its derivatives are compounds which are synthesized from etoposide (VP 16. These compounds are used as anticancer medicine because they inhibit DNA topoisomerase II enzyme. The enzyme participates in controlling breaking process of DNA double helix bounding in cancer cell. It makes cancer growing cease and dies because cell can not replicate. However, the compound insoluble in water, make a medicine resistant, inhibit metabolism system and poison. It needs to design a modification of new compounds from carbamic acid derivatives which have higher activity. Structure modification was done using Quantitative Structure Activity Relationship (QSAR which was a computational chemistry application in medicine design process. This research used semiempiris AM1 method to determine the best QSAR equation based on multilinear regression analysize, with log 1/IC50 as dependent variable and independent variables were atomic net charge of qN29, qC30, qO31, qO32, dipole moment, n-octanol-water coefficient partition (Log P, and polarity. The best QSAR equation in this research was : Log 1/IC50 = 4.871 + 12.738 qN29 + 33.183 qC30 + 28.015 qO31 – 3.6 x 10-2 polarity, with N = 13, r =0.907, SE = 0.13025, Fcount/Ftable = 1.901, PRESS = 0.1357. Based on the best QSAR equation, the prediction compounds were 1, 2, 3, 8, and 22 with each IC50 theoretical value were 0.032, 0.034, 0.036, and 0.098 µM.
Semi-empirical crack tip analysis
Chudnovsky, A.; Ben Ouezdon, M.
1988-01-01
Experimentally observed crack opening displacements are employed as the solution of the multiple crack interaction problem. Then the near and far fields are reconstructed analytically by means of the double layer potential technqiue. Evaluation of the effective stress intensity factor resulting from the interaction of the main crack and its surrounding crazes in addition to the remotely applied load is presented as an illustrative example. It is shown that crazing (as well as microcracking) may constitute an alternative mechanism to Dugdale-Berenblatt models responsible for the cancellation of the singularity at the crack tip.
Van Dien, Stephen J.; Marx, Christopher J.; O'Brien, Brooke N.; Lidstrom, Mary E.
2003-01-01
Genomic searches were used to reconstruct the putative carotenoid biosynthesis pathway in the pink-pigmented facultative methylotroph Methylobacterium extorquens AM1. Four genes for putative phytoene desaturases were identified. A colorless mutant was obtained by transposon mutagenesis, and the insertion was shown to be in one of the putative phytoene desaturase genes. Mutations in the other three did not affect color. The tetracycline marker was removed from the original transposon mutant, r...
Vu, Huong N; Subuyuj, Gabriel A; Vijayakumar, Srividhya; Good, Nathan M; Martinez-Gomez, N Cecilia; Skovran, Elizabeth
2016-04-01
Methylobacterium extorquens AM1 has two distinct types of methanol dehydrogenase (MeDH) enzymes that catalyze the oxidation of methanol to formaldehyde. MxaFI-MeDH requires pyrroloquinoline quinone (PQQ) and Ca in its active site, while XoxF-MeDH requires PQQ and lanthanides, such as Ce and La. Using MeDH mutant strains to conduct growth analysis and MeDH activity assays, we demonstrate that M. extorquens AM1 has at least one additional lanthanide-dependent methanol oxidation system contributing to methanol growth. Additionally, the abilities of different lanthanides to support growth were tested and strongly suggest that both XoxF and the unknown methanol oxidation system are able to use La, Ce, Pr, Nd, and, to some extent, Sm. Further, growth analysis using increasing La concentrations showed that maximum growth rate and yield were achieved at and above 1 μM La, while concentrations as low as 2.5 nM allowed growth at a reduced rate. Contrary to published data, we show that addition of exogenous lanthanides results in differential expression from the xox1 and mxa promoters, upregulating genes in the xox1 operon and repressing genes in the mxa operon. Using transcriptional reporter fusions, intermediate expression from both the mxa and xox1 promoters was detected when 50 to 100 nM La was added to the growth medium, suggesting that a condition may exist under which M. extorquens AM1 is able to utilize both enzymes simultaneously. Together, these results suggest that M. extorquens AM1 actively senses and responds to lanthanide availability, preferentially utilizing the lanthanide-dependent MeDHs when possible. The biological role of lanthanides is a nascent field of study with tremendous potential to impact many areas in biology. Our studies demonstrate that there is at least one additional lanthanide-dependent methanol oxidation system, distinct from the MxaFI and XoxF MeDHs, that may aid in classifying additional environmental organisms as methylotrophs. Further
Model calculations of the interaction of two parallel antiaromatic 4n π-electron systems
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
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.
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
Van Dien, Stephen J.; Marx, Christopher J.; O'Brien, Brooke N.; Lidstrom, Mary E.
2003-01-01
Genomic searches were used to reconstruct the putative carotenoid biosynthesis pathway in the pink-pigmented facultative methylotroph Methylobacterium extorquens AM1. Four genes for putative phytoene desaturases were identified. A colorless mutant was obtained by transposon mutagenesis, and the insertion was shown to be in one of the putative phytoene desaturase genes. Mutations in the other three did not affect color. The tetracycline marker was removed from the original transposon mutant, resulting in a pigment-free strain with wild-type growth properties useful as a tool for future experiments. PMID:14660416
Van Dien, Stephen J; Marx, Christopher J; O'Brien, Brooke N; Lidstrom, Mary E
2003-12-01
Genomic searches were used to reconstruct the putative carotenoid biosynthesis pathway in the pink-pigmented facultative methylotroph Methylobacterium extorquens AM1. Four genes for putative phytoene desaturases were identified. A colorless mutant was obtained by transposon mutagenesis, and the insertion was shown to be in one of the putative phytoene desaturase genes. Mutations in the other three did not affect color. The tetracycline marker was removed from the original transposon mutant, resulting in a pigment-free strain with wild-type growth properties useful as a tool for future experiments.
Energy Technology Data Exchange (ETDEWEB)
Steuer, S., E-mail: Susanne.Steuer@ensma.fr [Institut Pprime, CNRS – ENSMA – Université de Poitiers, UPR CNRS 3346, Department of Physics and Mechanics of Materials, ENSMA – Téléport 2, 1 avenue Clément Ader, BP 40109, 86961 Futuroscope Chasseneuil Cedex (France); Villechaise, P. [Institut Pprime, CNRS – ENSMA – Université de Poitiers, UPR CNRS 3346, Department of Physics and Mechanics of Materials, ENSMA – Téléport 2, 1 avenue Clément Ader, BP 40109, 86961 Futuroscope Chasseneuil Cedex (France); Pollock, T.M. [Materials Department, University of California Santa Barbara, Santa Barbara, CA 93106-5050 (United States); Cormier, J. [Institut Pprime, CNRS – ENSMA – Université de Poitiers, UPR CNRS 3346, Department of Physics and Mechanics of Materials, ENSMA – Téléport 2, 1 avenue Clément Ader, BP 40109, 86961 Futuroscope Chasseneuil Cedex (France)
2015-10-01
The influence of high thermal gradient processing on the creep and low cycle fatigue properties of the AM1 Ni-based single crystal superalloy has been studied. Isothermal creep (from 750 °C up to 1200 °C) and low cycle fatigue (750 °C and 950 °C) experiments were performed for AM1 alloy solidified with a conventional radiation cooled (Bridgman) and higher thermal gradient liquid-metal cooled (LMC) casting process to produce coarse and finer-scaled dendritic structures, respectively. There was no significant effect of the casting technique on creep properties, due to the very similar microstructures (γ′-size and γ-channel width) established after full heat treatment of both Bridgman and LMC samples. For low cycle fatigue properties, the benefit of the higher gradient LMC process was dependent on the testing temperature. At 750 °C, cracks primarily initiated at pores created by solidification shrinkage in both Bridgman and LMC samples. Samples produced by the LMC technique demonstrated fatigue lives up to 4 times longer, compared to the Bridgman samples, due to refined porosity. At 950 °C the low cycle fatigue properties of the LMC and conventionally solidified material were not distinguishable due to a shift of crack initiation sites from internal pores to oxidized surface layers or near-surface pores. The benefit of the LMC approach was, however, apparent in fatigue at 950 °C when testing in a vacuum environment. Based on these results, a crack initiation model based on the local slip activity close to casting defect is proposed.
Zhu, Wen-Liang; Cui, Jin-Yu; Cui, Lan-Yu; Liang, Wei-Fan; Yang, Song; Zhang, Chong; Xing, Xin-Hui
2016-03-01
Methylotrophic biosynthesis using methanol as a feedstock is a promising and attractive method to solve the over-dependence of the bioindustry on sugar feedstocks derived from grains that are used for food. In this study, we introduced and engineered the mevalonate pathway into Methylobacterium extorquens AM1 to achieve high mevalonate production from methanol, which could be a platform for terpenoid synthesis. We first constructed a natural operon (MVE) harboring the mvaS and mvaE genes from Enterococcus faecalis as well as an artificial operon (MVH) harboring the hmgcs1 gene from Blattella germanica and the tchmgr gene from Trypanosoma cruzi that encoded enzymes with the highest reported activities. We achieved mevalonate titers of 56 and 66 mg/L, respectively, in flask cultivation. Introduction of the phaA gene from Ralstonia eutropha into the operon MVH increased the mevalonate titer to 180 mg/L, 3.2-fold higher than that of the natural operon MVE. Further modification of the expression level of the phaA gene by regulating the strength of the ribosomal binding site resulted in an additional 20 % increase in mevalonate production to 215 mg/L. A fed-batch fermentation of the best-engineered strain yielded a mevalonate titer of 2.22 g/L, which was equivalent to an overall yield and productivity of 28.4 mg mevalonate/g methanol and 7.16 mg/L/h, respectively. The production of mevalonate from methanol, which is the initial, but critical step linking methanol with valuable terpenoids via methylotrophic biosynthesis, represents a proof of concept for pathway engineering in M. extorquens AM1.
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.)
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
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
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
Directory of Open Access Journals (Sweden)
Mambrini Thomas
2015-01-01
Full Text Available We propose a method for a spectral correction of the predicted PV yield and we show the importance of the spectral mismatch on the solar cell. Indeed, currently predicted PV yield are made considering solar irradiation, ambient temperature, incidence angle and partially (or not the solar spectrum. However, the solar spectrum is not always the same. It varies depending on the site location, atmospheric conditions, time of the day...This may impact the photovoltaic solar cells differently according to their technology (crystalline Silicon, thin film, multi-junctions... This paper presents a method for calculating the correction of the short-circuit current of a photovoltaic cell due to the mismatch of the solar spectrum with the reference ASTM AM1.5G spectrum, for a specific site, throughout the year, using monthly data of AERONET (AErosol RObotic NETwork established by NASA and CNRS and the model SMARTS (simple model for atmospheric transmission of sunshine developed by the NREL. We applied this correction method on the site of Palaiseau (France, 48.7°N, 2.2°E, 156 m, close to our laboratory, just for comparison and the example of Blida (Algeria, 36°N, 2°E, 230 m is given for one year. This example illustrates the importance of this spectral correction to better estimate the photovoltaic yield. To be more precise, instead of modeling the solar spectral distribution, one can measure it with a spectro-radiometer, and then, derive the spectral mismatch correction. Some of our typical measurements are presented in this paper.
Molecular orbital calculations using chemical graph theory
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...
Diner, D. J.; Abdou, W. A.; Bruegge, C. J.; Conel, J. E.; Kahn, R. A.; Martonchik, J. V.; Paradise, S. R.; West, R. A.
1995-01-01
The Multi-Angle Imaging SpectroRadiometer (MISR) is being developed at JPL for the AM1 spacecraft in the Earth Observing System (EOS) series. This paper reports on the progress of instrument fabrication and testing, and it discusses the strategy to use the instrument for studying tropospheric aerosols.
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
International Nuclear Information System (INIS)
Akioka, Makoto; Nakano, Hiroaki; Horikiri, Aya; Tsujimoto, Yoshiyuki; Matsui, Hiroshi; Shimizu, Tetsuya; Nakatsu, Toru; Kato, Hiroaki; Watanabe, Kunihiko
2006-01-01
Preliminary X-ray crystallographic study of a proline-specific aminopepitdase from Aneurinibacillus sp, strain AM-1 was carried out. To elucidate the structure and molecular mechanism of a characteristic proline-specific aminopeptidase produced by the thermophile Aneurinibacillus sp. strain AM-1, its gene was cloned and the recombinant protein was overexpressed in Escherichia coli, purified and crystallized using the hanging-drop vapour-diffusion method. X-ray diffraction data were collected to 1.8 Å resolution from the recombinant aminopeptidase crystal. The crystals belong to the orthorhombic space group P2 1 2 1 2, with unit-cell parameters a = 93.62, b = 68.20, c = 76.84 Å. A complete data set was also obtained from crystals of SeMet-substituted aminopeptidase. Data in the resolution range 20–2.1 Å from the MAD data set from the SeMet-substituted crystal were used for phase determination
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.
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
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
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
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
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
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.
Semi-Empirical Models for Buoyancy-Driven Ventilation
DEFF Research Database (Denmark)
Terpager Andersen, Karl
2015-01-01
A literature study is presented on the theories and models dealing with buoyancy-driven ventilation in rooms. The models are categorised into four types according to how the physical process is conceived: column model, fan model, neutral plane model and pressure model. These models are analysed...... and compared with a reference model. Discrepancies and differences are shown, and the deviations are discussed. It is concluded that a reliable buoyancy model based solely on the fundamental flow equations is desirable....
Semi-empirical software for the aluminothermic and carbothermic reactions
Directory of Open Access Journals (Sweden)
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.
The relationship between the semi-empirical and the embedded ...
African Journals Online (AJOL)
The repulsive part of the interaction potential is the standard Born-Mayer type. The model parameter n and four other parameters are fitted, equal to the experimental data for the potential of the specific solid under investigation. The uniquely determined parameter n, is not constant for all metals. In addition, it allows a ...
Deterministic and Stochastic Semi-Empirical Transient Tire Models
Umsrithong, Anake
2012-01-01
The tire is one of the most important components of the vehicle. It has many functions, such as supporting the load of the vehicle, transmitting the forces which drive, brake and guide the vehicle, and acting as the secondary suspension to absorb the effect of road irregularities before transmitting the forces to the vehicle suspension. A tire is a complex reinforced rubber composite air container. The structure of the tire is very complex. It consists of several layers of synthetic polymer, ...
Directory of Open Access Journals (Sweden)
Keiji eFushimi
2016-04-01
Full Text Available Cyanobacteriochromes (CBCRs are distantly related to the red/far-red responsive phytochromes. Red/green-type CBCRs are widely distributed among various cyanobacteria. The red/green-type CBCRs covalently bind phycocyanobilin (PCB and show red/green reversible photoconversion. Recent studies revealed that some red/green-type CBCRs from chlorophyll d-bearing cyanobacterium Acaryochloris marina covalently bind not only PCB but also biliverdin (BV. The BV-binding CBCRs show far-red/orange reversible photoconversion. Here, we identified another CBCR (AM1_C0023g2 from A. marina that also covalently binds not only PCB but also BV with high binding efficiencies, although BV chromophore is unstable in the presence of urea. Replacement of Ser334 with Gly resulted in significant improvement in the yield of the BV-binding holoprotein, thereby ensuring that the mutant protein is a fine platform for future development of optogenetic switches. We also succeeded in detecting near-infrared fluorescence from mammalian cells harboring PCB-binding AM1_C0023g2 whose fluorescence quantum yield is 3.0%. Here the PCB-binding holoprotein is shown as a platform for future development of fluorescent probes.
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.
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.
DEFF Research Database (Denmark)
Jalkanen, Karl J.; Frimand, Kenneth
2002-01-01
-binding method for equilibrium structures, VA and VCD spectra of ethylene oxide and propylene oxide in the gas-phase. Comparison to conventional methods AM1, PM3, MP2, RHF and DFT/B3LYP is carried out. We report results over a wider range of frequencies than previous work. In particular, we find indications...... that the self-consistent-charge tight-binding method, combined with DFT/B3LYP atomic polar tensors and atomic axial tensors, compares favourably with competing methods tendency to overestimate the location of spectral peaks with respect to frequencies, the latter observation being most pronounced in the higher...... frequency regions. Our findings produce additional support for the self-consistent-charge tight-binding method as a fast computational method for small and larger molecules, however, also that improved parameterisations are needed to reach accuracies of MP2 and DFT/B3LYP. (C) 2002 Elsevier Science B.V. All...
Nieto Penalver, Carlos G; Morin, Danièle; Cantet, Franck; Saurel, Olivier; Milon, Alain; Vorholt, Julia A
2006-01-23
Acyl-homoserine lactones (acyl-HSLs) have emerged as important regulatory molecules for many gram-negative bacteria. We have found that Methylobacterium extorquens AM1, a member of the pink-pigmented facultative methylotrophs commonly present on plant surfaces, produces several acyl-HSLs depending upon the carbon source. A novel HSL was discovered with a double unsaturated carbon chain (N-(tetradecenoyl)) (C14:2) and characterized by MS and proton NMR. This long-chain acyl-HSL is synthesized by MlaI that also directs synthesis of C14:1-HSL. The Alphaproteobacterium also produces N-hexanoyl-HSL (C6-HSL) and N-octanoyl-HSL (C8-HSL) via MsaI.
Actualizacion Matematica, AM-1 (Modernizing Mathematics, AM-1).
Parot, Jean Jacques
This document, based on mathematical research conducted by the Instituto Colombiano de Pedagogia, is the first in a series of scheduled publications designed to report recent findings to teachers and to offer new methodological guidelines in teaching math. This document suggests elementary-level learning activities for helping the students develop…
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.
Directory of Open Access Journals (Sweden)
Miriam Gonçalves Miguel
2005-07-01
Full Text Available A cidade de Londrina, Estado do Paraná, possui um perfil geotécnicoconstituído de uma camada superficial de solo argilo-siltoso, poroso, laterítico e muitas vezes colapsível, que se estende até a profundidade máxima de 12 metros. As estacas utilizadas em obras de pequeno a médio porte se encontram totalmente embutidas nesta camada, sofrendo a influência de seu comportamento laterítico e colapsível. Os métodos clássicos brasileiros de estimativa de capacidade de carga de estacas tornam-se conservadores, frente aos resultados reais, quando aplicados em solos lateríticos e, contra a segurança, quando aplicados em solos colapsíveis, isto é, na condição crítica ao colapso. Este trabalho avalia os coeficientes de ajuste das resistências de ponta e ao atrito lateral para esses métodos, no caso de estacas apiloadas, sendo estes coeficientes obtidos pela retro-análise de resultados de provas de carga estática à compressão, realizadas no Campo Experimental de Engenharia Geotécnica da Universidade Estadual de Londrina.The city of Londrina, Paraná, has a typical geotechnical profile defined by a superficial layer of porous silty clay with maximum depth of about 12 meters, that shows lateritic characteristics, andmany times, collapsibility. Casts in place piles are often used for small buildings in the region and are fully embedded in this soil layer. Therefore, this type of foundation is subjected to the lateritic and occasionally collapsible influence of soil. Brazilian pile bearing capacity methods may yield conservative results when applied to tropical soils, as far as the lateritic origin in concerned. On the other hand, it can be unsafe if collapsibility prevails. This paper evaluates coefficients to adjust both point and lateral resistance of cast in place small diameter piles in the situation described. The work was carried out at the Londrina State University Geotechnical Experimental Site, and back analysis from static compression load tests data was done.
Alpha decay calculations with a new formula
International Nuclear Information System (INIS)
Akrawy, D T; Poenaru, D N
2017-01-01
A new semi-empirical formula for calculations of α decay half-lives is presented. It was derived from the Royer relationship by introducing new parameters which are fixed by fit to a set of experimental data. We are using three sets: set A with 130 e–e (even–even), 119 e–o (even–odd), 109 o–e, and 96 o–o, set B with 188 e–e, 147 e–o, 131 o–e and 114 o–o, and set C with 136 e–e, 84 e–o, 76 o–e and 48 o–o alpha emitters. A comparison of results obtained with the new formula (newF) and the following well known relationships: semiempirical relationship based on fission theory (semFIS), analytical superasymmetric fission (ASAF) model and universal formula (UNIV) made in terms of rms standard deviation. We also introduced a weighted mean value of this quantity, allowing us to compare the global properties of a given model. For set B the order of the four models is the following: semFIS, UNIV, newF and ASAF. Nevertheless for even–even alpha emitters, UNIV gives the second best result after semFIS, and for odd–even parents the second is newF. Despite its simplicity in comparison with semFIS, newF, presented in this article, behaves quite well, competing with the other well known relationships. (paper)
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)
Hemmann, Jethro L.; Saurel, Olivier; Ochsner, Andrea M.; Stodden, Barbara K.; Kiefer, Patrick; Milon, Alain; Vorholt, Julia A.
2016-01-01
Methylobacterium extorquens AM1 uses dedicated cofactors for one-carbon unit conversion. Based on the sequence identities of enzymes and activity determinations, a methanofuran analog was proposed to be involved in formaldehyde oxidation in Alphaproteobacteria. Here, we report the structure of the cofactor, which we termed methylofuran. Using an in vitro enzyme assay and LC-MS, methylofuran was identified in cell extracts and further purified. From the exact mass and MS-MS fragmentation pattern, the structure of the cofactor was determined to consist of a polyglutamic acid side chain linked to a core structure similar to the one present in archaeal methanofuran variants. NMR analyses showed that the core structure contains a furan ring. However, instead of the tyramine moiety that is present in methanofuran cofactors, a tyrosine residue is present in methylofuran, which was further confirmed by MS through the incorporation of a 13C-labeled precursor. Methylofuran was present as a mixture of different species with varying numbers of glutamic acid residues in the side chain ranging from 12 to 24. Notably, the glutamic acid residues were not solely γ-linked, as is the case for all known methanofurans, but were identified by NMR as a mixture of α- and γ-linked amino acids. Considering the unusual peptide chain, the elucidation of the structure presented here sets the basis for further research on this cofactor, which is probably the largest cofactor known so far. PMID:26895963
Hemmann, Jethro L; Saurel, Olivier; Ochsner, Andrea M; Stodden, Barbara K; Kiefer, Patrick; Milon, Alain; Vorholt, Julia A
2016-04-22
Methylobacterium extorquens AM1 uses dedicated cofactors for one-carbon unit conversion. Based on the sequence identities of enzymes and activity determinations, a methanofuran analog was proposed to be involved in formaldehyde oxidation in Alphaproteobacteria. Here, we report the structure of the cofactor, which we termed methylofuran. Using an in vitro enzyme assay and LC-MS, methylofuran was identified in cell extracts and further purified. From the exact mass and MS-MS fragmentation pattern, the structure of the cofactor was determined to consist of a polyglutamic acid side chain linked to a core structure similar to the one present in archaeal methanofuran variants. NMR analyses showed that the core structure contains a furan ring. However, instead of the tyramine moiety that is present in methanofuran cofactors, a tyrosine residue is present in methylofuran, which was further confirmed by MS through the incorporation of a (13)C-labeled precursor. Methylofuran was present as a mixture of different species with varying numbers of glutamic acid residues in the side chain ranging from 12 to 24. Notably, the glutamic acid residues were not solely γ-linked, as is the case for all known methanofurans, but were identified by NMR as a mixture of α- and γ-linked amino acids. Considering the unusual peptide chain, the elucidation of the structure presented here sets the basis for further research on this cofactor, which is probably the largest cofactor known so far. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.
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...
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
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
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
Springer, A L; Morris, C J; Lidstrom, M E
1997-05-01
Five genes are thought to be required for transcription of methanol oxidation genes in Methylobacterium strains. These putative regulatory genes include mxcQE, which encode a putative sensor-regulator pair, and mxbDM and mxaB, whose functions are less well-understood. In this study, mxbDM in Methylobacterium extorquens AM1 were shown to be required for expression of a xylE transcriptional fusion to the structural gene for the large subunit of methanol dehydrogenase (mxaF), confirming the role of these genes in transcriptional regulation of mxaF. The nucleotide sequence suggests that mxbD encodes a histidine protein kinase with two transmembrane domains and that mxbM encodes a DNA-binding response regulator. A xylE transcriptional fusion to the putative mxbD promoter showed low-level expression in wild-type cells grown on one-carbon (C1) compounds and no detectable expression in cells grown on succinate. Deletion analysis of this promoter construct showed that the region 229-129 bp upstream of the start of mxbD is required for expression. The expression of the mxbD-xylE fusion was examined in each of the five known regulatory mutant classes. xylE expression was reduced to non-detectable levels in MxcQ and MxcE mutants, but was not affected in the other regulatory mutants or in non-regulatory mutants defective in methanol oxidation. These results suggest a regulatory hierarchy in which the sensor-regulator pair MxcQE control expression of the sensor-regulator pair MxbDM, and MxbDM in turn control expression of a number of genes involved in methanol oxidation.
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.
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.
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)
Calculations of (n,2n) reaction cross sections for Barium isotopes from 5 to 20 MeV
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.
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
National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...
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
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
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.
Molecular structures from density functional calculations with simulated annealing
International Nuclear Information System (INIS)
Jones, R.O.
1991-01-01
The geometrical structure of any aggregate of atoms is one of its basic properties and, in principle, straightforward to predict. One chooses a structure, determines the total energy E of the system of electrons and ions, and repeats the calculation for all possible geometries. The ground state structure is that with the lowest energy. A quantum mechanical calculation of the exact wave function Ψ would lead to the total energy, but this is practicable only in very small molecules. Furthermore, the number of local minima in the energy surface increases dramatically with increasing molecular size. While traditional ab initio methods have had many impressive successes, the difficulties have meant that they have focused on systems with relatively few local minima, or have used experiments or experience to limit the range of geometries studied. On the other hand, calculations for much larger molecules and extended systems are often forced to use simplifying assumptions about the interatomic forces that limit their predictive capability. The approach described here avoids both of these extremes: Total energies of predictive value are calculated without using semi-empirical force laws, and the problem of multiple minima in the energy surface is addressed. The density functional formalism, with a local density approximation for the exchange-correlation energy, allows one to calculate the total energy for a given geometry in an efficient, if approximate, manner. Calculations for heavier elements are not significantly more difficult than for those in the first row and provide an ideal way to study bonding trends. When coupled with finite-temperature molecular dynamics, this formalism can avoid many of the energetically unfavorable minima in the energy surface. We show here that the method leads to surprising and exciting results. (orig.)
AERFORCE: Subroutine package for unsteady blade-element/momentum calculations
Energy Technology Data Exchange (ETDEWEB)
Bjoerck, Anders
2000-05-01
A subroutine package, called AERFORCE, for the calculation of aerodynamic forces of wind turbine rotors has been written. The subroutines are written in FORTRAN. AERFORCE requires the input of airfoil aerodynamic data via tables as function of angle of attack, the turbine blade and rotor geometry and wind and blade velocities as input. The method is intended for use in an aeroelastic code. Wind and blade velocities are given at a sequence of time steps and blade forces are returned. The aerodynamic method is basically a Blade-Element/Momentum method. The method is fast and coded to be used in time simulations. In order to obtain a steady state solution a time simulation to steady state conditions has to be carried out. The BEM-method in AERFORCE includes extensions for: Dynamic inflow: Unsteady modeling of the inflow for cases with unsteady blade loading or unsteady wind. Extensions to BEM-theory for inclined flow to the rotor disc (yaw model). Unsteady blade aerodynamics: The inclusion of 2D attached flow unsteady aerodynamics and a semi-empirical model for 2D dynamic stall.
International Nuclear Information System (INIS)
Spanos, G.; Geltmacher, A.B.; Lewis, A.C.; Bingert, J.F.; Mehl, M.; Papaconstantopoulos, D.; Mishin, Y.; Gupta, A.; Matic, P.
2007-01-01
This paper provides a brief overview of a multidisciplinary effort at the Naval Research Laboratory aimed at developing a computationally-based methodology to assist in the design of advanced Naval steels. This program uses multiple computational techniques ranging from the atomistic length scale to continuum response. First-principles electronic structure calculations using density functional theory were employed, semi-empirical angular dependent potentials were developed based on the embedded atom method, and these potentials were used as input into Monte-Carlo and molecular dynamics simulations. Experimental techniques have also been applied to a super-austenitic stainless steel (AL6XN) to provide experimental input, guidance, verification, and enhancements to the models. These experimental methods include optical microscopy, scanning electron microscopy, transmission electron microscopy, electron backscatter diffraction, and serial sectioning in conjunction with computer-based three-dimensional reconstruction and quantitative analyses. The experimental results are also used as critical input into mesoscale finite element models of materials response
International Nuclear Information System (INIS)
Bykov, D.M.; Orlova, A.I.; Tomilin, S.V.; Lizin, A.A.; Lukinykh, A.N.
2006-01-01
Am 1/3 [Zr 2 (PO 4 ) 3 ] and Pu 1/4 [Zr 2 (PO 4 ) 3 ] phosphates are synthesized and are investigated by X-ray diffraction method. Compounds have triclinic lattices and lattice parameters are determined. Possibility of actinide inclusion into hollows of framework of NZP type is shown for the first time. It is proposed that inclusion of Pu and Am highly-charged cations into framework hollows decreases crystal structure symmetry up to primitive trigonal one. Rate of Pu leaching from ceramics on Pu 1/4 [Zr 2 (PO 4 ) 3 ] basis are measured [ru
International Nuclear Information System (INIS)
Scholtyssek, W.
1995-01-01
In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident 'medium-sized leak in the cold leg', especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)
Boccardi, G.; Lillo, G.; Mastrullo, R.; Mauro, A. W.; Saraceno, L.; Pieve, M.; Trinchieri, R.
2017-11-01
Nowadays, air conditioning systems, especially those used in residential and office buildings, contribute largely to the energy consumptions and to the direct and indirect emissions of greenhouse gases. Carbon dioxide (CO2) is an interesting option to replace traditional HFCs in vapor compression systems, due to its environmentally friendly characteristics: zero ODP and extremely low GWP. In the case of heat pumps, the use of ejection systems for the expansion phase can contribute to recovery a fraction of the mechanical energy otherwise dissipated as friction, bringing to significant benefits in terms of performance. Currently, at the laboratory DTE-PCU-SPCT of the research center ENEA (Casaccia) in cooperation with the Industrial Engineering Department of Federico II University of Naples, a project is in progress, in order to evaluate experimentally the effect of several ejectors geometries on the global performance of a CO2 heat pump working with a transcritical cycle. As a part of this project, measurements of the motive flow mass flow rate have been carried out, in transcritical CO2 conditions. The ejector sizing is a crucial point for the balancing of components and the correct operation of the CO2 heat pump and therefore the availability of reliable calculation methods for the motive flowrate would be useful. This paper presents the results obtained by a comparison between the new experimental data and the predictions of some predictive semi-empirical correlations available in the open literature for transcritical CO2 conditions. Their predictions are analyzed as a function of the main physical parameters of the process to assess their reliability compared to the experimental data. Based on these indications and of the available experimental data, a new semi-empirical correlations and a calculation method based on the hypothesis of isentropic and choked two-phase flow are presented.
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
International Nuclear Information System (INIS)
Li, D.
1980-01-01
Reviewed is the effect of heat flux of different system parameters on critical density in order to give an initial view on the value of several parameters. A thorough analysis of different equations is carried out to calculate burnout is steam-water flows in uniformly heated tubes, annular, and rectangular channels and rod bundles. Effect of heat flux density distribution and flux twisting on burnout and storage determination according to burnout are commended [ru
International Nuclear Information System (INIS)
Petersen, K.E.
1986-03-01
Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very complex systems. In order to increase the applicability of the programs variance reduction techniques can be applied to speed up the calculation process. Variance reduction techniques have been studied and procedures for implementation of importance sampling are suggested. (author)
McCarty, George
1982-01-01
How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...
Transport calculation of thermal and cold neutrons using NMTC/JAERI-MCNP4A code system
International Nuclear Information System (INIS)
Iga, Kiminori; Takada, Hiroshi; Nagao, Tadashi.
1998-01-01
In order to investigate the applicability of the NMTC/JAERI-MCNP4A code system to the neutronics design study in the neutron science research project of JAERI, transport calculations of thermal and cold neutrons are performed with the code system on a spallation neutron source composed of light water cooled tantalum target with a moderator and a reflector system. The following neutronic characteristics are studied in the calculation : the variation of the intensity of neutrons emitted from a light water moderator or a liquid hydrogen with/without the B 4 C decoupler, which are installed to produce sharp pulse, and that dependent on the position of external source neutrons in the tantalum target. The calculated neutron energy spectra are reproduced well by the semi-empirical formula with the parameter values reliable in physical meanings. It is found to be necessary to employ proper importance sampling technique in the statistics. It is confirmed from this work that the NMTC/JAERI-MCNP4A code system is applicable to the neutronics design study of spallation neutron sources proposed for the neutron science research project. (author)
Transport calculation of thermal and cold neutrons using NMTC/JAERI-MCNP4A code system
Energy Technology Data Exchange (ETDEWEB)
Iga, Kiminori [Kyushu Univ., Fukuoka (Japan); Takada, Hiroshi; Nagao, Tadashi
1998-01-01
In order to investigate the applicability of the NMTC/JAERI-MCNP4A code system to the neutronics design study in the neutron science research project of JAERI, transport calculations of thermal and cold neutrons are performed with the code system on a spallation neutron source composed of light water cooled tantalum target with a moderator and a reflector system. The following neutronic characteristics are studied in the calculation : the variation of the intensity of neutrons emitted from a light water moderator or a liquid hydrogen with/without the B{sub 4}C decoupler, which are installed to produce sharp pulse, and that dependent on the position of external source neutrons in the tantalum target. The calculated neutron energy spectra are reproduced well by the semi-empirical formula with the parameter values reliable in physical meanings. It is found to be necessary to employ proper importance sampling technique in the statistics. It is confirmed from this work that the NMTC/JAERI-MCNP4A code system is applicable to the neutronics design study of spallation neutron sources proposed for the neutron science research project. (author)
DEFF Research Database (Denmark)
Petersen, Kurt Erling
1986-01-01
Risk and reliability analysis is increasingly being used in evaluations of plant safety and plant reliability. The analysis can be performed either during the design process or during the operation time, with the purpose to improve the safety or the reliability. Due to plant complexity and safety...... and availability requirements, sophisticated tools, which are flexible and efficient, are needed. Such tools have been developed in the last 20 years and they have to be continuously refined to meet the growing requirements. Two different areas of application were analysed. In structural reliability probabilistic...... approaches have been introduced in some cases for the calculation of the reliability of structures or components. A new computer program has been developed based upon numerical integration in several variables. In systems reliability Monte Carlo simulation programs are used especially in analysis of very...
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...
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...
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
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)
Energy Technology Data Exchange (ETDEWEB)
Pereyra A, P.; Lopez H, M. E. [Pontificia Universidad Catolica del Peru, Av. Universitaria 1801, San Miguel Lima 32 (Peru); Palacios F, D.; Sajo B, L. [Universidad Simon Bolivar, Laboratorio de Fisica Nuclear, Apartado 89000 Caracas (Venezuela, Bolivarian Republic of); Valdivia, P., E-mail: ppereyr@pucp.edu.pe [Universidad Nacional de Ingenieria, Av. Tupac Amaru s/n, Rimac, Lima 25 (Peru)
2016-10-15
Simulated and measured calibration of PADC detectors is given for cylindrical diffusion chambers employed in environmental radon measurements. The method is based on determining the minimum alpha energy (E{sub min}), average critical angle (<Θ{sub c}>), and fraction of {sup 218}Po atoms; the volume of the chamber (f{sub 1}), are compared to commercially available devices. Radon concentration for exposed detectors is obtained from induced track densities and the well-established calibration coefficient for NRPB monitor. Calibration coefficient of a PADC detector in a cylindrical diffusion chamber of any size is determined under the same chemical etching conditions and track analysis methodology. In this study the results of numerical examples and comparison between experimental calibration coefficients and simulation purpose made code. Results show that the developed method is applicable when uncertainties of 10% are acceptable. (Author)
Semi-empirical model for retrieval of soil moisture using RISAT-1 C ...
Indian Academy of Sciences (India)
Kishan Singh Rawat
2018-03-02
Mar 2, 2018 ... We have estimated soil moisture (SM) by using circular horizontal polarization backscattering coefficient. (σo ..... samples, 14 were used for model generation and 8 .... mechanisms; this needs to take into account the dynamic ...
Semi-empirical device model for Cu2ZnSn(S,Se)4 solar cells
Gokmen, Tayfun; Gunawan, Oki; Mitzi, David B.
2014-07-01
We present a device model for the hydrazine processed kesterite Cu2ZnSn(S,Se)4 (CZTSSe) solar cell with a world record efficiency of ˜12.6%. Detailed comparison of the simulation results, performed using wxAMPS software, to the measured device parameters shows that our model captures the vast majority of experimental observations, including VOC, JSC, FF, and efficiency under normal operating conditions, and temperature vs. VOC, sun intensity vs. VOC, and quantum efficiency. Moreover, our model is consistent with material properties derived from various techniques. Interestingly, this model does not have any interface defects/states, suggesting that all the experimentally observed features can be accounted for by the bulk properties of CZTSSe. An electrical (mobility) gap that is smaller than the optical gap is critical to fit the VOC data. These findings point to the importance of tail states in CZTSSe solar cells.
Semi-empirical device model for Cu2ZnSn(S,Se)4 solar cells
International Nuclear Information System (INIS)
Gokmen, Tayfun; Gunawan, Oki; Mitzi, David B.
2014-01-01
We present a device model for the hydrazine processed kesterite Cu 2 ZnSn(S,Se) 4 (CZTSSe) solar cell with a world record efficiency of ∼12.6%. Detailed comparison of the simulation results, performed using wxAMPS software, to the measured device parameters shows that our model captures the vast majority of experimental observations, including V OC , J SC , FF, and efficiency under normal operating conditions, and temperature vs. V OC , sun intensity vs. V OC , and quantum efficiency. Moreover, our model is consistent with material properties derived from various techniques. Interestingly, this model does not have any interface defects/states, suggesting that all the experimentally observed features can be accounted for by the bulk properties of CZTSSe. An electrical (mobility) gap that is smaller than the optical gap is critical to fit the V OC data. These findings point to the importance of tail states in CZTSSe solar cells.
Retention of radiocaesium traces in clay: a dynamic semi-empirical modelling
International Nuclear Information System (INIS)
Lewyckyi, N.
2001-01-01
The contribution consists of an abstract of a PhD thesis. After deposition, Cs + bioavailability in soil is a key parameter with regard to public exposure after a severe nuclear accident.The objective of the PhD thesis was to understand and model the interaction of Cs + and 2:1 clay minerals. This interaction was characterised through Cs + sorption-desorption experiments carried out on seven 2:1 clay minerals (four smectite types, illite, biotite and vermiculite)
Energy transport in ASDEX in relation to theoretical and semi-empirical transport coefficients
International Nuclear Information System (INIS)
Gruber, O.; Wunderlich, R.; Lackner, K.; Schneider, W.
1989-09-01
A comparison of measurements with theoretically predicted energy transport coefficients has been done for Ohmic and NBI-heated discharges using both analysis and simulation codes. The contribution of strong electrostatic turbulence given by the η i -driven modes to the ion heat conductivity is very successful in explaining the observed response of confinement to density profile changes and is found to be even in good quantitative agreement. Regarding the electron branch, a combination of trapped electron driven turbulence and resistive ballooning modes might be a promising model to explain both the correct power and density dependence of confinement time, and the observed radial dependence of the electron heat conductivity. (orig.)
2015-10-27
number. The vertical temperature profile, T (z), required to carry out the integration in (2) is parameterized in the following form: T (z) = Tx + A...procedure is carried out separately for the ∆Tc and ∆Tx fields. Figures 3 and 4 show the first 9 PC expansion functions for ∆Tc and the first 4 PC...449. [28] Keating, G. M., E. J. Prior, D. S. McDougal , and J. I. Nicholson (1974), Critical evaluation of the OGO 6 helium model, in Space Research
Directory of Open Access Journals (Sweden)
2016-01-01
Full Text Available The article is devoted to the validation and application of CFD code for turbulent flows. Two-dimensional un- steady flows in the cavities and compartments and three-dimensional flow in the compartment of complex geometry have been considered. Two turbulence parameter oriented models are used.Numerical simulation of unsteady transonic flow (Mоо=0.74 in a narrow channel with a cavity inside has been conducted. The dependence of the static pressure on time at fixed points in space has been obtained. The fast Fourier trans- form has been applied for processing data of static pressure. The difference of 6-10% between the numerical and experi-mental data has been obtained.The computations of unsteady transonic cavity flow with Mach number Mоо=0.85 have been performed. Low fre- quency oscillations of the static pressure in several fixed points in space have been obtained. Power spectrum of oscilla- tions at the center of the cavity is compared with experimental data and Rossiter modes. An acceptable agreement between experimental and computed data has been achieved. The influence of geometrical factors on the frequency characteristics of the flow has been investigated. For this purpose two round flaps have been added to the cavity. The most low-frequency oscillation modes changed by the presence of the flaps. The first mode was gone, the second mode amplitude decreased and the third mode amplitude significantly decreased. The changes in height of protruding part of the geometry to the external flow have led to changes in pressure pulsation amplitude without changing the frequency. The spectral functions obtained while using the two considered models of turbulence have been compared for this case. It is found that the frequency values are only slightly different; the main difference is present at the amplitude of pulsations.The effect of deflection of flat flap on the non-stationary subsonic flow parameters in a cylindrical body with an inner compartment has been investigated. The cases of deflection angles of the flap inside the compartment with values 26º and 41º above the horizontal plane, and also the case without flap have been considered. Low-frequency oscillations of the static pressure have been obtained. The presence of the flap did not change the frequency of static pressure pulsations. With the increase of the choke deflection angle, the oscillation amplitude increases at all considered points of the flow too.
A semi-empirical model for the prediction of fouling in railway ballast using GPR
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 Engineering Applications of Ground Penetrating Radar."
International Nuclear Information System (INIS)
Pereyra A, P.; Lopez H, M. E.; Palacios F, D.; Sajo B, L.; Valdivia, P.
2016-10-01
Simulated and measured calibration of PADC detectors is given for cylindrical diffusion chambers employed in environmental radon measurements. The method is based on determining the minimum alpha energy (E min ), average critical angle (<Θ c >), and fraction of 218 Po atoms; the volume of the chamber (f 1 ), are compared to commercially available devices. Radon concentration for exposed detectors is obtained from induced track densities and the well-established calibration coefficient for NRPB monitor. Calibration coefficient of a PADC detector in a cylindrical diffusion chamber of any size is determined under the same chemical etching conditions and track analysis methodology. In this study the results of numerical examples and comparison between experimental calibration coefficients and simulation purpose made code. Results show that the developed method is applicable when uncertainties of 10% are acceptable. (Author)
Semi-empirical seismic relations of A-F stars from COROT and Kepler legacy data
Moya, A.; Suárez, J. C.; García Hernández, A.; Mendoza, M. A.
2017-10-01
Asteroseismology is witnessing a revolution, thanks to high-precise asteroseismic space data (MOST, COROT, Kepler, BRITE) and their large ground-based follow-up programs. Those instruments have provided an unprecedented large amount of information, which allows us to scrutinize its statistical properties in the quest for hidden relations among pulsational and/or physical observables. This approach might be particularly useful for stars whose pulsation content is difficult to interpret. This is the case of intermediate-mass classical pulsating stars (I.e. γ Dor, δ Scuti, hybrids) for which current theories do not properly predict the observed oscillation spectra. Here, we establish a first step in finding such hidden relations from data mining techniques for these stars. We searched for those hidden relations in a sample of δ Scuti and hybrid stars observed by COROT and Kepler (74 and 153, respectively). No significant correlations between pairs of observables were found. However, two statistically significant correlations emerged from multivariable correlations in the observed seismic data, which describe the total number of observed frequencies and the largest one, respectively. Moreover, three different sets of stars were found to cluster according to their frequency density distribution. Such sets are in apparent agreement with the asteroseismic properties commonly accepted for A-F pulsating stars.
Semi-empirical model for heat transfer coefficient in liquid metal turbulent flow
International Nuclear Information System (INIS)
Fernandez y Fernandez, E.; Carajilescov, P.
1982-01-01
The heat transfer by forced convection in a metal liquid turbulent flow for circular ducts is analyzed. An analogy between the momentum and heat in the wall surface, is determined, aiming to determine an expression for heat transfer coefficient in function of the friction coefficient. (E.G.) [pt
Geisbert, Jesse Stuart
2007-01-01
Buoyancy driven underwater gliders, which locomote by modulating their buoyancy and their attitude with moving mass actuators and inflatable bladders, are proving their worth as efficient long-distance, long-duration ocean sampling platforms. Gliders have the capability to travel thousands of kilometers without a need to stop or recharge. There is a need for the development of methods for hydrodynamic modeling. This thesis aims to determine the hydrodynamic parameters for the governing equat...
Voltammetric Thin-Layer Ionophore-Based Films: Part 2. Semi-Empirical Treatment.
Yuan, Dajing; Cuartero, Maria; Crespo, Gaston A; Bakker, Eric
2017-01-03
This work reports on a semiempirical treatment that allows one to rationalize and predict experimental conditions for thin-layer ionophore-based films with cation-exchange capacity read out with cyclic voltammetry. The transition between diffusional mass transport and thin-layer regime is described with a parameter (α), which depends on membrane composition, diffusion coefficient, scan rate, and electrode rotating speed. Once the thin-layer regime is fulfilled (α = 1), the membrane behaves in some analogy to a potentiometric sensor with a second discrimination variable (the applied potential) that allows one to operate such electrodes in a multianalyte detection mode owing to the variable applied ion-transfer potentials. The limit of detection of this regime is defined with a second parameter (β = 2) and is chosen in analogy to the definition of the detection limit for potentiometric sensors provided by the IUPAC. The analytical equations were validated through the simulation of the respective cyclic voltammograms under the same experimental conditions. While simulations of high complexity and better accuracy satisfactorily reproduced the experimental voltammograms during the forward and backward potential sweeps (companion paper 1), the semiempirical treatment here, while less accurate, is of low complexity and allows one to quite easily predict relevant experimental conditions for this emergent methodology.
Semi-empirical model for optimising future heavy-ion luminosity of the LHC
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.
Energy Technology Data Exchange (ETDEWEB)
Dai, J.C. [College of Mechanical and Electrical Engineering, Central South University, Changsha (China); School of Electromechanical Engineering, Hunan University of Science and Technology, Xiangtan (China); Hu, Y.P.; Liu, D.S. [School of Electromechanical Engineering, Hunan University of Science and Technology, Xiangtan (China); Long, X. [Hara XEMC Windpower Co., Ltd., Xiangtan (China)
2011-03-15
The aerodynamic loads for MW scale horizontal-axis wind turbines are calculated and analyzed in the established coordinate systems which are used to describe the wind turbine. In this paper, the blade element momentum (BEM) theory is employed and some corrections, such as Prandtl and Buhl models, are carried out. Based on the B-L semi-empirical dynamic stall (DS) model, a new modified DS model for NACA63-4xx airfoil is adopted. Then, by combing BEM modified theory with DS model, a set of calculation method of aerodynamic loads for large scale wind turbines is proposed, in which some influence factors such as wind shear, tower, tower and blade vibration are considered. The research results show that the presented dynamic stall model is good enough for engineering purpose; the aerodynamic loads are influenced by many factors such as tower shadow, wind shear, dynamic stall, tower and blade vibration, etc, with different degree; the single blade endures periodical changing loads but the variations of the rotor shaft power caused by the total aerodynamic torque in edgewise direction are very small. The presented study approach of aerodynamic loads calculation and analysis is of the university, and helpful for thorough research of loads reduction on large scale wind turbines. (author)
Calculation of thermodynamic equilibrium between bcc disordered solid solutions U and Mo
International Nuclear Information System (INIS)
Alonso, Paula R.; Rubiolo, Gerardo H.
2003-01-01
There is actually an interest to develop a new fuel with higher density for research reactors. Fuel plates would be obtained by dispersion, a method that requires both a very dense fuel dispersant (>15.0 g U/cm 3 ) and a very high volume loading of the dispersant (>55%). Dispersants based in gamma (BCC) stabilized uranium alloys are being investigated, as they are able to reach uranium densities of 17.0 g U/cm 3 . Among them, we focus in U(Mo) bcc solid solutions with the addition of ternary elements to stabilize gamma phase. Transition metals, 4d and 5d, of groups VII and VIII are good candidates for the ternary alloy U - Mo - X. Their relative power to stabilize gamma phase seems to be in close relation with bonding energies between atoms in the alloy. A first approach to the calculation of these energies has been performed by the semi empiric method of Miedema where only bonds between pairs are considered, neglecting ternary and quaternary bonds. There is also a lack of information concerning solubilities of the ternary elements in the ternary cubic phase. In this work we aim to calculate bonding energies between atoms in the alloy using a cluster expansion of the formation energy (T=0 K) of a series of bcc ordered compounds in the systems U-Mo-X. Then the calculation of the equilibrium phase diagram by the Cluster Variation Method will be done (CVM). We show here the first part of the investigation devoted to calculation of phases equilibria in the U Mo system Formation energies of the ordered compounds were obtained by the first principles methods TB-LMTO-ASA and FP-LAPW. Another set of bonding energies was calculated in order to fit the known experimental diagram and new formation energies for the ordered compounds were derived from them. Discrepancies between both sets are discussed. (author)
Calculation of coupled bunch effects in the synchrotron light source BESSY VSR
Energy Technology Data Exchange (ETDEWEB)
Ruprecht, Martin
2016-02-22
In the scope of this thesis, the strength of coupled bunch instabilities (CBIs) driven by longitudinal monopole higher order modes (HOMs) and transverse dipole and quadrupole HOMs is evaluated for the upgrade project BESSY Variable Pulse Length Storage Ring (BESSY VSR) at Helmholtz-Zentrum Berlin fuer Materialien und Energie GmbH (HZB), based on analytic calculations and tracking simulations, and compared to the performance of an active bunch-by-bunch feedback (BBFB). Algorithms for tracking codes are derived, and a semi-empirical formula for the estimation of transverse quadrupole CBIs is presented. CBI studies are an integral part of the benchmarking of the cavity models for BESSY VSR and have been accompanying and influencing their entire design process. Based on the BESSY VSR cavity model with highly advanced HOM damping, beam stability is likely to be reached with a BBFB system, independent of the bunch fill pattern. Additionally, measurements of CBIs have been performed at BESSY II and the Metrology Light Source of the Physikalisch-Technische Bundesanstalt (MLS), where the longitudinal long range impedance was characterized. Transient beam loading is evaluated by means of analytic formulas and new experimentally verified tracking codes. For the baseline bunch fill pattern of BESSY VSR, it is shown that the particular setup of cavity frequencies amplifies the transient effect on the long bunch, limiting its elongation and potentially resulting in increased Touschek losses.
A Lagrangian Approach for Calculating Microsphere Deposition in a One-Dimensional Lung-Airway Model.
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).
Molinelli, Silvia; Mairani, Andrea; Matsufuji, Naruhiro; Kanematsu, Nobuyuki; Inaniwa, Taku; Mirandola, Alfredo; Russo, Stefania; Mastella, Edoardo; Hasegawa, Azusa; Tsuji, Hiroshi; Yamada, Shigeru; Vischioni, Barbara; Vitolo, Viviana; Ferrari, Alfredo; Ciocca, Mario; Kamada, Tadashi; Tsujii, Hirohiko; Orecchia, Roberto; Fossati, Piero
2016-01-01
Background and purpose: In carbon ion radiotherapy (CIRT), the use of different relative biological effectiveness (RBE) models in the RBE-weighted dose $(D_{RBE})$ calculation can lead to deviations in the physical dose $(D_{phy})$ delivered to the patient. Our aim is to reduce target $D_{phy}$ deviations by converting prescription dose values. Material and methods: Planning data of patients treated at the National Institute of Radiological Sciences (NIRS) were collected, with prescribed doses per fraction ranging from 3.6 Gy (RBE) to 4.6 Gy (RBE), according to the Japanese semi-empirical model. The $D_{phy}$ was Monte Carlo (MC) re-calculated simulating the NIRS beamline. The local effect model (LEM)_I was then applied to estimate $D_{RBE}$. Target median $D_{RBE}$ ratios between MC + LEM_I and NIRS plans determined correction factors for the conversion of prescription doses. Plans were re-optimized in a LEM_I-based commercial system, prescribing the NIRS uncorrected and corrected $D_{RBE}$. Results: The MC ...
Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus
2014-09-28
The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe(3+), high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)6](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.
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
Tel, E.; Durgu, C.; Aktı, N. N.; Okuducu, Ş.
2010-06-01
Fusion serves an inexhaustible energy for humankind. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, there is still a long way to go to penetrate commercial fusion reactors to the energy market. 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. So, the 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 different energies. In this study, ( n, t) reactions for some structural fusion materials such as 27Al, 51V, 52Cr, 55Mn, and 56Fe have been investigated. The new calculations on the excitation functions of 27Al( n, t)25Mg, 51V( n, t)49Ti, 52Cr( n, t)50V, 55Mn( n, t)53Cr and 56Fe( n, t)54Mn reactions have been carried out up to 50 MeV incident neutron energy. In these calculations, the pre-equilibrium and equilibrium effects have been investigated. The pre-equilibrium calculations involve the new evaluated the geometry dependent hybrid model, hybrid model and the cascade exciton model. Equilibrium effects are calculated according to the Weisskopf-Ewing model. Also in the present work, we have calculated ( n, t) reaction cross-sections by using new evaluated semi-empirical formulas developed by Tel et al. at 14-15 MeV energy. The calculated results are discussed and compared with the experimental data taken from the literature.
National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Calculator will calculate the total magnetic field, including components (declination, inclination, horizontal intensity, northerly intensity,...
International Nuclear Information System (INIS)
Carossi, Jean-Claude
1969-02-01
A CO 2 flowrate calculator has been designed for measuring and recording the gas flow in the loops of Pegase reactor. The analog calculator applies, at every moment, Bernoulli's formula to the values that characterize the carbon dioxide flow through a nozzle. The calculator electronics is described (it includes a sampling calculator and a two-variable function generator), with its amplifiers, triggers, interpolator, multiplier, etc. Calculator operation and setting are presented
Fischer, Michael; Bell, Robert G
2014-10-21
The influence of the nature of the cation on the interaction of the silicoaluminophosphate SAPO-34 with small hydrocarbons (ethane, ethylene, acetylene, propane, propylene) is investigated using periodic density-functional theory calculations including a semi-empirical dispersion correction (DFT-D). Initial calculations are used to evaluate which of the guest-accessible cation sites in the chabazite-type structure is energetically preferred for a set of ten cations, which comprises four alkali metals (Li(+), Na(+), K(+), Rb(+)), three alkaline earth metals (Mg(2+), Ca(2+), Sr(2+)), and three transition metals (Cu(+), Ag(+), Fe(2+)). All eight cations that are likely to be found at the SII site (centre of a six-ring) are then included in the following investigation, which studies the interaction with the hydrocarbon guest molecules. In addition to the interaction energies, some trends and peculiarities regarding the adsorption geometries are analysed, and electron density difference plots obtained from the calculations are used to gain insights into the dominant interaction types. In addition to dispersion interactions, electrostatic and polarisation effects dominate for the main group cations, whereas significant orbital interactions are observed for unsaturated hydrocarbons interacting with transition metal (TM) cations. The differences between the interaction energies obtained for pairs of hydrocarbons of interest (such as ethylene-ethane and propylene-propane) deliver some qualitative insights: if this energy difference is large, it can be expected that the material will exhibit a high selectivity in the adsorption-based separation of alkene-alkane mixtures, which constitutes a problem of considerable industrial relevance. While the calculations show that TM-exchanged SAPO-34 materials are likely to exhibit a very high preference for alkenes over alkanes, the strong interaction may render an application in industrial processes impractical due to the large amount
Wu, Xin; Koslowski, Axel; Thiel, Walter
2012-07-10
In this work, we demonstrate that semiempirical quantum chemical calculations can be accelerated significantly by leveraging the graphics processing unit (GPU) as a coprocessor on a hybrid multicore CPU-GPU computing platform. Semiempirical calculations using the MNDO, AM1, PM3, OM1, OM2, and OM3 model Hamiltonians were systematically profiled for three types of test systems (fullerenes, water clusters, and solvated crambin) to identify the most time-consuming sections of the code. The corresponding routines were ported to the GPU and optimized employing both existing library functions and a GPU kernel that carries out a sequence of noniterative Jacobi transformations during pseudodiagonalization. The overall computation times for single-point energy calculations and geometry optimizations of large molecules were reduced by one order of magnitude for all methods, as compared to runs on a single CPU core.
International Nuclear Information System (INIS)
Titt, U.; Newhauser, W. D.
2005-01-01
Proton therapy facilities are shielded to limit the amount of secondary radiation to which patients, occupational workers and members of the general public are exposed. The most commonly applied shielding design methods for proton therapy facilities comprise semi-empirical and analytical methods to estimate the neutron dose equivalent. This study compares the results of these methods with a detailed simulation of a proton therapy facility by using the Monte Carlo technique. A comparison of neutron dose equivalent values predicted by the various methods reveals the superior accuracy of the Monte Carlo predictions in locations where the calculations converge. However, the reliability of the overall shielding design increases if simulation results, for which solutions have not converged, e.g. owing to too few particle histories, can be excluded, and deterministic models are being used at these locations. Criteria to accept or reject Monte Carlo calculations in such complex structures are not well understood. An optimum rejection criterion would allow all converging solutions of Monte Carlo simulation to be taken into account, and reject all solutions with uncertainties larger than the design safety margins. In this study, the optimum rejection criterion of 10% was found. The mean ratio was 26, 62% of all receptor locations showed a ratio between 0.9 and 10, and 92% were between 1 and 100. (authors)
International Nuclear Information System (INIS)
Le Thanh Xuan; Nguyen Thi Cam Thu; Tran Van Nghia; Truong Thi Hong Loan; Vo Thanh Nhon
2015-01-01
The dose distribution calculation is one of the major steps in radiotherapy. In this paper the Monte Carlo code MCNP5 has been applied for simulation 15 MV photon beams emitted from linear accelerator in a case of lung cancer of the General Hospital of Kien Giang. The settings for beam directions, field sizes and isocenter position used in MCNP5 must be the same as those in treatment plan at the hospital to ensure the results from MCNP5 are accurate. We also built a program CODIM by using MATLAB® programming software. This program was used to construct patient model from lung CT images obtained from cancer treatment cases at the General Hospital of Kien Giang and then MCNP5 code was used to simulate the delivered dose in the patient. The results from MCNP5 show that there is a difference of 5% in comparison with Prowess Panther program - a semi-empirical simulation program which is being used for treatment planning in the General Hospital of Kien Giang. The success of the work will help the planners to verify the patient dose distribution calculated from the treatment planning program being used at the hospital. (author)
Heterogeneous Calculation of {epsilon}
Energy Technology Data Exchange (ETDEWEB)
Jonsson, Alf
1961-02-15
A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of {epsilon}. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer.
Heterogeneous Calculation of ε
International Nuclear Information System (INIS)
Jonsson, Alf
1961-02-01
A heterogeneous method of calculating the fast fission factor given by Naudet has been applied to the Carlvik - Pershagen definition of ε. An exact calculation of the collision probabilities is included in the programme developed for the Ferranti - Mercury computer
International Nuclear Information System (INIS)
Woosley, S.; Fowler, W.A.
1977-09-01
CRSEC is a FORTRAN IV computer code designed for the efficient calculation of average nuclear cross sections in situations where a statistical theory of nuclear reactions is applicable and where compound nuclear formation is the dominant reaction mechanism. This code generates cross sections of roughly factor of 2 accuracy for incident particle energies in the range of 10 keV to 10 MeV for most target nuclei from magnesium to bismuth. Exceptions usually involve reactions that enter the compound nucleus at such a low energy that fewer than 10 levels are present in the ''energy window of interest.'' The incident particle must be a neutron, proton, or alpha particle, and only binary reactions resulting in the emission of a single n, p, α, or γ (cascade) are calculated. CRSEC is quite fast, a complete calculation of 12 different reactions over a grid of roughly 150 energy points and the generation of Maxwellian averaged rates taking about 30 seconds of CDC7600 time. Also the semi-empirical parameterization of nuclear properties contained in CRSEC is very general. Greater accuracy may be obtained, however, by furnishing specific low-lying excited states, level density parameterization, and nuclear strength functions. A more general version of CRSEC, called CRSECI, is available that conserves isospin properly in all reactions and allows the user to specify a given degree of isospin mixing in the highly excited states of the compound nucleus. Besides the cross section as a function of center-of-mass energy, CRSEC also generates the Maxwell--Boltzmann averaged thermonuclear reaction rate and temperature dependent nuclear partition function for a grid of temperatures from 10 8 to 10 10 0 K. Sections of this report describe in greater detail the physics employed in CRSEC and how to use the code. 2 tables
Energy Technology Data Exchange (ETDEWEB)
Nagao, Yoshiharu [Japan Atomic Energy Research Inst., Oarai, Ibaraki (Japan). Oarai Research Establishment
1998-03-01
In material testing reactors like the JMTR (Japan Material Testing Reactor) of 50 MW in Japan Atomic Energy Research Institute, the neutron flux and neutron energy spectra of irradiated samples show complex distributions. It is necessary to assess the neutron flux and neutron energy spectra of an irradiation field by carrying out the nuclear calculation of the core for every operation cycle. In order to advance core calculation, in the JMTR, the application of MCNP to the assessment of core reactivity and neutron flux and spectra has been investigated. In this study, in order to reduce the time for calculation and variance, the comparison of the results of the calculations by the use of K code and fixed source and the use of Weight Window were investigated. As to the calculation method, the modeling of the total JMTR core, the conditions for calculation and the adopted variance reduction technique are explained. The results of calculation are shown. Significant difference was not observed in the results of neutron flux calculations according to the difference of the modeling of fuel region in the calculations by K code and fixed source. The method of assessing the results of neutron flux calculation is described. (K.I.)
Electronics Environmental Benefits Calculator
U.S. Environmental Protection Agency — The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase,...
Electrical installation calculations basic
Kitcher, Christopher
2013-01-01
All the essential calculations required for basic electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practice. A step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3Fo
Electrical installation calculations advanced
Kitcher, Christopher
2013-01-01
All the essential calculations required for advanced electrical installation workThe Electrical Installation Calculations series has proved an invaluable reference for over forty years, for both apprentices and professional electrical installation engineers alike. The book provides a step-by-step guide to the successful application of electrical installation calculations required in day-to-day electrical engineering practiceA step-by-step guide to everyday calculations used on the job An essential aid to the City & Guilds certificates at Levels 2 and 3For apprentices and electrical installatio
Radar Signature Calculation Facility
Federal Laboratory Consortium — FUNCTION: The calculation, analysis, and visualization of the spatially extended radar signatures of complex objects such as ships in a sea multipath environment and...
Waste Package Lifting Calculation
International Nuclear Information System (INIS)
H. Marr
2000-01-01
The objective of this calculation is to evaluate the structural response of the waste package during the horizontal and vertical lifting operations in order to support the waste package lifting feature design. The scope of this calculation includes the evaluation of the 21 PWR UCF (pressurized water reactor uncanistered fuel) waste package, naval waste package, 5 DHLW/DOE SNF (defense high-level waste/Department of Energy spent nuclear fuel)--short waste package, and 44 BWR (boiling water reactor) UCF waste package. Procedure AP-3.12Q, Revision 0, ICN 0, calculations, is used to develop and document this calculation
International Nuclear Information System (INIS)
Trkov, A.; Ravnik, M.; Zeleznik, N.
1992-01-01
Functional description of the programme package Cord-2 for PWR core design calculations is presented. Programme package is briefly described. Use of the package and calculational procedures for typical core design problems are treated. Comparison of main results with experimental values is presented as part of the verification process. (author) [sl
Uneconomical top calculation method
International Nuclear Information System (INIS)
De Noord, M.; Vanm Sambeek, E.J.W.
2003-08-01
The methodology used to calculate the financial gap of renewable electricity sources and technologies is described. This methodology is used for calculating the production subsidy levels (MEP subsidies) for new renewable electricity projects in 2004 and 2005 in the Netherlands [nl
Dose calculation for electrons
International Nuclear Information System (INIS)
Hirayama, Hideo
1995-01-01
The joint working group of ICRP/ICRU is advancing the works of reviewing the ICRP publication 51 by investigating the data related to radiation protection. In order to introduce the 1990 recommendation, it has been demanded to carry out calculation for neutrons, photons and electrons. As for electrons, EURADOS WG4 (Numerical Dosimetry) rearranged the data to be calculated at the meeting held in PTB Braunschweig in June, 1992, and the question and request were presented by Dr. J.L. Chartier, the responsible person, to the researchers who are likely to undertake electron transport Monte Carlo calculation. The author also has carried out the requested calculation as it was the good chance to do the mutual comparison among various computation codes regarding electron transport calculation. The content that the WG requested to calculate was the absorbed dose at depth d mm when parallel electron beam enters at angle α into flat plate phantoms of PMMA, water and ICRU4-element tissue, which were placed in vacuum. The calculation was carried out by the versatile electron-photon shower computation Monte Carlo code, EGS4. As the results, depth dose curves and the dependence of absorbed dose on electron energy, incident angle and material are reported. The subjects to be investigated are pointed out. (K.I.)
International Nuclear Information System (INIS)
Govoni, Marco; Argonne National Lab., Argonne, IL; Galli, Giulia; Argonne National Lab., Argonne, IL
2015-01-01
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm, which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. The newly developed technique was applied to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons
Radioactive cloud dose calculations
International Nuclear Information System (INIS)
Healy, J.W.
1984-01-01
Radiological dosage principles, as well as methods for calculating external and internal dose rates, following dispersion and deposition of radioactive materials in the atmosphere are described. Emphasis has been placed on analytical solutions that are appropriate for hand calculations. In addition, the methods for calculating dose rates from ingestion are discussed. A brief description of several computer programs are included for information on radionuclides. There has been no attempt to be comprehensive, and only a sampling of programs has been selected to illustrate the variety available
Handout on shielding calculation
International Nuclear Information System (INIS)
Heilbron Filho, P.F.L.
1991-01-01
In order to avoid the difficulties of the radioprotection supervisors in the tasks related to shielding calculations, is presented in this paper the basic concepts of shielding theory. It also includes exercises and examples. (author)
Unit Cost Compendium Calculations
U.S. Environmental Protection Agency — The Unit Cost Compendium (UCC) Calculations raw data set was designed to provide for greater accuracy and consistency in the use of unit costs across the USEPA...
PHYSICOCHEMICAL PROPERTY CALCULATIONS
Computer models have been developed to estimate a wide range of physical-chemical properties from molecular structure. The SPARC modeling system approaches calculations as site specific reactions (pKa, hydrolysis, hydration) and `whole molecule' properties (vapor pressure, boilin...
Magnetic Field Grid Calculator
National Oceanic and Atmospheric Administration, Department of Commerce — The Magnetic Field Properties Calculator will computes the estimated values of Earth's magnetic field(declination, inclination, vertical component, northerly...
Intercavitary implants dosage calculation
International Nuclear Information System (INIS)
Rehder, B.P.
The use of spacial geometry peculiar to each treatment for the attainment of intercavitary and intersticial implants dosage calculation is presented. The study is made in patients with intercavitary implants by applying a modified Manchester technique [pt
Casio Graphical Calculator Project.
Stott, Nick
2001-01-01
Shares experiences of a project aimed at developing and refining programs written on a Casio FX9750G graphing calculator. Describes in detail some programs used to develop mental strategies and problem solving skills. (MM)
Small portable speed calculator
Burch, J. L.; Billions, J. C.
1973-01-01
Calculator is adapted stopwatch calibrated for fast accurate measurement of speeds. Single assembled unit is rugged, self-contained, and relatively inexpensive to manufacture. Potential market includes automobile-speed enforcement, railroads, and field-test facilities.
DEFF Research Database (Denmark)
Frederiksen, Morten
2014-01-01
Williamson’s characterisation of calculativeness as inimical to trust contradicts most sociological trust research. However, a similar argument is found within trust phenomenology. This paper re-investigates Williamson’s argument from the perspective of Løgstrup’s phenomenological theory of trust....... Contrary to Williamson, however, Løgstrup’s contention is that trust, not calculativeness, is the default attitude and only when suspicion is awoken does trust falter. The paper argues that while Williamson’s distinction between calculativeness and trust is supported by phenomenology, the analysis needs...... to take actual subjective experience into consideration. It points out that, first, Løgstrup places trust alongside calculativeness as a different mode of engaging in social interaction, rather conceiving of trust as a state or the outcome of a decision-making process. Secondly, the analysis must take...
Hiatt, Arthur A.
1987-01-01
Ten activities that give learners in grades 5-8 a chance to explore mathematics with calculators are provided. The activity cards involve such topics as odd addends, magic squares, strange projects, and conjecturing rules. (MNS)
IRIS core criticality calculations
International Nuclear Information System (INIS)
Jecmenica, R.; Trontl, K.; Pevec, D.; Grgic, D.
2003-01-01
Three-dimensional Monte Carlo computer code KENO-VI of CSAS26 sequence of SCALE-4.4 code system was applied for pin-by-pin calculations of the effective multiplication factor for the first cycle IRIS reactor core. The effective multiplication factors obtained by the above mentioned Monte Carlo calculations using 27-group ENDF/B-IV library and 238-group ENDF/B-V library have been compared with the effective multiplication factors achieved by HELIOS/NESTLE, CASMO/SIMULATE, and modified CORD-2 nodal calculations. The results of Monte Carlo calculations are found to be in good agreement with the results obtained by the nodal codes. The discrepancies in effective multiplication factor are typically within 1%. (author)
Current interruption transients calculation
Peelo, David F
2014-01-01
Provides an original, detailed and practical description of current interruption transients, origins, and the circuits involved, and how they can be calculated Current Interruption Transients Calculationis a comprehensive resource for the understanding, calculation and analysis of the transient recovery voltages (TRVs) and related re-ignition or re-striking transients associated with fault current interruption and the switching of inductive and capacitive load currents in circuits. This book provides an original, detailed and practical description of current interruption transients, origins,
Source and replica calculations
International Nuclear Information System (INIS)
Whalen, P.P.
1994-01-01
The starting point of the Hiroshima-Nagasaki Dose Reevaluation Program is the energy and directional distributions of the prompt neutron and gamma-ray radiation emitted from the exploding bombs. A brief introduction to the neutron source calculations is presented. The development of our current understanding of the source problem is outlined. It is recommended that adjoint calculations be used to modify source spectra to resolve the neutron discrepancy problem
Shielding calculations using FLUKA
International Nuclear Information System (INIS)
Yamaguchi, Chiri; Tesch, K.; Dinter, H.
1988-06-01
The dose equivalent on the surface of concrete shielding has been calculated using the Monte Carlo code FLUKA86 for incident proton energies from 10 to 800 GeV. The results have been compared with some simple equations. The value of the angular dependent parameter in Moyer's equation has been calculated from the locations where the values of the maximum dose equivalent occur. (author)
Charge calculation studies done on a single walled carbon nanotube using MOPAC
Negi, S.; Bhartiya, Vivek Kumar; Chaturvedi, S.
2018-04-01
Dipole symmetry of induced charges on DWNTs are required for their application as a nanomotor. Earlier a molecular dynamics analysis was performed for a double-walled carbon-nanotube based motor driven by an externally applied sinusoidally varying electric field. One of the ways to get such a system is chemical or end functionalization, which promises to accomplish this specific and rare configuration of the induced charges on the surface of the carbon nanotube (CNT). CNTs are also a promising system for attaching biomolecules for bio-related applications. In an earlier work, ab initio calculations were done to study the electronic and structural properties of the groups -COOH, -OH, -NH2 and -CONH2 functionalized to an (8, 0) SWNT. The systems were shown to have a very stable interaction with the CNTs. The exterior surface of the SWNT is found to be reactive to NH2 (amidogen). In this work, charge calculations are done on a CNT using MOPAC, which is a semi empirical quantum chemistry software package. As a first step, we calculate the effect of NH2 functionalization to a (5,0) SWNT of infinite length. The symmetric charge distribution of the bare SWNT is observed to be disturbed on addition of a single NH2 in the close proximity of the SWNT. A net positive and opposite charge is observed to be induced on the opposite sides of the nanotube circumference, which is, in turn, imperative for the nanomotor applications. The minimum and maximum value of the charge on any atom is observed to increase from - 0.3 to 0.6 and from - 0.3 to - 1.8 electronic charge as compared to the bare SWNT. This fluctuation of the surface charge to larger values than bare CNT, can be attributed to the coulomb repulsion between NH2 and the rest of the charge on the surface which results into minimizing the total energy of the system. No such opposite polarity of charges are observed on adding NH2 to each ring of the SWNT implying addition of a single amidogen to be the most appropriate
A COMPARISON OF MEASURED AND CALCULATED GAMMA RAY ATTENUATION FOR A COMMON COUNTING GEOMETRY
International Nuclear Information System (INIS)
Gaylord, R F
2004-01-01
In order to perform quantitative gamma spectroscopy, it is necessary to know the sample-specific detection efficiency for photons as a function of energy. The detection efficiency, along with the branching ratio for the isotope and gamma ray of interest, is used to convert observed counts/second to actual disintegrations/second, and, hence, has a large effect on the accuracy of the measurement. In cases where the geometry of the source is simple and reproducible, such as a point source, small vial of solid, or jar of liquid, geometry-specific standards may be counted to determine the detection efficiency. In cases where the samples are large, irregular, or unique, this method generally cannot be used. For example, it is impossible to obtain a NIST-traceable standard glovebox or 55-gallon drum. In these cases, a combination of measured absolute detector efficiency and calculated sample-specific correction factors is commonly used. The correction factors may be calculated via Monte Carlo simulation of the item (the method used by Canberra's ISOCS system), or via semi-empirical calculation of matrix and container attenuations based on the thickness and composition of the container and radioactive matrix (ISOTOPIC by EG and G Ortec uses this method). The accuracy of these correction factors for specific geometries is often of vital interest when assessing the quality of gamma spectroscopy data. During the Building 251 Risk-Reduction Project, over 100 samples of high activity actinides will be characterized via gamma spectroscopy, typically without removing the material from the current storage containers. Most of the radioactive materials in B-251 are stored in cylindrical stainless steel canisters (called USV containers, after the Underground Storage Vaults they are commonly stored in), 13 cm in diameter, by 28 cm high, with walls that are 1.8 mm thick. While the actual samples have a variety of configurations inside the USV container, a very common configuration is
A deterministic partial differential equation model for dose calculation in electron radiotherapy.
Duclous, R; Dubroca, B; Frank, M
2010-07-07
High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g.Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung
A deterministic partial differential equation model for dose calculation in electron radiotherapy
Duclous, R.; Dubroca, B.; Frank, M.
2010-07-01
High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g. Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung
Uncertainty calculations made easier
International Nuclear Information System (INIS)
Hogenbirk, A.
1994-07-01
The results are presented of a neutron cross section sensitivity/uncertainty analysis performed in a complicated 2D model of the NET shielding blanket design inside the ITER torus design, surrounded by the cryostat/biological shield as planned for ITER. The calculations were performed with a code system developed at ECN Petten, with which sensitivity/uncertainty calculations become relatively simple. In order to check the deterministic neutron transport calculations (performed with DORT), calculations were also performed with the Monte Carlo code MCNP. Care was taken to model the 2.0 cm wide gaps between two blanket segments, as the neutron flux behind the vacuum vessel is largely determined by neutrons streaming through these gaps. The resulting neutron flux spectra are in excellent agreement up to the end of the cryostat. It is noted, that at this position the attenuation of the neutron flux is about 1 l orders of magnitude. The uncertainty in the energy integrated flux at the beginning of the vacuum vessel and at the beginning of the cryostat was determined in the calculations. The uncertainty appears to be strongly dependent on the exact geometry: if the gaps are filled with stainless steel, the neutron spectrum changes strongly, which results in an uncertainty of 70% in the energy integrated flux at the beginning of the cryostat in the no-gap-geometry, compared to an uncertainty of only 5% in the gap-geometry. Therefore, it is essential to take into account the exact geometry in sensitivity/uncertainty calculations. Furthermore, this study shows that an improvement of the covariance data is urgently needed in order to obtain reliable estimates of the uncertainties in response parameters in neutron transport calculations. (orig./GL)
Directory of Open Access Journals (Sweden)
Basso Ernani A.
2001-01-01
Full Text Available Axial-equatorial conformational proportions for cyclohexyl-N,N-dimethyl carbamate have been measured, for the first time, by the Eliel method, ¹H and 13C dynamic nuclear magnetic resonance (DNMR. The results were compared against those determined by theoretical calculations. By the Eliel method at least five experimentally independent measureables were used in CCl4, CDCl3 and CD3CN. The ¹H and 13C low temperature experiments were performed in CF2Br2/CD2Cl2 . Semiempirical methods MNDO, AM1 and PM3 and ab initio molecular orbital calculations at the HF/STO-3G and HF/6-31G(d,p levels have been performed on the axial and equatorial conformers populations. All applied methods correctly predict the equatorial conformer preference over the axial one. The resulting equatorial preferences determined by NMR data and theoretical calculations are in good agreement.
Wisniewski, H.; Gourdain, P.-A.
2017-10-01
APOLLO is an online, Linux based plasma calculator. Users can input variables that correspond to their specific plasma, such as ion and electron densities, temperatures, and external magnetic fields. The system is based on a webserver where a FastCGI protocol computes key plasma parameters including frequencies, lengths, velocities, and dimensionless numbers. FastCGI was chosen to overcome security problems caused by JAVA-based plugins. The FastCGI also speeds up calculations over PHP based systems. APOLLO is built upon the WT library, which turns any web browser into a versatile, fast graphic user interface. All values with units are expressed in SI units except temperature, which is in electron-volts. SI units were chosen over cgs units because of the gradual shift to using SI units within the plasma community. APOLLO is intended to be a fast calculator that also provides the user with the proper equations used to calculate the plasma parameters. This system is intended to be used by undergraduates taking plasma courses as well as graduate students and researchers who need a quick reference calculation.
Greenwood, Eric, II; Schmitz, Fredric H.
2010-01-01
A new physics-based parameter identification method for rotor harmonic noise sources is developed using an acoustic inverse simulation technique. This new method allows for the identification of individual rotor harmonic noise sources and allows them to be characterized in terms of their individual non-dimensional governing parameters. This new method is applied to both wind tunnel measurements and ground noise measurements of two-bladed rotors. The method is shown to match the parametric trends of main rotor Blade-Vortex Interaction (BVI) noise, allowing accurate estimates of BVI noise to be made for operating conditions based on a small number of measurements taken at different operating conditions.
Semi-empirical device model for Cu{sub 2}ZnSn(S,Se){sub 4} solar cells
Energy Technology Data Exchange (ETDEWEB)
Gokmen, Tayfun; Gunawan, Oki; Mitzi, David B. [IBM T. J. Watson Research Center, Yorktown Heights, New York 10598 (United States)
2014-07-21
We present a device model for the hydrazine processed kesterite Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) solar cell with a world record efficiency of ∼12.6%. Detailed comparison of the simulation results, performed using wxAMPS software, to the measured device parameters shows that our model captures the vast majority of experimental observations, including V{sub OC}, J{sub SC}, FF, and efficiency under normal operating conditions, and temperature vs. V{sub OC}, sun intensity vs. V{sub OC}, and quantum efficiency. Moreover, our model is consistent with material properties derived from various techniques. Interestingly, this model does not have any interface defects/states, suggesting that all the experimentally observed features can be accounted for by the bulk properties of CZTSSe. An electrical (mobility) gap that is smaller than the optical gap is critical to fit the V{sub OC} data. These findings point to the importance of tail states in CZTSSe solar cells.
The semi-empirical tight-binding model for carbon allotropes “between diamond and graphite”
Energy Technology Data Exchange (ETDEWEB)
Lytovchenko, V.; Kurchak, A.; Strikha, M., E-mail: maksym-strikha@hotmail.com [Institute of Semiconductor Physics, NAS of Ukraine, Pr. Nauky 41, Kyiv 03028 (Ukraine)
2014-06-28
The new carbon allotropes “between diamond and graphite” have come under intensive examination during the last decade due to their numerous technical applications. The modification of energy gap in thin films of these allotropes was studied experimentally using optical methods. The proposed simple model of carbon clusters with variable lengths of chemical bonds allows us to imitate the transfer from diamond and diamond-like to graphite-like structures, as well as the corresponding modification of hybridization sp{sup 3}/sp{sup 2} for diamond-like and sp{sub z} for graphite-like phases. This enables us to estimate various allotropes parameters, like the gap E{sub g}, energies of valence E{sub v}, and conduction E{sub c} band edges, and the value of electronic affinity, i.e., optical work function X, which are all of practical importance. The obtained estimations correspond to the experimental data.
DEFF Research Database (Denmark)
Shojaee Nasirabadi, Parizad; Conseil, Helene; Mohanty, Sankhya
2016-01-01
Electronic systems are exposed to harsh environmental conditions such as high humidity in many applications. Moisture transfer into electronic enclosures and condensation can cause several problems as material degradation and corrosion. Therefore, it is important to control the moisture content...... and the relative humidity inside electronic enclosures. In this work, moisture transfer into a typical polycarbonate electronic enclosure with a cylindrical shape opening is studied. The effects of four influential parameters namely, initial relative humidity inside the enclosure, radius and length of the opening...... and temperature are studied. A set of experiments are done based on a fractional factorial design in order to estimate the time constant for moisture transfer into the enclosure by fitting the experimental data to an analytical quasi-steady-state model. According to the statistical analysis, temperature...
Tomar, Kiledar S.; Kumar, Shashi; Tolpekin, Valentyn A.; Joshi, Sushil K.
2016-05-01
Forests act as sink of carbon and as a result maintains carbon cycle in atmosphere. Deforestation leads to imbalance in global carbon cycle and changes in climate. Hence estimation of forest biophysical parameter like biomass becomes a necessity. PolSAR has the ability to discriminate the share of scattering element like surface, double bounce and volume scattering in a single SAR resolution cell. Studies have shown that volume scattering is a significant parameter for forest biophysical characterization which mainly occurred from vegetation due to randomly oriented structures. This random orientation of forest structure causes shift in orientation angle of polarization ellipse which ultimately disturbs the radar signature and shows overestimation of volume scattering and underestimation of double bounce scattering after decomposition of fully PolSAR data. Hybrid polarimetry has the advantage of zero POA shift due to rotational symmetry followed by the circular transmission of electromagnetic waves. The prime objective of this study was to extract the potential of Hybrid PolSAR and fully PolSAR data for AGB estimation using Extended Water Cloud model. Validation was performed using field biomass. The study site chosen was Barkot Forest, Uttarakhand, India. To obtain the decomposition components, m-alpha and Yamaguchi decomposition modelling for Hybrid and fully PolSAR data were implied respectively. The RGB composite image for both the decomposition techniques has generated. The contribution of all scattering from each plot for m-alpha and Yamaguchi decomposition modelling were extracted. The R2 value for modelled AGB and field biomass from Hybrid PolSAR and fully PolSAR data were found 0.5127 and 0.4625 respectively. The RMSE for Hybrid and fully PolSAR between modelled AGB and field biomass were 63.156 (t ha-1) and 73.424 (t ha-1) respectively. On the basis of RMSE and R2 value, this study suggests Hybrid PolSAR decomposition modelling to retrieve scattering element for AGB estimation from forest.
Energy Technology Data Exchange (ETDEWEB)
Lopez-Pino, N.; Padilla-Cabal, F.; Garcia-Alvarez, J. A.; Vazquez, L.; D' Alessandro, K.; Correa-Alfonso, C. M. [Departamento de Fisica Nuclear, Instituto Superior de Tecnologia y Ciencias Aplicadas (InSTEC) Ave. Salvador Allende y Luaces. Quinta de los Molinos. Habana 10600. A.P. 6163, La Habana (Cuba); Godoy, W.; Maidana, N. L.; Vanin, V. R. [Laboratorio do Acelerador Linear, Instituto de Fisica - Universidade de Sao Paulo Rua do Matao, Travessa R, 187, 05508-900, SP (Brazil)
2013-05-06
A detailed characterization of a X-ray Si(Li) detector was performed to obtain the energy dependence of efficiency in the photon energy range of 6.4 - 59.5 keV, which was measured and reproduced by Monte Carlo (MC) simulations. Significant discrepancies between MC and experimental values were found when the manufacturer parameters of the detector were used in the simulation. A complete Computerized Tomography (CT) detector scan allowed to find the correct crystal dimensions and position inside the capsule. The computed efficiencies with the resulting detector model differed with the measured values no more than 10% in most of the energy range.
Parallel of semi-empirical results simulated by MCNP of X-ray spectra with a semiconductor
International Nuclear Information System (INIS)
Santos, L.R.; Vivolo, V.; Potiens, M.P.A.; Navarro, M.V.T.; Santos, W.S.
2016-01-01
The aim of this study was to use the MCNPX radiation transport code to simulate X-ray spectra generated by a constant voltage system in a CdTe semiconductor detector. As part of the validation process, we obtained a series of experimental spectra. Comparatively, in all cases there is a good correlation between the two spectra. There were no statistically significant differences between the experimental results with the simulated. (author)
Schmeitz, A.J.C.
2004-01-01
Nowadays virtual prototyping tools play an important part in the development of vehicles. For studying the dynamics of a vehicle, complex vehicle models are required that are composed of several accurately modelled components. As the tyre constitutes the only contact between the vehicle and the road
Lebedeff, S. A.; Hameed, S.
1975-01-01
The problem investigated can be solved exactly in a simple manner if the equations are written in terms of a similarity variable. The exact solution is used to explore two questions of interest in the modelling of urban air pollution, taking into account the distribution of surface concentration downwind of an area source and the distribution of concentration with height.
International Nuclear Information System (INIS)
Noguchi, M.; Takeda, K.; Higuchi, H.
1981-01-01
A method of γ-ray efficiency determination for extended (plane or bulk) samples based on numerical integration of point source efficiency is studied. The proposed method is widely applicable to samples of various shapes and materials. The geometrical factor in the peak efficiency can easily be corrected for by simply changing the integration region, and γ-ray self-absorption is also corrected by the absorption coefficients for the sample matrix. (author)
Energy Technology Data Exchange (ETDEWEB)
Kaczmarczyk, Maria; Lason, Lech [Division of Nuclear Physics, University of Lodz, ul Pomorska 149/153, 90-236 Lodz (Poland)
2006-04-01
This paper presents a function describing the dependence of the neutron resonance level density {rho} on the neutron number N in the target nucleus. The function describes quite well, with an accuracy of one order, the experimental data for 284 nuclides. Moreover, it adequately describes the general tendency and shell model effects for magic nuclei and for nuclei close to magic ones. The achieved agreement between the values obtained from the proposed description and the experimental data {rho}{sub exp} can be improved if the {rho}{sub exp} values are normalized energetically and reduced to a narrow range of angular momentum J.
Pollack, J. B.; Cuzzi, J. N.
1980-01-01
An approximate method is proposed for evaluating the interaction of randomly oriented, nonspherical particles with the total intensity component of electromagnetic radiation. When the particle size parameter, x, the ratio of particle circumference to wavelength, is less than some upper bound x(o) (about 5), Mie theory is used. For x greater than x(o), the interaction is divided into three components: diffraction, external reflection, and transmission. Physical optics theory is used to obtain the first of these components; geometrical optics theory is applied to the second; and a simple parameterization is employed for the third. The predictions of this theory are found to be in very good agreement with laboratory measurements for a wide variety of particle shapes, sizes, and refractive indexes. Limitations of the theory are also noted.
Semi-empirical relationship between the hardness, grain size and mean free path of WC-Co
CSIR Research Space (South Africa)
Makhele-Lekala, L
2001-01-01
Full Text Available , grain size of WC and mean free path in Co was obtained. It was found that the empirical formula fitted our measured hardness well. However, when used against results of other researchers, it did not reproduce them satisfactorily at values higher than...
Strategy for magnetic resonance imaging of the head: results of a semi-empirical model. Part 1
International Nuclear Information System (INIS)
Droege, R.T.; Wiener, S.N.; Rzeszotarski, M.S.
1984-01-01
This paper is an introduction to lesion detection problems of MR. A mathematical model previously developed for normal anatomy has been extended to predict the appearance of any hypothetical lesion in magnetic (MR) images of the head. The model is applied to selected clinical images to demonstrate the loss of lesion visibility attributable to ''crossover'' and ''boundary effect.'' The model is also used to explain the origins of these problems, and to demonstrate that appropriate gray-scale manipulations can remedy these problems
International Nuclear Information System (INIS)
Arayro, Jack
2015-01-01
Uranium dioxide UO_2 is the standard fuel in nuclear pressurized water reactors (PWR). During the operation of the reactor the fuel pellets undergo thermal and mechanical stresses. For this reason it is very important to understand these thermomechanical properties of this system both in normal operation conditions and accidental situations (300 to 2000 K). During fission reactions of uranium, rare gases such as xenon are produced within the fuel. Due to their low solubility, these gases will either be released or form intra- and inter-granular bubbles inside the UO_2. The presence of these bubbles in the fuel has an impact on the thermomechanical properties of the latter. We focus in this thesis on the study of intragranular bubbles and their impact on the thermomechanical properties of UO_2, through modeling at the atomic scale. At this scale, intragranular bubbles take the shape of an octahedron, presenting mainly (111) and (100) facets. Given the complexity of the study of the stability of this octahedron, we have simplified the problem in order to study it in a more systematic way and to decouple the various effects. First, the stability of (100) and (111) extended surfaces of UO_2 and microstructural modifications generated by their relaxation were studied. In a second step, we determined adsorption isotherms of xenon on these relaxed surfaces, and compared them to the incorporation ones inside an empty box in order to isolate surface effects. A specific attention has been given to the microstructure of xenon in these systems. Finally, an analysis of the mechanical properties (pressure and stress profiles near by the surface) was achieved in order to get the pertinent quantities that will fed-up micromechanical models at higher scale. (author)
International Nuclear Information System (INIS)
Titus, J.L.; Wheatley, C.F.; Burton, D.I.; Mouret, I.; Allenspach, M.; Brews, J.; Schrimpf, R.; Galloway, K.; Pease, R.L.
1995-01-01
This paper investigates the role that the gate oxide thickness (T ox ) plays on the gate and drain failure threshold voltages required to induce the onset of single-event gate rupture (SEGR). The impact of gate oxide thickness on SEGR is experimentally determined from vertical power metal-oxide semiconductor field-effect transistors (MOSFETs) having identical process and design parameters, except for the gate oxide thickness. Power MOSFETs from five variants were specially fabricated with nominal gate oxide thicknesses of 30, 50, 70, 100, and 150 nm. Devices from each variant were characterized to mono-energetic ion beams of Nickel, Bromine, Iodine, and Gold, Employing different bias conditions, failure thresholds for the onset of SEGR were determined for each oxide thickness. Applying these experimental test results, the previously published empirical expression is extended to include the effects of gate oxide thickness. In addition, observations of ion angle, temperature, cell geometry, channel conductivity, and curvature at high drain voltages are briefly discussed
Daylight calculations in practice
DEFF Research Database (Denmark)
Iversen, Anne; Roy, Nicolas; Hvass, Mette
The aim of the project was to obtain a better understanding of what daylight calculations show and also to gain knowledge of how the different daylight simulation programs perform compared with each other. Experience has shown that results for the same room, obtained from two daylight simulation...... programs can give different results. This can be due to restrictions in the program itself and/or be due to the skills of the persons setting up the models. This is crucial as daylight calculations are used to document that the demands and recommendations to daylight levels outlined by building authorities....... The aim of the project was to obtain a better understanding of what daylight calculations show and also to gain knowledge of how the different daylight simulation programs perform compared with each other. Furthermore the aim was to provide knowledge of how to build up the 3D models that were...
Salgado, C A; Salgado, Carlos A.; Wiedemann, Urs Achim
2003-01-01
We calculate the probability (``quenching weight'') that a hard parton radiates an additional energy fraction due to scattering in spatially extended QCD matter. This study is based on an exact treatment of finite in-medium path length, it includes the case of a dynamically expanding medium, and it extends to the angular dependence of the medium-induced gluon radiation pattern. All calculations are done in the multiple soft scattering approximation (Baier-Dokshitzer-Mueller-Peign\\'e-Schiff--Zakharov ``BDMPS-Z''-formalism) and in the single hard scattering approximation (N=1 opacity approximation). By comparison, we establish a simple relation between transport coefficient, Debye screening mass and opacity, for which both approximations lead to comparable results. Together with this paper, a CPU-inexpensive numerical subroutine for calculating quenching weights is provided electronically. To illustrate its applications, we discuss the suppression of hadronic transverse momentum spectra in nucleus-nucleus colli...
Three recent TDHF calculations
International Nuclear Information System (INIS)
Weiss, M.S.
1981-05-01
Three applications of TDHF are discussed. First, vibrational spectra of a post grazing collision 40 Ca nucleus is examined and found to contain many high energy components, qualitatively consistent with recent Orsay experiments. Second, the fusion cross section in energy and angular momentum are calculated for 16 O + 24 Mg to exhibit the parameters of the low l window for this system. A sensitivity of the fusion cross section to the effective two body potential is discussed. Last, a preliminary analysis of 86 Kr + 139 La at E/sub lab/ = 505 MeV calculated in the frozen approximation is displayed, compared to experiment and discussed
Fission neutron multiplicity calculations
International Nuclear Information System (INIS)
Maerten, H.; Ruben, A.; Seeliger, D.
1991-01-01
A model for calculating neutron multiplicities in nuclear fission is presented. It is based on the solution of the energy partition problem as function of mass asymmetry within a phenomenological approach including temperature-dependent microscopic energies. Nuclear structure effects on fragment de-excitation, which influence neutron multiplicities, are discussed. Temperature effects on microscopic energy play an important role in induced fission reactions. Calculated results are presented for various fission reactions induced by neutrons. Data cover the incident energy range 0-20 MeV, i.e. multiple chance fission is considered. (author). 28 refs, 13 figs
Lattice cell burnup calculation
International Nuclear Information System (INIS)
Pop-Jordanov, J.
1977-01-01
Accurate burnup prediction is a key item for design and operation of a power reactor. It should supply information on isotopic changes at each point in the reactor core and the consequences of these changes on the reactivity, power distribution, kinetic characters, control rod patterns, fuel cycles and operating strategy. A basic stage in the burnup prediction is the lattice cell burnup calculation. This series of lectures attempts to give a review of the general principles and calculational methods developed and applied in this area of burnup physics
Energy Technology Data Exchange (ETDEWEB)
Trkov, A; Ravnik, M; Zeleznik, N [Inst. Jozef Stefan, Ljubljana (Slovenia)
1992-07-01
Functional description of the programme package Cord-2 for PWR core design calculations is presented. Programme package is briefly described. Use of the package and calculational procedures for typical core design problems are treated. Comparison of main results with experimental values is presented as part of the verification process. (author) [Slovenian] Opisali smo programski paket CORD-2, ki se uporablja pri projektnih izracunih sredice pri upravljanju tlacnovodnega reaktorja. Prikazana je uporaba paketa in racunskih postopkov za tipicne probleme, ki nastopajo pri projektiranju sredice. Primerjava glavnih rezultatov z eksperimentalnimi vrednostmi je predstavljena kot del preveritvenega procesa. (author)
Mueller, R. W.; Beyer, H. G.; Cros, S.; Dagestad, K. F.; Dumortier, D.; Ineichen, P.; Hammer, A.; Heinemann, D.; Kuhlemann, R.; Olseth, J. A.; Piernavieja, G.; Reise, C.; Schroedter, M.; Skartveit, A.; Wald, L.
1-University of Oldenburg, 2-University of Appl. Sciences Magdeburg, 3-Ecole des Mines de Paris, 4-University of Bergen, 5-Ecole Nationale des Travaux Publics de l'Etat, 6-University of Geneva, 7-Instituto Tecnologico de Canarias, 8-Fraunhofer Institute for Solar Energy Systems, 9-German Aerospace Center Geostationary satellites such as Meteosat provide cloud information with a high spatial and temporal resolution. Such satellites are therefore not only useful for weather fore- casting, but also for the estimation of solar irradiance since the knowledge of the light reflected by clouds is the basis for the calculation of the transmitted light. Additionally an the knowledge of atmospheric parameters involved in scattering and absorption of the sunlight is necessary for an accurate calculation of the solar irradiance. An accurate estimation of the downward solar irradiance is not only of particular im- portance for the assessment of the radiative forcing of the climate system, but also necessary for an efficient planning and operation of solar energy systems. Currently, most of the operational calculation schemes for solar irradiance are semi- empirical. They use cloud information from the current Meteosat satellite and clima- tologies of atmospheric parameters e.g. turbidity (aerosols and water vapor). The Me- teosat Second Generation satellites (MSG, to be launched in 2002) will provide not only a higher spatial and temporal resolution, but also the potential for the retrieval of atmospheric parameters such as ozone, water vapor and with restrictions aerosols. With this more detailed knowledge about atmospheric parameters it is evident to set up a new calculation scheme based on radiative transfer models using the retrieved atmospheric parameters as input. Unfortunately the possibility of deriving aerosol in- formation from MSG data is limited. As a cosequence the use of data from additional satellite instruments ( e.g. GOME/ATSR-2) is neeeded. Within this
Allswang, John M.
1986-01-01
This article provides two short microcomputer gradebook programs. The programs, written in BASIC for the IBM-PC and Apple II, provide statistical information about class performance and calculate grades either on a normal distribution or based on teacher-defined break points. (JDH)
Cardiovascular risk calculation
African Journals Online (AJOL)
James A. Ker
2014-08-20
Aug 20, 2014 ... smoking and elevated blood sugar levels (diabetes mellitus). These risk ... These are risk charts, e.g. FRS, a non-laboratory-based risk calculation, and ... for hard cardiovascular end-points, such as coronary death, myocardial ...
International Nuclear Information System (INIS)
Simonkova, J.
1988-01-01
The problems are summed up of the dynamic calculation of cooling towers with forced and natural air draft. The quantities and relations are given characterizing the simultaneous exchange of momentum, heat and mass in evaporative water cooling by atmospheric air in the packings of cooling towers. The method of solution is clarified in the calculation of evaporation criteria and thermal characteristics of countercurrent and cross current cooling systems. The procedure is demonstrated of the calculation of cooling towers, and correction curves and the effect assessed of the operating mode at constant air number or constant outlet air volume flow on their course in ventilator cooling towers. In cooling towers with the natural air draft the flow unevenness is assessed of water and air relative to its effect on the resulting cooling efficiency of the towers. The calculation is demonstrated of thermal and resistance response curves and cooling curves of hydraulically unevenly loaded towers owing to the water flow rate parameter graded radially by 20% along the cross-section of the packing. Flow rate unevenness of air due to wind impact on the outlet air flow from the tower significantly affects the temperatures of cooled water in natural air draft cooling towers of a design with lower demands on aerodynamics, as early as at wind velocity of 2 m.s -1 as was demonstrated on a concrete example. (author). 11 figs., 10 refs
Hypervelocity impact cratering calculations
Maxwell, D. E.; Moises, H.
1971-01-01
A summary is presented of prediction calculations on the mechanisms involved in hypervelocity impact cratering and response of earth media. Considered are: (1) a one-gram lithium-magnesium alloys impacting basalt normally at 6.4 km/sec, and (2) a large terrestrial impact corresponding to that of Sierra Madera.
Languages for structural calculations
International Nuclear Information System (INIS)
Thomas, J.B.; Chambon, M.R.
1988-01-01
The differences between human and computing languages are recalled. It is argued that they are to some extent structured in antagonistic ways. Languages in structural calculation, in the past, present, and future, are considered. The contribution of artificial intelligence is stressed [fr
Energy Technology Data Exchange (ETDEWEB)
Brockway, D.; Soran, P.; Whalen, P.
1985-01-01
A Monte Carlo algorithm to efficiently calculate static alpha eigenvalues, N = ne/sup ..cap alpha..t/, for supercritical systems has been developed and tested. A direct Monte Carlo approach to calculating a static alpha is to simply follow the buildup in time of neutrons in a supercritical system and evaluate the logarithmic derivative of the neutron population with respect to time. This procedure is expensive, and the solution is very noisy and almost useless for a system near critical. The modified approach is to convert the time-dependent problem to a static ..cap alpha../sup -/eigenvalue problem and regress ..cap alpha.. on solutions of a/sup -/ k/sup -/eigenvalue problem. In practice, this procedure is much more efficient than the direct calculation, and produces much more accurate results. Because the Monte Carlo codes are intrinsically three-dimensional and use elaborate continuous-energy cross sections, this technique is now used as a standard for evaluating other calculational techniques in odd geometries or with group cross sections.
International Nuclear Information System (INIS)
Devooght, J.; Lefvert, T.; Stankiewiez, J.
1981-01-01
This chapter deals with the work done in reactor dynamics within the Coordinated Research Program on Transport Theory and Advanced Reactor Calculations by three groups in Belgium, Poland, Sweden and Italy. Discretization methods in diffusion theory, collision probability methods in time-dependent neutron transport and singular perturbation method are represented in this paper
Equilibrium fission model calculations
International Nuclear Information System (INIS)
Beckerman, M.; Blann, M.
1976-01-01
In order to aid in understanding the systematics of heavy ion fission and fission-like reactions in terms of the target-projectile system, bombarding energy and angular momentum, fission widths are calculated using an angular momentum dependent extension of the Bohr-Wheeler theory and particle emission widths using angular momentum coupling
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.
International Nuclear Information System (INIS)
Weill, J.; Tellier; Bonnemay; Craigne; Chareton; Di Falco
1969-02-01
After a definition of hybrid calculation (combination of analogue and digital calculation) with a distinction between series and parallel hybrid computing, and a description of a hybrid computer structure and of task sharing between computers, this course proposes a description of hybrid hardware used in Saclay and Cadarache computing centres, and of operations performed by these systems. The next part addresses issues related to programming languages and software. The fourth part describes how a problem is organised for its processing on these computers. Methods of hybrid analysis are then addressed: resolution of optimisation problems, of partial differential equations, and of integral equations by means of different methods (gradient, maximum principle, characteristics, functional approximation, time slicing, Monte Carlo, Neumann iteration, Fischer iteration)
Calculation of projected ranges
International Nuclear Information System (INIS)
Biersack, J.P.
1980-09-01
The concept of multiple scattering is reconsidered for obtaining the directional spreading of ion motion as a function of energy loss. From this the mean projection of each pathlength element of the ion trajectory is derived which - upon summation or integration - leads to the desired mean projected range. In special cases, the calculation can be carried out analytically, otherwise a simple general algorithm is derived which is suitable even for the smallest programmable calculators. Necessary input for the present treatment consists only of generally accessable stopping power and straggling formulas. The procedure does not rely on scattering cross sections, e.g. power potential or f(t 1 sup(/) 2 ) approximations. The present approach lends itself easily to include electronic straggling or to treat composed target materials, or even to account for the so-called time integral. (orig.)
Spallation reactions: calculations
International Nuclear Information System (INIS)
Bertini, H.W.
1975-01-01
Current methods for calculating spallation reactions over various energy ranges are described and evaluated. Recent semiempirical fits to existing data will probably yield the most accurate predictions for these reactions in general. However, if the products in question have binding energies appreciably different from their isotropic neighbors and if the cross section is approximately 30 mb or larger, then the intranuclear-cascade-evaporation approach is probably better suited. (6 tables, 12 figures, 34 references) (U.S.)
Performance assessment calculational exercises
International Nuclear Information System (INIS)
Barnard, R.W.; Dockery, H.A.
1990-01-01
The Performance Assessment Calculational Exercises (PACE) are an ongoing effort coordinated by Yucca Mountain Project Office. The objectives of fiscal year 1990 work, termed PACE-90, as outlined in the Department of Energy Performance Assessment (PA) Implementation Plan were to develop PA capabilities among Yucca Mountain Project (YMP) participants by calculating performance of a Yucca Mountain (YM) repository under ''expected'' and also ''disturbed'' conditions, to identify critical elements and processes necessary to assess the performance of YM, and to perform sensitivity studies on key parameters. It was expected that the PACE problems would aid in development of conceptual models and eventual evaluation of site data. The PACE-90 participants calculated transport of a selected set of radionuclides through a portion of Yucca Mountain for a period of 100,000 years. Results include analyses of fluid-flow profiles, development of a source term for radionuclide release, and simulations of contaminant transport in the fluid-flow field. Later work included development of a problem definition for perturbations to the originally modeled conditions and for some parametric sensitivity studies. 3 refs
AM1 and electron impact mass spectrometry study of the ...
African Journals Online (AJOL)
Recently, in electron impact mass spectrometry (EIMS), it has been found a good correlation between the fragmentation processes of coumarins and the electronic charges of the atoms of their skeleton. In this paper, the same analytical method has been applied to 4-acyl isochroman-1,3-diones, whose mass spectra had ...
National Aeronautics and Space Administration — This dataset is derived under the Cross-Calibrated Multi-Platform (CCMP) project and contains a value-added monthly mean ocean surface wind and pseudostress to...
Accurate quantum chemical calculations
Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.
1989-01-01
An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.
Zero Temperature Hope Calculations
International Nuclear Information System (INIS)
Rozsnyai, B. F.
2002-01-01
The primary purpose of the HOPE code is to calculate opacities over a wide temperature and density range. It can also produce equation of state (EOS) data. Since the experimental data at the high temperature region are scarce, comparisons of predictions with the ample zero temperature data provide a valuable physics check of the code. In this report we show a selected few examples across the periodic table. Below we give a brief general information about the physics of the HOPE code. The HOPE code is an ''average atom'' (AA) Dirac-Slater self-consistent code. The AA label in the case of finite temperature means that the one-electron levels are populated according to the Fermi statistics, at zero temperature it means that the ''aufbau'' principle works, i.e. no a priory electronic configuration is set, although it can be done. As such, it is a one-particle model (any Hartree-Fock model is a one particle model). The code is an ''ion-sphere'' model, meaning that the atom under investigation is neutral within the ion-sphere radius. Furthermore, the boundary conditions for the bound states are also set at the ion-sphere radius, which distinguishes the code from the INFERNO, OPAL and STA codes. Once the self-consistent AA state is obtained, the code proceeds to generate many-electron configurations and proceeds to calculate photoabsorption in the ''detailed configuration accounting'' (DCA) scheme. However, this last feature is meaningless at zero temperature. There is one important feature in the HOPE code which should be noted; any self-consistent model is self-consistent in the space of the occupied orbitals. The unoccupied orbitals, where electrons are lifted via photoexcitation, are unphysical. The rigorous way to deal with that problem is to carry out complete self-consistent calculations both in the initial and final states connecting photoexcitations, an enormous computational task. The Amaldi correction is an attempt to address this problem by distorting the
International Nuclear Information System (INIS)
Heilbron Filho, P.F.L.; Oliveira Brandao, R. de.
1988-04-01
The theory of Point Kernel applied to a source uniformelly distributed in a cylindrical geometry was utilized to estimated the Cs-137 content of each package of radioactive waste collected. The Taylor equation was employed to calculate the build-up factor and the Green function G was adjusted by means of a least square method. The theory also takes into account factors such as aditional shielding, heterogeneity and humidity of the medium as well as associated uncertanties of the parameters envolved. (author) [pt
Calculations in furnace technology
Davies, Clive; Hopkins, DW; Owen, WS
2013-01-01
Calculations in Furnace Technology presents the theoretical and practical aspects of furnace technology. This book provides information pertinent to the development, application, and efficiency of furnace technology. Organized into eight chapters, this book begins with an overview of the exothermic reactions that occur when carbon, hydrogen, and sulfur are burned to release the energy available in the fuel. This text then evaluates the efficiencies to measure the quantity of fuel used, of flue gases leaving the plant, of air entering, and the heat lost to the surroundings. Other chapters consi
International Nuclear Information System (INIS)
Thompson, W.L.; Deutsch, O.L.; Booth, T.E.
1980-04-01
Several Monte Carlo techniques are compared in the transport of neutrons of different source energies through two different deep-penetration problems each with two parts. The first problem involves transmission through a 200-cm concrete slab. The second problem is a 90 0 bent pipe jacketed by concrete. In one case the pipe is void, and in the other it is filled with liquid sodium. Calculations are made with two different Los Alamos Monte Carlo codes: the continuous-energy code MCNP and the multigroup code MCMG
Weldon Spring dose calculations
International Nuclear Information System (INIS)
Dickson, H.W.; Hill, G.S.; Perdue, P.T.
1978-09-01
In response to a request by the Oak Ridge Operations (ORO) Office of the Department of Energy (DOE) for assistance to the Department of the Army (DA) on the decommissioning of the Weldon Spring Chemical Plant, the Health and Safety Research Division of the Oak Ridge National Laboratory (ORNL) performed limited dose assessment calculations for that site. Based upon radiological measurements from a number of soil samples analyzed by ORNL and from previously acquired radiological data for the Weldon Spring site, source terms were derived to calculate radiation doses for three specific site scenarios. These three hypothetical scenarios are: a wildlife refuge for hunting, fishing, and general outdoor recreation; a school with 40 hr per week occupancy by students and a custodian; and a truck farm producing fruits, vegetables, meat, and dairy products which may be consumed on site. Radiation doses are reported for each of these scenarios both for measured uranium daughter equilibrium ratios and for assumed secular equilibrium. Doses are lower for the nonequilibrium case
Configuration space Faddeev calculations
International Nuclear Information System (INIS)
Payne, G.L.; Klink, W.H.; Polyzou, W.N.
1989-01-01
The detailed study of few-body systems provides one of the most effective means for studying nuclear physics at subnucleon distance scales. For few-body systems the model equations can be solved numerically with errors less than the experimental uncertainties. We have used such systems to investigate the size of relativistic effects, the role of meson-exchange currents, and the importance of quark degrees of freedom in the nucleus. Complete calculations for momentum-dependent potentials have been performed, and the properties of the three-body bound state for these potentials have been studied. Few-body calculations of the electromagnetic form factors of the deuteron and pion have been carried out using a front-form formulation of relativistic quantum mechanics. The decomposition of the operators transforming convariantly under the Poincare group into kinematical and dynamical parts has been studies. New ways for constructing interactions between particles, as well as interactions which lead to the production of particles, have been constructed in the context of a relativistic quantum mechanics. To compute scattering amplitudes in a nonperturbative way, classes of operators have been generated out of which the phase operator may be constructed. Finally, we have worked out procedures for computing Clebsch-Gordan and Racah coefficients on a computer, as well as giving procedures for dealing with the multiplicity problem
International Nuclear Information System (INIS)
Penner, J.E.; Haselman, L.C.; Edwards, L.L.
1985-01-01
Smoke from raging fires produced in the aftermath of a major nuclear exchange has been predicted to cause large decreases in surface temperatures. However, the extent of the decrease and even the sign of the temperature change, depend on how the smoke is distributed with altitude. We present a model capable of evaluating the initial distribution of lofted smoke above a massive fire. Calculations are shown for a two-dimensional slab version of the model and a full three-dimensional version. The model has been evaluated by simulating smoke heights for the Hamburg firestorm of 1943 and a smaller scale oil fire which occurred in Long Beach in 1958. Our plume heights for these fires are compared to those predicted by the classical Morton-Taylor-Turner theory for weakly buoyant plumes. We consider the effect of the added buoyancy caused by condensation of water-laden ground level air being carried to high altitude with the convection column as well as the effects of background wind on the calculated smoke plume heights for several fire intensities. We find that the rise height of the plume depends on the assumed background atmospheric conditions as well as the fire intensity. Little smoke is injected into the stratosphere unless the fire is unusually intense, or atmospheric conditions are more unstable than we have assumed. For intense fires significant amounts of water vapor are condensed raising the possibility of early scavenging of smoke particles by precipitation. 26 references, 11 figures
Shielding calculations for NET
International Nuclear Information System (INIS)
Verschuur, K.A.; Hogenbirk, A.
1991-05-01
In the European Fusion Technology Programme there is only a small activity on research and development for fusion neutronics. Never-the-less, looking further than blanket design now, as ECN is getting involved in design of radiation shields for the coils and biological shields, it becomes apparent that fusion neutronics as a whole still needs substantial development. Existing exact codes for calculation of complex geometries like MCNP and DORT/TORT are put over the limits of their numerical capabilities, whilst approximate codes for complex geometries like FURNACE and MERCURE4 are put over the limits of their modelling capabilities. The main objective of this study is just to find out how far we can get with existing codes in obtaining reliable values for the radiation levels inside and outside the cryostat/shield during operation and after shut-down. Starting with a 1D torus model for preliminary parametric studies, more dimensional approximation of the torus or parts of it including the main heterogeneities should follow. Regular contacts with the NET-Team are kept, to be aware of main changes in NET design that might affect our calculation models. Work on the contract started 1 July 1990. The technical description of the contract is given. (author). 14 refs.; 4 figs.; 1 tab
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.
International Nuclear Information System (INIS)
Mesri, Mokhtaria
2015-01-01
Highlights: • Rare measuring networks in the developing world due to technical and fiscal reasons. • Insufficient attention is paid regarding to tools for solar energy systems design. • The new interface offers solutions to the insisting need for innovative decisions. • Comprehensive comparative studies are conducted using experimental measurements. • Results are with attractive margins of error in accordance with experimental data. - Abstract: The present paper is basically devoted to the estimation of solar radiation in order to provide data on the situation of solar applications in a given site; it also aims at contributing to the performance improvement of solar energy systems. I aim to show and evaluate the performance of the most appropriate models used to recover solar components at ground level, via confronting meteorological techniques to selected semi empirical methods. I have adopted an innovative approach to testing the theory through numerical simulation by providing a friendly user ergonomic Graphic User Interface ‘GUI’, carefully designed and that principally makes use of a large range of models for the calculation of solar components. In this article I may consider three numerical models namely: Lacis and Hansen, Atwater and Ball and Lui and Jordon, which are used here to elucidate the performance of such methods facing meteorological models such as those of Angstrom, Garg and Coppolino. I debate the advantages of these latest methods, and I argue that they are of big importance because the main variable that is used is sunshine duration. Some of them involve the water content in the atmosphere, a particularly important parameter which strongly absorbs solar radiation in the infrared region. They are also perfectly suited for locations where solar irradiance is not being measured by all hydrometeorological stations, and where only meteorological data are collected. I want to complete this paper by demonstrating the efficiency of the
Starck, Patricia L; Love, Karen; McPherson, Robert
2008-01-01
In recent years, the focus has been on increasing the number of registered nurse (RN) graduates. Numerous states have initiated programs to increase the number and quality of students entering nursing programs, and to expand the capacity of their programs to enroll additional qualified students. However, little attention has been focused on an equally, if not more, effective method for increasing the number of RNs produced-increasing the graduation rate of students enrolling. This article describes a project that undertook the task of compiling graduation data for 15 entry-level programs, standardizing terms and calculations for compiling the data, and producing a regional report on graduation rates of RN students overall and by type of program. Methodology is outlined in this article. This effort produced results that were surprising to program deans and directors and is expected to produce greater collaborative efforts to improve these rates both locally and statewide.
Kheifets, Aaron; Gallistel, C R
2012-05-29
Animals successfully navigate the world despite having only incomplete information about behaviorally important contingencies. It is an open question to what degree this behavior is driven by estimates of stochastic parameters (brain-constructed models of the experienced world) and to what degree it is directed by reinforcement-driven processes that optimize behavior in the limit without estimating stochastic parameters (model-free adaptation processes, such as associative learning). We find that mice adjust their behavior in response to a change in probability more quickly and abruptly than can be explained by differential reinforcement. Our results imply that mice represent probabilities and perform calculations over them to optimize their behavior, even when the optimization produces negligible material gain.
Smile esthetics: calculated beauty?
Lecocq, Guillaume; Truong Tan Trung, Lisa
2014-06-01
Esthetic demand from patients continues to increase. Consequently, the treatments we offer are moving towards more discreet or invisible techniques using lingual brackets in order to achieve harmonious, balanced results in line with our treatment goals. As orthodontists, we act upon relationships between teeth and bone. And the equilibrium they create impacts the entire face via the smile. A balanced smile is essential to an esthetic outcome and is governed by rules, which guide both the practitioner and patient. A smile can be described in terms of mathematical ratios and proportions but beauty cannot be calculated. For the smile to sit harmoniously within the face, we need to take into account facial proportions and the possibility of their being modified by our orthopedic appliances or by surgery. Copyright © 2014 CEO. Published by Elsevier Masson SAS. All rights reserved.
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
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.
Computational techniques in tribology and material science at the atomic level
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.
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)
Relative Hazard Calculation Methodology
International Nuclear Information System (INIS)
DL Strenge; MK White; RD Stenner; WB Andrews
1999-01-01
The methodology presented in this document was developed to provide a means of calculating the RH ratios to use in developing useful graphic illustrations. The RH equation, as presented in this methodology, is primarily a collection of key factors relevant to understanding the hazards and risks associated with projected risk management activities. The RH equation has the potential for much broader application than generating risk profiles. For example, it can be used to compare one risk management activity with another, instead of just comparing it to a fixed baseline as was done for the risk profiles. If the appropriate source term data are available, it could be used in its non-ratio form to estimate absolute values of the associated hazards. These estimated values of hazard could then be examined to help understand which risk management activities are addressing the higher hazard conditions at a site. Graphics could be generated from these absolute hazard values to compare high-hazard conditions. If the RH equation is used in this manner, care must be taken to specifically define and qualify the estimated absolute hazard values (e.g., identify which factors were considered and which ones tended to drive the hazard estimation)
Experimental Young's modulus calculations
International Nuclear Information System (INIS)
Chen, Y.; Jayakumar, R.; Yu, K.
1994-01-01
Coil is a very important magnet component. The turn location and the coil size impact both mechanical and magnetic behavior of the magnet. The Young's modulus plays a significant role in determining the coil location and size. Therefore, Young's modulus study is essential in predicting both the analytical and practical magnet behavior. To determine the coil Young's modulus, an experiment has been conducted to measure azimuthal sizes of a half quadrant QSE101 inner coil under different loading. All measurements are made at four different positions along an 8-inch long inner coil. Each measurement is repeated three times to determine the reproducibility of the experiment. To ensure the reliability of this experiment, the same measurement is performed twice with a open-quotes dummy coil,close quotes which is made of G10 and has the same dimension and similar azimuthal Young's modulus as the inner coil. The difference between the G10 azimuthal Young's modulus calculated from the experiments and its known value from the manufacturer will be compared. Much effort has been extended in analyzing the experimental data to obtain a more reliable Young's modulus. Analysis methods include the error analysis method and the least square method
Relativistic few body calculations
International Nuclear Information System (INIS)
Gross, F.
1988-01-01
A modern treatment of the nuclear few-body problem must take into account both the quark structure of baryons and mesons, which should be important at short range, and the relativistic exchange of mesons, which describes the long range, peripheral interactions. A way to model both of these aspects is described. The long range, peripheral interactions are calculated using the spectator model, a general approach in which the spectators to nucleon interactions are put on their mass-shell. Recent numerical results for a relativistic OBE model of the NN interaction, obtained by solving a relativistic equation with one-particle on mass-shell, will be presented and discussed. Two meson exchange models, one with only four mesons (π,σ,/rho/,ω) but with a 25% admixture of γ 5 coupling for the pion, and a second with six mesons (π,σ,/rho/,ω,δ,/eta/) but pure γ 5 γ/sup μ/ pion coupling, are shown to give very good quantitative fits to the NN scattering phase shifts below 400 MeV, and also a good description of the /rvec p/ 40 Ca elastic scattering observables. Applications of this model to electromagnetic interactions of the two body system, with emphasis on the determination of relativistic current operators consistent with the dynamics and the exact treatment of current conservation in the presence of phenomenological form factors, will be described. 18 refs., 8 figs
Equilibrium calculations, ch. 6
International Nuclear Information System (INIS)
Deursen, A.P.J. van
1976-01-01
A calculation is presented of dimer intensities obtained in supersonic expansions. There are two possible limiting considerations; the dimers observed are already present in the source, in thermodynamic equilibrium, and are accelerated in the expansion. Destruction during acceleration is neglected, as are processes leading to newly formed dimers. On the other hand one can apply a kinetic approach, where formation and destruction processes are followed throughout the expansion. The difficulty of this approach stems from the fact that the density, temperature and rate constants have to be known at all distances from the nozzle. The simple point of view has been adopted and the measured dimer intensities are compared with the equilibrium concentration in the source. The comparison is performed under the assumption that the detection efficiency for dimers is twice the detection efficiency for monomers. The experimental evidence against the simple point of view that the dimers of the onset region are formed in the source already, under equilibrium conditions, is discussed. (Auth.)
Configuration space Faddeev calculations
International Nuclear Information System (INIS)
Payne, G.L.; Klink, W.H.; Ployzou, W.N.
1991-01-01
The detailed study of few-body systems provides one of the most precise tools for studying the dynamics of nuclei. Our research program consists of a careful theoretical study of the nuclear few-body systems. During the past year we have completed several aspects of this program. We have continued our program of using the trinucleon system to investigate the validity of various realistic nucleon-nucleon potentials. Also, the effects of meson-exchange currents in nuclear systems have been studied. Initial calculations using the configuration-space Faddeev equations for nucleon-deuteron scattering have been completed. With modifications to treat relativistic systems, few-body methods can be applied to phenomena that are sensitive to the structure of the individual hadrons. We have completed a review of Relativistic Hamiltonian Dynamics in Nuclear and Particle Physics for Advances in Nuclear Physics. Although it is called a review, it is a large document that contains a significant amount of new research
Directory of Open Access Journals (Sweden)
Ala Aldin M. H. M. Darghouth
2015-12-01
Full Text Available Ionization potentials (IPs and electron affinities (EAs are important quantities input into most models for calculating the open-circuit voltage (Voc of organic solar cells. We assess the semi-empirical density-functional tight-binding (DFTB method with the third-order self-consistent charge (SCC correction and the 3ob parameter set (the third-order DFTB (DFTB3 organic and biochemistry parameter set against experiments (for smaller molecules and against first-principles GW (Green’s function, G, times the screened potential, W calculations (for larger molecules of interest in organic electronics for the calculation of IPs and EAs. Since GW calculations are relatively new for molecules of this size, we have also taken care to validate these calculations against experiments. As expected, DFTB is found to behave very much like density-functional theory (DFT, but with some loss of accuracy in predicting IPs and EAs. For small molecules, the best results were found with ΔSCF (Δ self-consistent field SCC-DFTB calculations for first IPs (good to ± 0.649 eV. When considering several IPs of the same molecule, it is convenient to use the negative of the orbital energies (which we refer to as Koopmans’ theorem (KT IPs as an indication of trends. Linear regression analysis shows that KT SCC-DFTB IPs are nearly as accurate as ΔSCF SCC-DFTB eigenvalues (± 0.852 eV for first IPs, but ± 0.706 eV for all of the IPs considered here for small molecules. For larger molecules, SCC-DFTB was also the ideal choice with IP/EA errors of ± 0.489/0.740 eV from ΔSCF calculations and of ± 0.326/0.458 eV from (KT orbital energies. Interestingly, the linear least squares fit for the KT IPs of the larger molecules also proves to have good predictive value for the lower energy KT IPs of smaller molecules, with significant deviations appearing only for IPs of 15–20 eV or larger. We believe that this quantitative analysis of errors in SCC-DFTB IPs and EAs may be of
The rating reliability calculator
Directory of Open Access Journals (Sweden)
Solomon David J
2004-04-01
Full Text Available Abstract Background Rating scales form an important means of gathering evaluation data. Since important decisions are often based on these evaluations, determining the reliability of rating data can be critical. Most commonly used methods of estimating reliability require a complete set of ratings i.e. every subject being rated must be rated by each judge. Over fifty years ago Ebel described an algorithm for estimating the reliability of ratings based on incomplete data. While his article has been widely cited over the years, software based on the algorithm is not readily available. This paper describes an easy-to-use Web-based utility for estimating the reliability of ratings based on incomplete data using Ebel's algorithm. Methods The program is available public use on our server and the source code is freely available under GNU General Public License. The utility is written in PHP, a common open source imbedded scripting language. The rating data can be entered in a convenient format on the user's personal computer that the program will upload to the server for calculating the reliability and other statistics describing the ratings. Results When the program is run it displays the reliability, number of subject rated, harmonic mean number of judges rating each subject, the mean and standard deviation of the averaged ratings per subject. The program also displays the mean, standard deviation and number of ratings for each subject rated. Additionally the program will estimate the reliability of an average of a number of ratings for each subject via the Spearman-Brown prophecy formula. Conclusion This simple web-based program provides a convenient means of estimating the reliability of rating data without the need to conduct special studies in order to provide complete rating data. I would welcome other researchers revising and enhancing the program.
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 ...
MOx Depletion Calculation Benchmark
International Nuclear Information System (INIS)
San Felice, Laurence; Eschbach, Romain; Dewi Syarifah, Ratna; Maryam, Seif-Eddine; Hesketh, Kevin
2016-01-01
Under the auspices of the NEA Nuclear Science Committee (NSC), the Working Party on Scientific Issues of Reactor Systems (WPRS) has been established to study the reactor physics, fuel performance, radiation transport and shielding, and the uncertainties associated with modelling of these phenomena in present and future nuclear power systems. The WPRS has different expert groups to cover a wide range of scientific issues in these fields. The Expert Group on Reactor Physics and Advanced Nuclear Systems (EGRPANS) was created in 2011 to perform specific tasks associated with reactor physics aspects of present and future nuclear power systems. EGRPANS provides expert advice to the WPRS and the nuclear community on the development needs (data and methods, validation experiments, scenario studies) for different reactor systems and also provides specific technical information regarding: core reactivity characteristics, including fuel depletion effects; core power/flux distributions; Core dynamics and reactivity control. In 2013 EGRPANS published a report that investigated fuel depletion effects in a Pressurised Water Reactor (PWR). This was entitled 'International Comparison of a Depletion Calculation Benchmark on Fuel Cycle Issues' NEA/NSC/DOC(2013) that documented a benchmark exercise for UO 2 fuel rods. This report documents a complementary benchmark exercise that focused on PuO 2 /UO 2 Mixed Oxide (MOX) fuel rods. The results are especially relevant to the back-end of the fuel cycle, including irradiated fuel transport, reprocessing, interim storage and waste repository. Saint-Laurent B1 (SLB1) was the first French reactor to use MOx assemblies. SLB1 is a 900 MWe PWR, with 30% MOx fuel loading. The standard MOx assemblies, used in Saint-Laurent B1 reactor, include three zones with different plutonium enrichments, high Pu content (5.64%) in the center zone, medium Pu content (4.42%) in the intermediate zone and low Pu content (2.91%) in the peripheral zone
ENRAF gauge reference level calculations
Energy Technology Data Exchange (ETDEWEB)
Huber, J.H., Fluor Daniel Hanford
1997-02-06
This document describes the method for calculating reference levels for Enraf Series 854 Level Detectors as installed in the tank farms. The reference level calculation for each installed level gauge is contained herein.
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)
MCNP and OMEGA criticality calculations
International Nuclear Information System (INIS)
Seifert, E.
1998-04-01
The reliability of OMEGA criticality calculations is shown by a comparison with calculations by the validated and widely used Monte Carlo code MCNP. The criticality of 16 assemblies with uranium as fissionable is calculated with the codes MCNP (Version 4A, ENDF/B-V cross sections), MCNP (Version 4B, ENDF/B-VI cross sections), and OMEGA. Identical calculation models are used for the three codes. The results are compared mutually and with the experimental criticality of the assemblies. (orig.)
CALCULATION OF LASER CUTTING COSTS
Bogdan Nedic; Milan Eric; Marijana Aleksijevic
2016-01-01
The paper presents description methods of metal cutting and calculation of treatment costs based on model that is developed on Faculty of mechanical engineering in Kragujevac. Based on systematization and analysis of large number of calculation models of cutting with unconventional methods, mathematical model is derived, which is used for creating a software for calculation costs of metal cutting. Software solution enables resolving the problem of calculating the cost of laser cutting, compar...
Transient anisotropic magnetic field calculation
International Nuclear Information System (INIS)
Jesenik, Marko; Gorican, Viktor; Trlep, Mladen; Hamler, Anton; Stumberger, Bojan
2006-01-01
For anisotropic magnetic material, nonlinear magnetic characteristics of the material are described with magnetization curves for different magnetization directions. The paper presents transient finite element calculation of the magnetic field in the anisotropic magnetic material based on the measured magnetization curves for different magnetization directions. For the verification of the calculation method some results of the calculation are compared with the measurement
International Nuclear Information System (INIS)
Villagrasa, C.; Francis, Z.; Incerti, S.
2011-01-01
The ROSIRIS project aims to study the radiobiology of integrated systems for medical treatment optimisation using ionising radiations and evaluate the associated risk. In the framework of this project, one research focus is the interpretation of the initial radio-induced damage in DNA created by ionising radiation (and detected by γH2AX foci analysis) from the track structure of the incident particles. In order to calculate the track structure of ionising particles at a nano-metric level, the Geant4 Monte Carlo toolkit was used. Geant4 (Object Oriented Programming Architecture in C++) offers a common platform, available free to all users and relatively easy to use. Nevertheless, the current low-energy threshold for electromagnetic processes in GEANT4 is set to 1 keV (250 eV using the Livermore processes), which is an unsuitable value for nano-metric applications. To lower this energy threshold, the necessary interaction processes and models were identified, and the corresponding available cross sections collected from the literature. They are mostly based on the plane-wave Born approximation (first Born approximation, or FBA) for inelastic interactions and on semi-empirical models for energies where the FBA fails (at low energies). In this paper, the extensions that have been introduced into the 9.3 release of the Geant4 toolkit are described, the so-called Geant4-DNA extension, including a set of processes and models adapted in this study and permitting the simulation of electron (8 eV -1 MeV), proton (100 eV-100 MeV) and alpha particle (1 keV-10 MeV) interactions in liquid water. (authors)
About possibilities using of theoretical calculation methods in radioecology
International Nuclear Information System (INIS)
Demoukhamedova, S.D.; Aliev, D.I.; Alieva, I.N.
2002-01-01
Full text: Increasing the radiation level into environment is accompanied by accumulation of radioactive compounds into organism and/or their migration into biosphere. Radiotoxins are accumulated into irradiated plants and animals in result of violation of exchanging processes. The are play an important role at the pathogenesis of irradiation. To date, there is well known that even small quantity of the pesticides capable intensified the radiation effect. To understand the mechanism of radiation effect on physiologically active compounds and their complexes, the knowledge of such molecules three-dimensional organization and electron structure is essential. This work is devoted to study the pesticides of carbamate range, i.e. 'sevin' and its derivatives the physiological activity of which has been connected with cholinesterase degradation. Spatial organization and conformational possibilities of the pesticides has been studied using a method of the theoretical conformational analysis on the base of computational program worked out in laboratory of Molecular Biophysics at the Baku State University. Quantum-chemical methods CNDO/2, AM1 and PM3 and complex programs 'LEV' were used in studies of electronic structures of 'sevin' and number of its analogues. Charge distribution on the atoms, optimization of geometrical electrooptic parameters, as well as molecular electrostatic potentials, electron density and nuclear forces were calculated. Visual maps and surface of valence electron density distribution in the given plane and surface of electron-nuclear forces distribution projection were constructed. The geometrical and energetic characteristics, charges on the atoms of investigated pesticides, as well as the maps and relief of the valence electron density distribution on the atoms have been received. According to calculation results, the changing of charge distribution in naphthalene ring is observed. The conclusion was made that the carbonyl group is essential for
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.
Invert Effective Thermal Conductivity Calculation
International Nuclear Information System (INIS)
M.J. Anderson; H.M. Wade; T.L. Mitchell
2000-01-01
The objective of this calculation is to evaluate the temperature-dependent effective thermal conductivities of a repository-emplaced invert steel set and surrounding ballast material. The scope of this calculation analyzes a ballast-material thermal conductivity range of 0.10 to 0.70 W/m · K, a transverse beam spacing range of 0.75 to 1.50 meters, and beam compositions of A 516 carbon steel and plain carbon steel. Results from this calculation are intended to support calculations that identify waste package and repository thermal characteristics for Site Recommendation (SR). This calculation was developed by Waste Package Department (WPD) under Office of Civilian Radioactive Waste Management (OCRWM) procedure AP-3.12Q, Revision 1, ICN 0, Calculations
Global nuclear-structure calculations
International Nuclear Information System (INIS)
Moeller, P.; Nix, J.R.
1990-01-01
The revival of interest in nuclear ground-state octupole deformations that occurred in the 1980's was stimulated by observations in 1980 of particularly large deviations between calculated and experimental masses in the Ra region, in a global calculation of nuclear ground-state masses. By minimizing the total potential energy with respect to octupole shape degrees of freedom in addition to ε 2 and ε 4 used originally, a vastly improved agreement between calculated and experimental masses was obtained. To study the global behavior and interrelationships between other nuclear properties, we calculate nuclear ground-state masses, spins, pairing gaps and Β-decay and half-lives and compare the results to experimental qualities. The calculations are based on the macroscopic-microscopic approach, with the microscopic contributions calculated in a folded-Yukawa single-particle potential
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.
CALCULATION OF LASER CUTTING COSTS
Directory of Open Access Journals (Sweden)
Bogdan Nedic
2016-09-01
Full Text Available The paper presents description methods of metal cutting and calculation of treatment costs based on model that is developed on Faculty of mechanical engineering in Kragujevac. Based on systematization and analysis of large number of calculation models of cutting with unconventional methods, mathematical model is derived, which is used for creating a software for calculation costs of metal cutting. Software solution enables resolving the problem of calculating the cost of laser cutting, comparison' of costs made by other unconventional methods and provides documentation that consists of reports on estimated costs.
Calculation of Rydberg interaction potentials
DEFF Research Database (Denmark)
Weber, Sebastian; Tresp, Christoph; Menke, Henri
2017-01-01
for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up...... to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source....
... ounces of regular beer, 5 ounces of table wine, or 1.5 ounces of 80-proof distilled spirits. Distilled spirits include vodka, whiskey, gin, rum, and ... is 5% alcohol by volume (alc/vol), table wine is about 12% alc/vol, and straight 80-proof distilled spirits is 40% alc/vol. The percent alcohol by ...
Core calculational techniques and procedures
International Nuclear Information System (INIS)
Romano, J.J.
1977-10-01
Described are the procedures and techniques employed by B and W in core design analyses of power peaking, control rod worths, and reactivity coefficients. Major emphasis has been placed on current calculational tools and the most frequently performed calculations over the operating power range
Economic calculation in socialist countries
Ellman, M.; Durlauf, S.N.; Blume, L.E.
2008-01-01
In the 1930s, when the classical socialist system emerged, economic decisions were based not on detailed and precise economic methods of calculation but on rough and ready political methods. An important method of economic calculation - particularly in the post-Stalin period - was that of
Calculation of Spectra of Solids:
DEFF Research Database (Denmark)
Lindgård, Per-Anker
1975-01-01
The Gilat-Raubenheimer method simplified to tetrahedron division is used to calculate the real and imaginary part of the dynamical response function for electrons. A frequency expansion for the real part is discussed. The Lindhard function is calculated as a test for numerical accuracy...
Calculator. Owning a Small Business.
Parma City School District, OH.
Seven activities are presented in this student workbook designed for an exploration of small business ownership and the use of the calculator in this career. Included are simulated situations in which students must use a calculator to compute property taxes; estimate payroll taxes and franchise taxes; compute pricing, approximate salaries,…
Shielding calculational system for plutonium
International Nuclear Information System (INIS)
Zimmerman, M.G.; Thomsen, D.H.
1975-08-01
A computer calculational system has been developed and assembled specifically for calculating dose rates in AEC plutonium fabrication facilities. The system consists of two computer codes and all nuclear data necessary for calculation of neutron and gamma dose rates from plutonium. The codes include the multigroup version of the Battelle Monte Carlo code for solution of general neutron and gamma shielding problems and the PUSHLD code for solution of shielding problems where low energy gamma and x-rays are important. The nuclear data consists of built in neutron and gamma yields and spectra for various plutonium compounds, an automatic calculation of age effects and all cross-sections commonly used. Experimental correlations have been performed to verify portions of the calculational system. (23 tables, 7 figs, 16 refs) (U.S.)
Closure and Sealing Design Calculation
International Nuclear Information System (INIS)
T. Lahnalampi; J. Case
2005-01-01
The purpose of the ''Closure and Sealing Design Calculation'' is to illustrate closure and sealing methods for sealing shafts, ramps, and identify boreholes that require sealing in order to limit the potential of water infiltration. In addition, this calculation will provide a description of the magma that can reduce the consequences of an igneous event intersecting the repository. This calculation will also include a listing of the project requirements related to closure and sealing. The scope of this calculation is to: summarize applicable project requirements and codes relating to backfilling nonemplacement openings, removal of uncommitted materials from the subsurface, installation of drip shields, and erecting monuments; compile an inventory of boreholes that are found in the area of the subsurface repository; describe the magma bulkhead feature and location; and include figures for the proposed shaft and ramp seals. The objective of this calculation is to: categorize the boreholes for sealing by depth and proximity to the subsurface repository; develop drawing figures which show the location and geometry for the magma bulkhead; include the shaft seal figures and a proposed construction sequence; and include the ramp seal figure and a proposed construction sequence. The intent of this closure and sealing calculation is to support the License Application by providing a description of the closure and sealing methods for the Safety Analysis Report. The closure and sealing calculation will also provide input for Post Closure Activities by describing the location of the magma bulkhead. This calculation is limited to describing the final configuration of the sealing and backfill systems for the underground area. The methods and procedures used to place the backfill and remove uncommitted materials (such as concrete) from the repository and detailed design of the magma bulkhead will be the subject of separate analyses or calculations. Post-closure monitoring will not
Reactor core performance calculating device
International Nuclear Information System (INIS)
Tominaga, Kenji; Bando, Masaru; Sano, Hiroki; Maruyama, Hiromi.
1995-01-01
The device of the present invention can calculate a power distribution efficiently at high speed by a plurality of calculation means while taking an amount of the reactor state into consideration. Namely, an input device takes data from a measuring device for the amount of the reactor core state such as a large number of neutron detectors disposed in the reactor core for monitoring the reactor state during operation. An input data distribution device comprises a state recognition section and a data distribution section. The state recognition section recognizes the kind and amount of the inputted data and information of the calculation means. The data distribution section analyzes the characteristic of the inputted data, divides them into a several groups, allocates them to each of the calculation means for the purpose of calculating the reactor core performance efficiently at high speed based on the information from the state recognition section. A plurality of the calculation means calculate power distribution of each of regions based on the allocated inputted data, to determine the power distribution of the entire reactor core. As a result, the reactor core can be evaluated at high accuracy and at high speed irrespective of the whole reactor core or partial region. (I.S.)
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.
Alaska Village Electric Load Calculator
Energy Technology Data Exchange (ETDEWEB)
Devine, M.; Baring-Gould, E. I.
2004-10-01
As part of designing a village electric power system, the present and future electric loads must be defined, including both seasonal and daily usage patterns. However, in many cases, detailed electric load information is not readily available. NREL developed the Alaska Village Electric Load Calculator to help estimate the electricity requirements in a village given basic information about the types of facilities located within the community. The purpose of this report is to explain how the load calculator was developed and to provide instructions on its use so that organizations can then use this model to calculate expected electrical energy usage.
Reactor calculations and nuclear information
International Nuclear Information System (INIS)
Lang, D.W.
1977-12-01
The relationship of sets of nuclear parameters and the macroscopic reactor quantities that can be calculated from them is examined. The framework of the study is similar to that of Usachev and Bobkov. The analysis is generalised and some properties required by common sense are demonstrated. The form of calculation permits revision of the parameter set. It is argued that any discrepancy between a calculation and measurement of a macroscopic quantity is more useful when applied directly to prediction of other macroscopic quantities than to revision of the parameter set. The mathematical technique outlined is seen to describe common engineering practice. (Author)
Practical astronomy with your calculator
Duffett-Smith, Peter
1989-01-01
Practical Astronomy with your Calculator, first published in 1979, has enjoyed immense success. The author's clear and easy to follow routines enable you to solve a variety of practical and recreational problems in astronomy using a scientific calculator. Mathematical complexity is kept firmly in the background, leaving just the elements necessary for swiftly making calculations. The major topics are: time, coordinate systems, the Sun, the planetary system, binary stars, the Moon, and eclipses. In the third edition there are entirely new sections on generalised coordinate transformations, nutr
Calculation of pion form factor
International Nuclear Information System (INIS)
Vahedi, N.; Amirarjomand, S.
1975-09-01
The pion form factor is calculated using the structure function Wsub(2), which incorporates kinematical constraints, threshold behaviour and scaling. The Bloom-Gilman sum rule is used and only the two leading Regge trajectories are taken into account
Landfill Gas Energy Benefits Calculator
This page contains the LFG Energy Benefits Calculator to estimate direct, avoided, and total greenhouse gas reductions, as well as environmental and energy benefits, for a landfill gas energy project.
Calculate Your Body Mass Index
... Can! ) Health Professional Resources Calculate Your Body Mass Index Body mass index (BMI) is a measure of body fat based ... Health Information Email Alerts Jobs and Careers Site Index About NHLBI National Institute of Health Department of ...
Transfer Area Mechanical Handling Calculation
International Nuclear Information System (INIS)
Dianda, B.
2004-01-01
This calculation is intended to support the License Application (LA) submittal of December 2004, in accordance with the directive given by DOE correspondence received on the 27th of January 2004 entitled: ''Authorization for Bechtel SAX Company L.L. C. to Include a Bare Fuel Handling Facility and Increased Aging Capacity in the License Application, Contract Number DE-AC--28-01R W12101'' (Arthur, W.J., I11 2004). This correspondence was appended by further Correspondence received on the 19th of February 2004 entitled: ''Technical Direction to Bechtel SAIC Company L.L. C. for Surface Facility Improvements, Contract Number DE-AC--28-OIRW12101; TDL No. 04-024'' (BSC 2004a). These documents give the authorization for a Fuel Handling Facility to be included in the baseline. The purpose of this calculation is to establish preliminary bounding equipment envelopes and weights for the Fuel Handling Facility (FHF) transfer areas equipment. This calculation provides preliminary information only to support development of facility layouts and preliminary load calculations. The limitations of this preliminary calculation lie within the assumptions of section 5 , as this calculation is part of an evolutionary design process. It is intended that this calculation is superseded as the design advances to reflect information necessary to support License Application. The design choices outlined within this calculation represent a demonstration of feasibility and may or may not be included in the completed design. This calculation provides preliminary weight, dimensional envelope, and equipment position in building for the purposes of defining interface variables. This calculation identifies and sizes major equipment and assemblies that dictate overall equipment dimensions and facility interfaces. Sizing of components is based on the selection of commercially available products, where applicable. This is not a specific recommendation for the future use of these components or their
CONTAIN calculations; CONTAIN-Rechnungen
Energy Technology Data Exchange (ETDEWEB)
Scholtyssek, W.
1995-08-01
In the first phase of a benchmark comparison, the CONTAIN code was used to calculate an assumed EPR accident `medium-sized leak in the cold leg`, especially for the first two days after initiation of the accident. The results for global characteristics compare well with those of FIPLOC, MELCOR and WAVCO calculations, if the same materials data are used as input. However, significant differences show up for local quantities such as flows through leakages. (orig.)
Numerical calculations near spatial infinity
International Nuclear Information System (INIS)
Zenginoglu, Anil
2007-01-01
After describing in short some problems and methods regarding the smoothness of null infinity for isolated systems, I present numerical calculations in which both spatial and null infinity can be studied. The reduced conformal field equations based on the conformal Gauss gauge allow us in spherical symmetry to calculate numerically the entire Schwarzschild-Kruskal spacetime in a smooth way including spacelike, null and timelike infinity and the domain close to the singularity
Calculating radiation exposure and dose
International Nuclear Information System (INIS)
Hondros, J.
1987-01-01
This paper discusses the methods and procedures used to calculate the radiation exposures and radiation doses to designated employees of the Olympic Dam Project. Each of the three major exposure pathways are examined. These are: gamma irradiation, radon daughter inhalation and radioactive dust inhalation. A further section presents ICRP methodology for combining individual pathway exposures to give a total dose figure. Computer programs used for calculations and data storage are also presented briefly
Calculation of Rydberg interaction potentials
International Nuclear Information System (INIS)
Weber, Sebastian; Büchler, Hans Peter; Tresp, Christoph; Urvoy, Alban; Hofferberth, Sebastian; Menke, Henri; Firstenberg, Ofer
2017-01-01
The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence can be fine-tuned with great flexibility by choosing appropriate Rydberg states and applying external electric and magnetic fields. More and more experiments are probing this interaction at short atomic distances or with such high precision that perturbative calculations as well as restrictions to the leading dipole–dipole interaction term are no longer sufficient. In this tutorial, we review all relevant aspects of the full calculation of Rydberg interaction potentials. We discuss the derivation of the interaction Hamiltonian from the electrostatic multipole expansion, numerical and analytical methods for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source. (tutorial)
NbF5 and TaF5: Assignment of 19F NMR resonances and chemical bond analysis from GIPAW calculations
International Nuclear Information System (INIS)
Biswal, Mamata; Body, Monique; Legein, Christophe; Sadoc, Aymeric; Boucher, Florent
2013-01-01
The 19 F isotropic chemical shifts (δ iso ) of two isomorphic compounds, NbF 5 and TaF 5 , which involve six nonequivalent fluorine sites, have been experimentally determined from the reconstruction of 1D 19 F MAS NMR spectra. In parallel, the corresponding 19 F chemical shielding tensors have been calculated using the GIPAW method for both experimental and DFT-optimized structures. Furthermore, the [M 4 F 20 ] units of NbF 5 and TaF 5 being held together by van der Waals interactions, the relevance of Grimme corrections to the DFT optimization processes has been evaluated. However, the semi-empirical dispersion correction term introduced by such a method does not show any significant improvement. Nonetheless, a complete and convincing assignment of the 19 F NMR lines of NbF 5 and TaF 5 is obtained, ensured by the linearity between experimental 19 F δ iso values and calculated 19 F isotropic chemical shielding σ iso values. The effects of the geometry optimizations have been carefully analyzed, confirming among other matters, the inaccuracy of the experimental structure of NbF 5 . The relationships between the fluorine chemical shifts, the nature of the fluorine atoms (bridging or terminal), the position of the terminal ones (opposite or perpendicular to the bridging ones), the fluorine charges, the ionicity and the length of the M–F bonds have been established. Additionally, for three of the 19 F NMR lines of NbF 5 , distorted multiplets, arising from 1 J-coupling and residual dipolar coupling between the 19 F and 93 Nb nuclei, were simulated yielding to values of 93 Nb– 19 F 1 J-coupling for the corresponding fluorine sites. - Graphical abstract: The complete assignment of the 19 F NMR lines of NbF 5 and TaF 5 allow establishing relationships between the 19 F δ iso values, the nature of the fluorine atoms (bridging or terminal), the position of the terminal ones (opposite or perpendicular to the bridging ones), the fluorine charges, the ionicity and the
International Nuclear Information System (INIS)
Georg, Dietmar; Olofsson, Joergen; Kuenzler, Thomas; Aiginger, Hannes; Karlsson, Mikael
2004-01-01
Factor based methods for absorbed dose or monitor unit calculations are often based on separate data sets for open and wedged beams. The determination of basic beam parameters can be rather time consuming, unless equivalent square methods are applied. When considering irregular wedged beams shaped with a multileaf collimator, parametrization methods for dosimetric quantities, e.g. output ratios or wedge factors as a function of field size and shape, become even more important. A practical method is presented to derive wedged output ratios in air (S c,w ) for any rectangular field and for any irregular MLC shaped beam. This method was based on open field output ratios in air (S c ) for a field with the same collimator setting, and a relation f w between S c,w and S c . The relation f w can be determined from measured output ratios in air for a few open and wedged fields including the maximum wedged field size. The function f w and its parametrization were dependent on wedge angle and treatment head design, i.e. they were different for internal and external wedges. The proposed method was tested for rectangular wedged fields on three accelerators with internal wedges (GE, Elekta, BBC) and two accelerators with external wedges (Varian). For symmetric regular beams the average deviation between calculated and measured S c,w /S c ratios was 0.3% for external wedges and about 0.6% for internal wedges. Maximum deviations of 1.8% were obtained for elongated rectangular fields on the GE and ELEKTA linacs with an internal wedge. The same accuracy was achieved for irregular MLC shaped wedged beams on the accelerators with MLC and internal wedges (GE and Elekta), with an average deviation <1% for the fields tested. The proposed method to determine output ratios in air for wedged beams from output ratios of open beams, combined with equivalent square approaches, can be easily integrated in empirical or semi-empirical methods for monitor unit calculations
Mordred: a molecular descriptor calculator.
Moriwaki, Hirotomo; Tian, Yu-Shi; Kawashita, Norihito; Takagi, Tatsuya
2018-02-06
Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure-property relationships.
Propagation calculation for reactor cases
Energy Technology Data Exchange (ETDEWEB)
Yang Yanhua [School of Power and Energy Engineering, Shanghai Jiao Tong Univ., Shanghai (China); Moriyama, K.; Maruyama, Y.; Nakamura, H.; Hashimoto, K. [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment
2000-11-01
The propagation of steam explosion for real reactor geometry and conditions are investigated by using the computer code JASMINE-pro. The ex-vessel steam explosion is considered, which is described as follow: during the accident of reactor core meltdown, the molten core melts a hole at the bottom of reactor vessel and causes the higher temperature core fuel being leaked into the water pool below reactor vessel. During the melt-water mixing interaction process, the high temperature melt evaporates the cool water at an extreme high rate and might induce a steam explosion. A steam explosion could experience first the premixing phase and then the propagation explosion phase. For a propagation calculation, we should know the information about the initial fragmentation time, the total melt mass, premixing region size, initial void fraction and distribution of the melt volume fraction, and so on. All the initial conditions used in this calculation are based on analyses from some simple assumptions and the observation from the experiments. The results show that the most important parameter for the initial condition of this phase is the total mass and its initial distribution. This gives the requirement for a premixing calculation. On the other hand, for higher melt volume fraction case, the fragmentation is strong so that the local pressure can exceed over the EOS maximum pressure of the code, which lead to the incorrect calculation or divergence of the calculation. (Suetake, M.)
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
Calculation of magnetic hyperfine constants
International Nuclear Information System (INIS)
Bufaical, R.F.; Maffeo, B.; Brandi, H.S.
1975-01-01
The magnetic hyperfine constants of the V sub(K) center in CaF 2 , SrF 2 and BaF 2 have been calculated assuming a phenomenological model, based on the F 2 - 'central molucule', to describe the wavefunction of the defect. Calculations have shown that introduction of a small degree of covalence, between this central molecule and neighboring ions, is necessary to improve the electronic structure description of the defect. It was also shown that the results for the hyperfine constants are strongly dependent on the relaxations of the ions neighboring the central molecule; these relaxations have been determined by fitting the experimental data. The present results are compared with other previous calculations where similar and different theoretical methods have been used
Parameters calculation of shielding experiment
International Nuclear Information System (INIS)
Gavazza, S.
1986-02-01
The radiation transport methodology comparing the calculated reactions and dose rates for neutrons and gama-rays, with experimental measurements obtained on iron shield, irradiated in the YAYOI reactor is evaluated. The ENDF/B-IV and VITAMIN-C libraries and the AMPX-II modular system, for cross sections generation collapsed by the ANISN code were used. The transport calculations were made using the DOT 3.5 code, adjusting the boundary iron shield source spectrum to the reactions and dose rates, measured at the beginning of shield. The neutron and gamma ray distributions calculated on the iron shield presented reasonable agreement with experimental measurements. An experimental arrangement using the IEA-R1 reactor to determine a shielding benchmark is proposed. (Author) [pt
Insertion device calculations with mathematica
Energy Technology Data Exchange (ETDEWEB)
Carr, R. [Stanford Synchrotron Radiation Lab., CA (United States); Lidia, S. [Univ. of California, Davis, CA (United States)
1995-02-01
The design of accelerator insertion devices such as wigglers and undulators has usually been aided by numerical modeling on digital computers, using code in high level languages like Fortran. In the present era, there are higher level programming environments like IDL{reg_sign}, MatLab{reg_sign}, and Mathematica{reg_sign} in which these calculations may be performed by writing much less code, and in which standard mathematical techniques are very easily used. The authors present a suite of standard insertion device modeling routines in Mathematica to illustrate the new techniques. These routines include a simple way to generate magnetic fields using blocks of CSEM materials, trajectory solutions from the Lorentz force equations for given magnetic fields, Bessel function calculations of radiation for wigglers and undulators and general radiation calculations for undulators.
PHEBUS-FPTO Benchmark calculations
International Nuclear Information System (INIS)
Shepherd, I.; Ball, A.; Trambauer, K.; Barbero, F.; Olivar Dominguez, F.; Herranz, L.; Biasi, L.; Fermandjian, J.; Hocke, K.
1991-01-01
This report summarizes a set of pre-test predictions made for the first Phebus-FP test, FPT-O. There were many different calculations, performed by various organizations and they represent the first attempt to calculate the whole experimental sequence, from bundle to containment. Quantitative agreement between the various calculations was not good but the particular models in the code responsible for disagreements were mostly identified. A consensus view was formed as to how the test would proceed. It was found that a successful execution of the test will require a different operating procedure than had been assumed here. Critical areas which require close attention are the need to devize a strategy for the power and flow in the bundle that takes account of uncertainties in the modelling and the shroud conductivity and the necessity to develop a reliable method to achieve the desired thermalhydraulic conditions in the containment
Ganguly, J.; Tirone, M.; Sorcar, N.
2013-12-01
Reliable thermodynamic databases for rock forming minerals are essential for petrological and geodynamic studies. While the available databases (1-3) represent laudable efforts, none seems to be completely satisfactory. We show inter-comparison of phase diagrams computed from different databases and also their comparisons with experimental phase diagrams in complex systems. The results show good agreement and also significant disagreements in some P-T-X regimes; resolution of these disagreements via new experimental and thermodynamic data is needed to sort out the problems and make further progress. Two of the main challenges in the development of databases (4) seem to be (a) appropriate formulation of an EoS for solids that is suitable for studies of Earth and planetary interiors and (b) relatively simple formulations of thermodynamic mixing properties of mantle minerals that perform well within the compositional space of interest. While work on EoS formulation continues, we present a semi-empirical numerical approach that creates a consistent set of material properties (α, K, Cp, Cv) up to very high P-T conditions by satisfying certain physical constraints. Adequate experimental data are not available to constrain the mixing properties of several minerals that would be valid over the compositional range of interest in the natural environments. We have, thus, pursued an alternative approach on the basis of physical and crystal-chemical data. It is found that combination of elastic mixing energy, incorporating the effect of multi-atom interactions (5, 6), and crystal-field (CF) energy of mixing provide enthalpy of mixing in binary solid solutions that are in good agreement with experimental and calorimetric data. The CF-splitting vs. composition in a solid solution involving transition metal ion may be approximated by a semi-empirical relation using mean metal-oxygen bond-distance when such data are not available from spectroscopic studies. We also discuss the
Automatic calculations of electroweak processes
International Nuclear Information System (INIS)
Ishikawa, T.; Kawabata, S.; Kurihara, Y.; Shimizu, Y.; Kaneko, T.; Kato, K.; Tanaka, H.
1996-01-01
GRACE system is an excellent tool for calculating the cross section and for generating event of the elementary process automatically. However it is not always easy for beginners to use. An interactive version of GRACE is being developed so as to be a user friendly system. Since it works exactly in the same environment as PAW, all functions of PAW are available for handling any histogram information produced by GRACE. As its application the cross sections of all elementary processes with up to 5-body final states induced by e + e - interaction are going to be calculated and to be summarized as a catalogue. (author)
Calculation methods in program CCRMN
Energy Technology Data Exchange (ETDEWEB)
Chonghai, Cai [Nankai Univ., Tianjin (China). Dept. of Physics; Qingbiao, Shen [Chinese Nuclear Data Center, Beijing, BJ (China)
1996-06-01
CCRMN is a program for calculating complex reactions of a medium-heavy nucleus with six light particles. In CCRMN, the incoming particles can be neutrons, protons, {sup 4}He, deuterons, tritons and {sup 3}He. the CCRMN code is constructed within the framework of the optical model, pre-equilibrium statistical theory based on the exciton model and the evaporation model. CCRMN is valid in 1{approx} MeV energy region, it can give correct results for optical model quantities and all kinds of reaction cross sections. This program has been applied in practical calculations and got reasonable results.
Friction and wear calculation methods
Kragelsky, I V; Kombalov, V S
1981-01-01
Friction and Wear: Calculation Methods provides an introduction to the main theories of a new branch of mechanics known as """"contact interaction of solids in relative motion."""" This branch is closely bound up with other sciences, especially physics and chemistry. The book analyzes the nature of friction and wear, and some theoretical relationships that link the characteristics of the processes and the properties of the contacting bodies essential for practical application of the theories in calculating friction forces and wear values. The effect of the environment on friction and wear is a
Selfconsistent calculations at finite temperatures
International Nuclear Information System (INIS)
Brack, M.; Quentin, P.
1975-01-01
Calculations have been done for the spherical nuclei 40 Ca, 208 Pb and the hypothetical superheavy nucleus with Z=114, A=298, as well as for the deformed nucleus 168 Yb. The temperature T was varied from zero up to 5 MeV. For T>3 MeV, some numerical problems arise in connection with the optimization of the basis when calculating deformed nuclei. However, at these high temperatures the occupation numbers in the continuum are sufficiently large so that the nucleus starts evaporating particles and no equilibrium state can be described. Results are obtained for excitation energies and entropies. (Auth.)
Benchmark neutron porosity log calculations
International Nuclear Information System (INIS)
Little, R.C.; Michael, M.; Verghese, K.; Gardner, R.P.
1989-01-01
Calculations have been made for a benchmark neutron porosity log problem with the general purpose Monte Carlo code MCNP and the specific purpose Monte Carlo code McDNL. For accuracy and timing comparison purposes the CRAY XMP and MicroVax II computers have been used with these codes. The CRAY has been used for an analog version of the MCNP code while the MicroVax II has been used for the optimized variance reduction versions of both codes. Results indicate that the two codes give the same results within calculated standard deviations. Comparisons are given and discussed for accuracy (precision) and computation times for the two codes
Molecular calculations with B functions
International Nuclear Information System (INIS)
Steinborn, E.O.; Homeier, H.H.H.; Ema, I.; Lopez, R.; Ramirez, G.
2000-01-01
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals and the three-center nuclear attraction integrals are computed by direct procedures, using previously developed algorithms. The three- and four-center electron repulsion integrals are computed by means of Gaussian expansions of the B functions. A new procedure for obtaining these expansions is also reported. Some results on full molecular calculations are included to show the capabilities of the program and the quality of the B functions to represent the electronic functions in molecules
Lattice calculations in gauge theory
International Nuclear Information System (INIS)
Rebbi, C.
1985-01-01
The lattice formulation of quantum gauge theories is discussed as a viable technique for quantitative studies of nonperturbative effects in QCD. Evidence is presented to ascertain that whole classes of lattice actions produce a universal continuum limit. Discrepancies between numerical results from Monto Carlo simulations for the pure gauge system and for the system with gauge and quark fields are discussed. Numerical calculations for QCD require very substantial computational resources. The use of powerful vector processors of special purpose machines, in extending the scope and magnitude or the calculations is considered, and one may reasonably expect that in the near future good quantitative predictions will be obtained for QCD
Methods for Melting Temperature Calculation
Hong, Qi-Jun
Melting temperature calculation has important applications in the theoretical study of phase diagrams and computational materials screenings. In this thesis, we present two new methods, i.e., the improved Widom's particle insertion method and the small-cell coexistence method, which we developed in order to capture melting temperatures both accurately and quickly. We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments. We propose the small-cell coexistence method based on the statistical analysis of small-size coexistence MD simulations. It eliminates the risk of a metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated melting points. The method converges to the exact result in the limit of a large system size. An accuracy within 100 K in melting temperature is usually achieved when the simulation contains more than 100 atoms. DFT examples of Tantalum, high-pressure Sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which
Analytical formulas for calculation of K X-ray production cross sections by alpha ions
International Nuclear Information System (INIS)
Abdellatif, A.; Kahoul, A.; Deghfel, B.; Nekkab, M.; Medjadi, D.E.
2012-01-01
In the present study, different procedures are followed to deduce the semi-empirical and the empirical K X-rayX-ray production cross sections induced by alpha ions from the available experimental data and the theoretical results of the ECPSSR model for elements with 20≤Z≤30. The deduced K X-ray production cross sections are compared with predictions from ECPSSR model and with other earlier works. Generally, the deduced K X-ray production cross sections obtained by fitting the available experimental data for each element separately give the most reliable values than those obtained by a global fit. - Highlights: ► The results were presented for elements with atomic numbers 20≤Z≤30 by alpha impact. ► The present semi-empirical formulas were derived from both theoretical and experimental values. ► The available experimental data are directly fitted to deduce the empirical one. ► The results obtained for each element separately give the most reliable values than those obtained by a global fit. ► This procedure is proposed as a black-box way to quickly estimate the cross section.
Development of My Footprint Calculator
Mummidisetti, Karthik
The Environmental footprint is a very powerful tool that helps an individual to understand how their everyday activities are impacting environmental surroundings. Data shows that global climate change, which is a growing concern for nations all over the world, is already affecting humankind, plants and animals through raising ocean levels, droughts & desertification and changing weather patterns. In addition to a wide range of policy measures implemented by national and state governments, it is necessary for individuals to understand the impact that their lifestyle may have on their personal environmental footprint, and thus over the global climate change. "My Footprint Calculator" (myfootprintcalculator.com) has been designed to be one the simplest, yet comprehensive, web tools to help individuals calculate and understand their personal environmental impact. "My Footprint Calculator" is a website that queries users about their everyday habits and activities and calculates their personal impact on the environment. This website was re-designed to help users determine their environmental impact in various aspects of their lives ranging from transportation and recycling habits to water and energy usage with the addition of new features that will allow users to share their experiences and their best practices with other users interested in reducing their personal Environmental footprint. The collected data is stored in the database and a future goal of this work plans to analyze the collected data from all users (anonymously) for developing relevant trends and statistics.
Calculations of nucleon structure functions
International Nuclear Information System (INIS)
Signal, A.I.
1990-01-01
We present a method of calculating deep inelastic nucleon structure functions using bag model wavefunctions. Our method uses the Peierls - Yoccoz projection to form translation invariant bag states. We obtain the correct support for the structure functions and satisfy the positivity requirements for quark and anti-quark distribution functions. (orig.)
Data Acquisition and Flux Calculations
DEFF Research Database (Denmark)
Rebmann, C.; Kolle, O; Heinesch, B
2012-01-01
In this chapter, the basic theory and the procedures used to obtain turbulent fluxes of energy, mass, and momentum with the eddy covariance technique will be detailed. This includes a description of data acquisition, pretreatment of high-frequency data and flux calculation....
Ab Initio Calculations of Oxosulfatovanadates
DEFF Research Database (Denmark)
Frøberg, Torben; Johansen, Helge
1996-01-01
Restricted Hartree-Fock and multi-configurational self-consistent-field calculations together with secondorder perturbation theory have been used to study the geometry, the electron density, and the electronicspectrum of (VO2SO4)-. A bidentate sulphate attachment to vanadium was found to be stabl...
Coil protection calculator for TFTR
International Nuclear Information System (INIS)
Marsala, R.J.; Lawson, J.E.; Persing, R.G.; Senko, T.R.; Woolley, R.D.
1989-01-01
A new coil protection system (CPS) is being developed to replace the existing TFTR magnetic coil fault detector. The existing fault detector sacrifices TFTR operating capability for simplicity. The new CPS, when installed in October of 1988, will permit operation up to the actual coil stress limits parameters in real-time. The computation will be done in a microprocessor based Coil Protection Calculator (CPC) currently under construction at PPL. THe new CPC will allow TFTR to operate with higher plasma currents and will permit the optimization of pulse repetition rates. The CPC will provide real-time estimates of critical coil and bus temperatures and stresses based on real-time redundant measurements of coil currents, coil cooling water inlet temperature, and plasma current. The critical parameter calculations are compared to prespecified limits. If these limits are reached or exceeded, protection action will be initiated to a hard wired control system (HCS), which will shut down the power supplies. The CPC consists of a redundant VME based microprocessor system which will sample all input data and compute all stress quantities every ten milliseconds. Thermal calculations will be approximated every 10ms with an exact solution occurring every second. The CPC features continuous cross-checking of redundant input signal, automatic detection of internal failure modes, monitoring and recording of calculated results, and a quick, functional verification of performance via an internal test system. (author)
Faas, S.; Snijders, Jaap; van Lenthe, J.H.; HernandezLaguna, A; Maruani, J; McWeeny, R; Wilson, S
2000-01-01
In this paper we present the first application of the ZORA (Zeroth Order Regular Approximation of the Dirac Fock equation) formalism in Ab Initio electronic structure calculations. The ZORA method, which has been tested previously in the context of Density Functional Theory, has been implemented in
Introduction to calculations of recuperators
International Nuclear Information System (INIS)
Dollar, M.
1977-01-01
Physical principles of heat transfer between fluid under turbulent flow conditions and a wall of a duct are described. The methods of calculations of heat transfer coefficient and the theory of recuperative heat exchangers are presented. Numerical examples are given to illustrate the theory. (author)
Photoproduction data for heating calculations
International Nuclear Information System (INIS)
Van der Marck, Steven C.; Koning, Arjan J.; Rochman, Dimitri
2008-01-01
For irradiations in a materials test reactor, the prediction of the amount of gamma heating in the reactor is important. Only a good predictive calculation will lead to an irradiation in which the specified temperatures are reached. The photons produced by fission product decay are often missing in spectrum calculations for a reactor, but the contribution of the photons can be computed effectively using engineering correlations for the amount of fission product decay and the ensuing photon spectrum. The prompt photons are usually calculated by a spectrum code based on the underlying nuclear data libraries. For most of the important nuclides, the nuclear data libraries contain data for the photon productions rates. However, there are still many nuclides for which the photon production data are missing, and some of these nuclides contribute to gamma heating. In this paper it is estimated what the contributions to heating are from photon production on nuclides such as 236 U, 238 Pu, 135 I, 135 Xe, 147 Pm, 148 Pm, 148m Pm, and 149 Sm. Also, simple arguments are given to judge the effect from photon production on all other (lumped) fission products, and from 28 Al decay. For all these calculations the High Flux Reactor is used as an example. (authors)
Methods for magnetostatic field calculation
International Nuclear Information System (INIS)
Vorozhtsov, S.B.
1984-01-01
Two methods for magnetostatic field calculation: differential and integrat are considered. Both approaches are shown to have certain merits and drawbacks, choice of the method depend on the type of the solved problem. An opportunity of combination of these tWo methods in one algorithm (hybrid method) is considered
Prenatal radiation exposure. Dose calculation
International Nuclear Information System (INIS)
Scharwaechter, C.; Schwartz, C.A.; Haage, P.; Roeser, A.
2015-01-01
The unborn child requires special protection. In this context, the indication for an X-ray examination is to be checked critically. If thereupon radiation of the lower abdomen including the uterus cannot be avoided, the examination should be postponed until the end of pregnancy or alternative examination techniques should be considered. Under certain circumstances, either accidental or in unavoidable cases after a thorough risk assessment, radiation exposure of the unborn may take place. In some of these cases an expert radiation hygiene consultation may be required. This consultation should comprise the expected risks for the unborn while not perturbing the mother or the involved medical staff. For the risk assessment in case of an in-utero X-ray exposition deterministic damages with a defined threshold dose are distinguished from stochastic damages without a definable threshold dose. The occurrence of deterministic damages depends on the dose and the developmental stage of the unborn at the time of radiation. To calculate the risks of an in-utero radiation exposure a three-stage concept is commonly applied. Depending on the amount of radiation, the radiation dose is either estimated, roughly calculated using standard tables or, in critical cases, accurately calculated based on the individual event. The complexity of the calculation thereby increases from stage to stage. An estimation based on stage one is easily feasible whereas calculations based on stages two and especially three are more complex and often necessitate execution by specialists. This article demonstrates in detail the risks for the unborn child pertaining to its developmental phase and explains the three-stage concept as an evaluation scheme. It should be noted, that all risk estimations are subject to considerable uncertainties.
Calculating zeros: Non-equilibrium free energy calculations
International Nuclear Information System (INIS)
Oostenbrink, Chris; Gunsteren, Wilfred F. van
2006-01-01
Free energy calculations on three model processes with theoretically known free energy changes have been performed using short simulation times. A comparison between equilibrium (thermodynamic integration) and non-equilibrium (fast growth) methods has been made in order to assess the accuracy and precision of these methods. The three processes have been chosen to represent processes often observed in biomolecular free energy calculations. They involve a redistribution of charges, the creation and annihilation of neutral particles and conformational changes. At very short overall simulation times, the thermodynamic integration approach using discrete steps is most accurate. More importantly, reasonable accuracy can be obtained using this method which seems independent of the overall simulation time. In cases where slow conformational changes play a role, fast growth simulations might have an advantage over discrete thermodynamic integration where sufficient sampling needs to be obtained at every λ-point, but only if the initial conformations do properly represent an equilibrium ensemble. From these three test cases practical lessons can be learned that will be applicable to biomolecular free energy calculations
Sementa, L; Wijzenbroek, M; van Kolck, B J; Somers, M F; Al-Halabi, A; Busnengo, H F; Olsen, R A; Kroes, G J; Rutkowski, M; Thewes, C; Kleimeier, N F; Zacharias, H
2013-01-28
We present new experimental and theoretical results for reactive scattering of dihydrogen from Cu(100). In the new experiments, the associative desorption of H(2) is studied in a velocity resolved and final rovibrational state selected manner, using time-of-flight techniques in combination with resonance-enhanced multi-photon ionization laser detection. Average desorption energies and rotational quadrupole alignment parameters were obtained in this way for a number of (v = 0, 1) rotational states, v being the vibrational quantum number. Results of quantum dynamics calculations based on a potential energy surface computed with a specific reaction parameter (SRP) density functional, which was derived earlier for dihydrogen interacting with Cu(111), are compared with the results of the new experiments and with the results of previous molecular beam experiments on sticking of H(2) and on rovibrationally elastic and inelastic scattering of H(2) and D(2) from Cu(100). The calculations use the Born-Oppenheimer and static surface approximations. With the functional derived semi-empirically for dihydrogen + Cu(111), a chemically accurate description is obtained of the molecular beam experiments on sticking of H(2) on Cu(100), and a highly accurate description is obtained of rovibrationally elastic and inelastic scattering of D(2) from Cu(100) and of the orientational dependence of the reaction of (v = 1, j = 2 - 4) H(2) on Cu(100). This suggests that a SRP density functional derived for H(2) interacting with a specific low index face of a metal will yield accurate results for H(2) reactively scattering from another low index face of the same metal, and that it may also yield accurate results for H(2) interacting with a defected (e.g., stepped) surface of that same metal, in a system of catalytic interest. However, the description that was obtained of the average desorption energies, of rovibrationally elastic and inelastic scattering of H(2) from Cu(100), and of the
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.
Using BRDFs for accurate albedo calculations and adjacency effect corrections
Energy Technology Data Exchange (ETDEWEB)
Borel, C.C.; Gerstl, S.A.W.
1996-09-01
In this paper the authors discuss two uses of BRDFs in remote sensing: (1) in determining the clear sky top of the atmosphere (TOA) albedo, (2) in quantifying the effect of the BRDF on the adjacency point-spread function and on atmospheric corrections. The TOA spectral albedo is an important parameter retrieved by the Multi-angle Imaging Spectro-Radiometer (MISR). Its accuracy depends mainly on how well one can model the surface BRDF for many different situations. The authors present results from an algorithm which matches several semi-empirical functions to the nine MISR measured BRFs that are then numerically integrated to yield the clear sky TOA spectral albedo in four spectral channels. They show that absolute accuracies in the albedo of better than 1% are possible for the visible and better than 2% in the near infrared channels. Using a simplified extensive radiosity model, the authors show that the shape of the adjacency point-spread function (PSF) depends on the underlying surface BRDFs. The adjacency point-spread function at a given offset (x,y) from the center pixel is given by the integral of transmission-weighted products of BRDF and scattering phase function along the line of sight.
Mechanical calculation of heat exchangers
International Nuclear Information System (INIS)
Osweiller, Francis.
1977-01-01
Many heat exchangers are still being dimensioned at the present time by means of the American TEMA code (Tubular Exchanger Manufacturers Association). The basic formula of this code often gives rise to significant tubular plate thicknesses which, apart from the cost of materials, involve significant machining. Some constructors have brought into use calculation methods that are more analytic so as to take into better consideration the mechanical phenomena which come into play in a heat exchanger. After a brief analysis of these methods it is shown, how the original TEMA formulations have changed to reach the present version and how this code has incorporated Gardner's results for treating exchangers with two fixed heads. A formal and numerical comparison is then made of the analytical and TEMA methods by attempting to highlight a code based on these methods or a computer calculation programme in relation to the TEMA code [fr
CONTRIBUTION FOR MINING ATMOSPHERE CALCULATION
Directory of Open Access Journals (Sweden)
Franica Trojanović
1989-12-01
Full Text Available Humid air is an unavoidable feature of mining atmosphere, which plays a significant role in defining the climate conditions as well as permitted circumstances for normal mining work. Saturated humid air prevents heat conduction from the human body by means of evaporation. Consequently, it is of primary interest in the mining practice to establish the relative air humidity either by means of direct or indirect methods. Percentage of water in the surrounding air may be determined in various procedures including tables, diagrams or particular calculations, where each technique has its specific advantages and disadvantages. Classical calculation is done according to Sprung's formula, in which case partial steam pressure should also be taken from the steam table. The new method without the use of diagram or tables, established on the functional relation of pressure and temperature on saturated line, is presented here for the first time (the paper is published in Croatian.
The Collective Practice of Calculation
DEFF Research Database (Denmark)
Schrøder, Ida
The calculation of costs plays an increasingly large role in the decision-making processes of public sector human service organizations. This has brought scholars of management accounting to investigate the relationship between caring professions and demands to make economic entities of the service...... productions as either a process of hybridization or conflict. With these approaches, though, they fail to interrogate the possibility that professional action might not be either the one or the other, but entail a broad variety of relationships between calculations and judgements. This paper elaborates...... and judgement to reach decisions to invest in social services. The line is not drawn between the two, but between the material arrangements that make decisions possible. This implies that the insisting on qualitatively based decisions gives the professionals agency to collectively engage in practical...
Computer programs for lattice calculations
International Nuclear Information System (INIS)
Keil, E.; Reich, K.H.
1984-01-01
The aim of the workshop was to find out whether some standardisation could be achieved for future work in this field. A certain amount of useful information was unearthed, and desirable features of a ''standard'' program emerged. Progress is not expected to be breathtaking, although participants (practically from all interested US, Canadian and European accelerator laboratories) agreed that the mathematics of the existing programs is more or less the same. Apart from the NIH (not invented here) effect, there is a - to quite some extent understandable - tendency to stay with a program one knows and to add to it if unavoidable rather than to start using a new one. Users of the well supported program TRANSPORT (designed for beam line calculations) would prefer to have it fully extended for lattice calculations (to some extent already possible now), while SYNCH users wish to see that program provided with a user-friendly input, rather than spending time and effort for mastering a new program
Coil protection calculator for TFTR
International Nuclear Information System (INIS)
Marsala, R.J.; Woolley, R.D.
1987-01-01
A new coil protection calculator (CPC) is presented in this paper. It is now being developed for TFTR's magnetic field coils will replace the existing coil fault detector. The existing fault detector sacrifices TFTR operating capability for simplicity. The new CPC will permit operation up to the actual coil limits by accurately and continuously computing coil parameters in real-time. The improvement will allow TFTR to operate with higher plasma currents and will permit the optimization of pulse repetition rates
Rotor calculations for neutron spectroscopy
International Nuclear Information System (INIS)
Gobert, G.
1968-01-01
The determination of stress in a rotating disk plane of symmetry normal to the axis of rotation has been studied by a number of investigators. In a recent paper Reich gives an operating process for an analytical solution in an asymmetric rotating disk. In the report we give the calculation of finite difference stress solutions applicable to the two rotating disks. The equations are then programmed for the 360.75 computer by Fortran methods concerning the rotors of choppers. (author) [fr
Parallel plasma fluid turbulence calculations
International Nuclear Information System (INIS)
Leboeuf, J.N.; Carreras, B.A.; Charlton, L.A.; Drake, J.B.; Lynch, V.E.; Newman, D.E.; Sidikman, K.L.; Spong, D.A.
1994-01-01
The study of plasma turbulence and transport is a complex problem of critical importance for fusion-relevant plasmas. To this day, the fluid treatment of plasma dynamics is the best approach to realistic physics at the high resolution required for certain experimentally relevant calculations. Core and edge turbulence in a magnetic fusion device have been modeled using state-of-the-art, nonlinear, three-dimensional, initial-value fluid and gyrofluid codes. Parallel implementation of these models on diverse platforms--vector parallel (National Energy Research Supercomputer Center's CRAY Y-MP C90), massively parallel (Intel Paragon XP/S 35), and serial parallel (clusters of high-performance workstations using the Parallel Virtual Machine protocol)--offers a variety of paths to high resolution and significant improvements in real-time efficiency, each with its own advantages. The largest and most efficient calculations have been performed at the 200 Mword memory limit on the C90 in dedicated mode, where an overlap of 12 to 13 out of a maximum of 16 processors has been achieved with a gyrofluid model of core fluctuations. The richness of the physics captured by these calculations is commensurate with the increased resolution and efficiency and is limited only by the ingenuity brought to the analysis of the massive amounts of data generated
Microcomputer generated pipe support calculations
International Nuclear Information System (INIS)
Hankinson, R.F.; Czarnowski, P.; Roemer, R.E.
1991-01-01
The cost and complexity of pipe support design has been a continuing challenge to the construction and modification of commercial nuclear facilities. Typically, pipe support design or qualification projects have required large numbers of engineers centrally located with access to mainframe computer facilities. Much engineering time has been spent repetitively performing a sequence of tasks to address complex design criteria and consolidating the results of calculations into documentation packages in accordance with strict quality requirements. The continuing challenges of cost and quality, the need for support engineering services at operating plant sites, and the substantial recent advances in microcomputer systems suggested that a stand-alone microcomputer pipe support calculation generator was feasible and had become a necessity for providing cost-effective and high quality pipe support engineering services to the industry. This paper outlines the preparation for, and the development of, an integrated pipe support design/evaluation software system which maintains all computer programs in the same environment, minimizes manual performance of standard or repetitive tasks, and generates a high quality calculation which is consistent and easily followed
Calculational methods for lattice cells
International Nuclear Information System (INIS)
Askew, J.R.
1980-01-01
At the current stage of development, direct simulation of all the processes involved in the reactor to the degree of accuracy required is not an economic proposition, and this is achieved by progressive synthesis of models for parts of the full space/angle/energy neutron behaviour. The split between reactor and lattice calculations is one such simplification. Most reactors are constructed of repetitions of similar geometric units, the fuel elements, having broadly similar properties. Thus the provision of detailed predictions of their behaviour is an important step towards overall modelling. We shall be dealing with these lattice methods in this series of lectures, but will refer back from time to time to their relationship with overall reactor calculation The lattice cell is itself composed of somewhat similar sub-units, the fuel pins, and will itself often rely upon a further break down of modelling. Construction of a good model depends upon the identification, on physical and mathematical grounds, of the most helpful division of the calculation at this level
Calculation of groundwater travel time
International Nuclear Information System (INIS)
Arnett, R.C.; Sagar, B.; Baca, R.G.
1984-12-01
Pre-waste-emplacement groundwater travel time is one indicator of the isolation capability of the geologic system surrounding a repository. Two distinct modeling approaches exist for prediction of groundwater flow paths and travel times from the repository location to the designated accessible environment boundary. These two approaches are: (1) the deterministic approach which calculates a single value prediction of groundwater travel time based on average values for input parameters and (2) the stochastic approach which yields a distribution of possible groundwater travel times as a function of the nature and magnitude of uncertainties in the model inputs. The purposes of this report are to (1) document the theoretical (i.e., mathematical) basis used to calculate groundwater pathlines and travel times in a basalt system, (2) outline limitations and ranges of applicability of the deterministic modeling approach, and (3) explain the motivation for the use of the stochastic modeling approach currently being used to predict groundwater pathlines and travel times for the Hanford Site. Example calculations of groundwater travel times are presented to highlight and compare the differences between the deterministic and stochastic modeling approaches. 28 refs
Nuclear data library in design calculation
International Nuclear Information System (INIS)
Hirano, Go; Kosaka, Shinya
2006-01-01
In core design calculation, nuclear data takes part as multi group cross section library during the assembly calculation, which is the first stage of a core design calculation. This report summarizes the multi group cross section libraries used in assembly calculations and also presents the methods adopted for resonance and assembly calculation. (author)
Calculation of gas turbine characteristic
Mamaev, B. I.; Murashko, V. L.
2016-04-01
The reasons and regularities of vapor flow and turbine parameter variation depending on the total pressure drop rate π* and rotor rotation frequency n are studied, as exemplified by a two-stage compressor turbine of a power-generating gas turbine installation. The turbine characteristic is calculated in a wide range of mode parameters using the method in which analytical dependences provide high accuracy for the calculated flow output angle and different types of gas dynamic losses are determined with account of the influence of blade row geometry, blade surface roughness, angles, compressibility, Reynolds number, and flow turbulence. The method provides satisfactory agreement of results of calculation and turbine testing. In the design mode, the operation conditions for the blade rows are favorable, the flow output velocities are close to the optimal ones, the angles of incidence are small, and the flow "choking" modes (with respect to consumption) in the rows are absent. High performance and a nearly axial flow behind the turbine are obtained. Reduction of the rotor rotation frequency and variation of the pressure drop change the flow parameters, the parameters of the stages and the turbine, as well as the form of the characteristic. In particular, for decreased n, nonmonotonic variation of the second stage reactivity with increasing π* is observed. It is demonstrated that the turbine characteristic is mainly determined by the influence of the angles of incidence and the velocity at the output of the rows on the losses and the flow output angle. The account of the growing flow output angle due to the positive angle of incidence for decreased rotation frequencies results in a considerable change of the characteristic: poorer performance, redistribution of the pressure drop at the stages, and change of reactivities, growth of the turbine capacity, and change of the angle and flow velocity behind the turbine.
Calculation of Rydberg interaction potentials
DEFF Research Database (Denmark)
Weber, Sebastian; Tresp, Christoph; Menke, Henri
2017-01-01
The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence...... for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up...
FIPRED Project - Experiments and calculations
International Nuclear Information System (INIS)
Ohai, D.; Dumitrescu, I.; Doca, C.; Meleg, T.; Benga, D.
2009-01-01
Full text: The FIPRED (Fission Products Release from Debris Bed) Project was developed by INR in the framework of EC FP6 SARNET (2004-2008) and will be continued in EC FP6 SARNET2 (2009-2013). The project objective is the evaluation of fission product release from debris bed resulted after reactor severe accident by natural UO 2 sintered pellets self disintegration by oxidation. A large experimental program was performed covering the main parameters influencing granulometric distribution of powders (fragments) resulted from UO 2 sintered pellets self disintegration by air oxidation. The paper presents experimental results obtained and material equation obtained by mathematical calculations. (authors)
The Dental Trauma Internet Calculator
DEFF Research Database (Denmark)
Gerds, Thomas Alexander; Lauridsen, Eva Fejerskov; Christensen, Søren Steno Ahrensburg
2012-01-01
Background/Aim Prediction tools are increasingly used to inform patients about the future dental health outcome. Advanced statistical methods are required to arrive at unbiased predictions based on follow-up studies. Material and Methods The Internet risk calculator at the Dental Trauma Guide...... provides prognoses for teeth with traumatic injuries based on the Copenhagen trauma database: http://www.dentaltraumaguide.org The database includes 2191 traumatized permanent teeth from 1282 patients that were treated at the dental trauma unit at the University Hospital in Copenhagen (Denmark...
Perturbation calculations with Wilson loop
International Nuclear Information System (INIS)
Peixoto Junior, L.B.
1984-01-01
We present perturbative calculations with the Wilson loop (WL). The dimensional regularization method is used with a special attention concerning to the problem of divergences in the WL expansion in second and fourth orders, in three and four dimensions. We show that the residue in the pole, in 4d, of the fourth order graphs contribution sum is important for the charge renormalization. We compute up to second order the exact expression of the WL, in three-dimensional gauge theories with topological mass as well as its assimptotic behaviour for small and large distances. the author [pt
Symmetries applied to reactor calculations
International Nuclear Information System (INIS)
Makai, M.
1982-03-01
Three problems of a reactor-calculational model are discussed with the help of symmetry considerations. 1/ A coarse mesh method applicable to any geometry is derived. It is shown that the coarse mesh solution can be constructed from a few standard boundary value problems. 2/ A second stage homogenization method is given based on the Bloch theorem. This ensures the continuity of the current and the flux at the boundary. 3/ The validity of the micro-macro separation is shown for heterogeneous lattices. A formula for the neutron density is derived for cell homogenization. (author)
Criticality calculations for safety analysis
International Nuclear Information System (INIS)
Vellozo, S.O.
1981-01-01
Criticality studies in uranium nitrate and plutonium nitrate aqueous solutions were done. For uranium compound three basic computer codes are used: GAMTEC-II, DTF-IV, KENO-IV. Water was used as refletor and the results obtained with the different computer codes were analyzed and compared with the 'Handbuck zur Kriticalitat'. The cross sections and the cylindrical geometry were generated by Gamtec-II computer code. In the second compound the thickness of the recipient with plutonium nitrate are used with rectangular geometry and concret reflector. The effective multiplication constant was calculated with the Gamtec-II and Keno-IV library. The results show many differences. (E.G) [pt
Calculable resistors of coaxial design
International Nuclear Information System (INIS)
Kucera, J; Vollmer, E; Schurr, J; Bohacek, J
2009-01-01
1000 Ω and 1290.64 Ω coaxial resistors with calculable frequency dependence have been realized at PTB to be used in quantum Hall effect-based impedance measurements. In contradistinction to common designs of coaxial resistors, the design described in this paper makes it possible to remove the resistive element from the shield and to handle it without cutting the outer cylindrical shield of the resistor. Emphasis has been given to manufacturing technology and suppressing unwanted sources of frequency dependence. The adjustment accuracy is better than 10 µΩ Ω −1
Radiation shielding calculation using MCNP
International Nuclear Information System (INIS)
Masukawa, Fumihiro
2001-01-01
To verify the Monte Carlo code MCNP4A as a tool to generate the reference data in the shielding designs and the safety evaluations, various shielding benchmark experiments were analyzed using this code. These experiments were categorized in three types of the shielding subjects; bulk shielding, streaming, and skyshine. For the variance reduction technique, which is indispensable to get meaningful results with the Monte Carlo shielding calculation, we mainly used the weight window, the energy dependent Russian roulette and spitting. As a whole, our analyses performed enough small statistical errors and showed good agreements with these experiments. (author)
Techniques of nuclear structure calculations
International Nuclear Information System (INIS)
Dyson, R.D.
1967-04-01
The quasiparticle method for identical particles interacting through pairing forces has been extended by others for use with systems of neutrons and protons. The method is to project isospin from separately considered neutron and proton quasiparticle wavefunctions. This is discussed in detail, and it seems that the projection may not be important. Therefore unprojected quasiparticle wavefunctions are tried with some success as a basis of states in which to diagonalize a realistic nuclear Hamiltonian. Brief unrelated calculations on nuclei of mass 19 and the SU(3) classification of states in the p-f shell are also presented. (author)
Neutronic calculation of reactor cells
International Nuclear Information System (INIS)
Jaliff, J.O.
1981-01-01
Multigroup calculations of cylindrical pin cells were programmed, in Fortran IV, upon the basis of collision probabilities in each energy group. A rational approximation to the fuel-to-fuel collision probability in resonance groups was used. Together with the intermediate resonance theory, cross sections corrected for heterogeneity and absorber interactions were found. For the optimization of the program, the cell of a BWR reactor was taken as reference. Data for such a cell and the reactor's operating conditions are presented. PINCEL is a fast and flexible program, with checked results, around a 69-group library. (M.E.L.) [es
Electronics reliability calculation and design
Dummer, Geoffrey W A; Hiller, N
1966-01-01
Electronics Reliability-Calculation and Design provides an introduction to the fundamental concepts of reliability. The increasing complexity of electronic equipment has made problems in designing and manufacturing a reliable product more and more difficult. Specific techniques have been developed that enable designers to integrate reliability into their products, and reliability has become a science in its own right. The book begins with a discussion of basic mathematical and statistical concepts, including arithmetic mean, frequency distribution, median and mode, scatter or dispersion of mea
Digital calculations of engine cycles
Starkman, E S; Taylor, C Fayette
1964-01-01
Digital Calculations of Engine Cycles is a collection of seven papers which were presented before technical meetings of the Society of Automotive Engineers during 1962 and 1963. The papers cover the spectrum of the subject of engine cycle events, ranging from an examination of composition and properties of the working fluid to simulation of the pressure-time events in the combustion chamber. The volume has been organized to present the material in a logical sequence. The first two chapters are concerned with the equilibrium states of the working fluid. These include the concentrations of var
Methods for calculating nonconcave entropies
International Nuclear Information System (INIS)
Touchette, Hugo
2010-01-01
Five different methods which can be used to analytically calculate entropies that are nonconcave as functions of the energy in the thermodynamic limit are discussed and compared. The five methods are based on the following ideas and techniques: (i) microcanonical contraction, (ii) metastable branches of the free energy, (iii) generalized canonical ensembles with specific illustrations involving the so-called Gaussian and Betrag ensembles, (iv) the restricted canonical ensemble, and (v) the inverse Laplace transform. A simple long-range spin model having a nonconcave entropy is used to illustrate each method
FRELIB, Failure Reliability Index Calculation
International Nuclear Information System (INIS)
Parkinson, D.B.; Oestergaard, C.
1984-01-01
1 - Description of problem or function: Calculation of the reliability index given the failure boundary. A linearization point (design point) is found on the failure boundary for a stationary reliability index (min) and a stationary failure probability density function along the failure boundary, provided that the basic variables are normally distributed. 2 - Method of solution: Iteration along the failure boundary which must be specified - together with its partial derivatives with respect to the basic variables - by the user in a subroutine FSUR. 3 - Restrictions on the complexity of the problem: No distribution information included (first-order-second-moment-method). 20 basic variables (could be extended)
Czech Academy of Sciences Publication Activity Database
Setničková, Kateřina; Wagner, Zdeněk; Noble, R.; Uchytil, Petr
2011-01-01
Roč. 66, č. 22 (2011), s. 5566-5574 ISSN 0009-2509 R&D Projects: GA ČR GA104/09/1165; GA MŠk ME 889; GA ČR GCP106/10/J038 Institutional research plan: CEZ:AV0Z40720504 Keywords : mass transfer * diffusion * membrane s Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 2.431, year: 2011
Bertagnolio, Franck; Madsen, Helge Aa.; Fischer, Andreas; Bak, Christian
2018-06-01
In the above-mentioned paper, two model formulae were tuned to fit experimental data of surface pressure spectra measured in various wind tunnels. They correspond to high and low Reynolds number flow scalings, respectively. It turns out that there exist typographical errors in both formulae numbered (9) and (10) in the original paper. There, these formulae read:
Energy Technology Data Exchange (ETDEWEB)
Rodrigues Bittencourt, Guilherme, E-mail: bittencourt@ird.gov.b [Instituto de Radioprotecao e Dosimetria LNMRI/IRD/CNEN, Av. Salvador Allende, s/n Recreio dos Bandeirantes, CEP 22780-160, Rio de Janeiro, RJ (Brazil); Souza Patrao, Karla Cristina de, E-mail: karla@ird.gov.b [Instituto de Radioprotecao e Dosimetria LNMRI/IRD/CNEN, Av. Salvador Allende, s/n Recreio dos Bandeirantes, CEP 22780-160, Rio de Janeiro, RJ (Brazil); Passos Leite, Sandro, E-mail: sandro@ird.gov.b [Programa de Engenharia Nuclear/COPPE, Universidade Federal do Rio de Janeiro, Ilha do Fundao, Caixa Postal 68509, 21945-970, Rio de Janeiro, RJ (Brazil); Wagner Pereira, Walsan, E-mail: walsan@ird.gov.b [Instituto de Radioprotecao e Dosimetria LNMRI/IRD/CNEN, Av. Salvador Allende, s/n Recreio dos Bandeirantes, CEP 22780-160, Rio de Janeiro, RJ (Brazil); Simoes da Fonseca, Evaldo, E-mail: evaldo@ird.gov.b [Instituto de Radioprotecao e Dosimetria LNMRI/IRD/CNEN, Av. Salvador Allende, s/n Recreio dos Bandeirantes, CEP 22780-160, Rio de Janeiro, RJ (Brazil)
2010-12-15
The Manganese sulphate solution has been used for neutron metrology through the method of Manganese Bath. This method uses physical parameters of manganese sulphate solution to obtain its corrections. This work established a functional relationship, using the gravimetric method, between those physical parameters: density, concentration and hydrogen to manganese ratio. Comparisons were done between manganese sulphate solution concentration from the Manganese Bath system of Laboratory of Metrology of Ionising Radiation and estimated values from the functional relationship obtained, showing percentage difference of less than 0.1%. This result demonstrates the usefulness in the correlation of the physical values of the solution to the MB.
International Nuclear Information System (INIS)
Irimescu, Adrian; Merola, Simona Silvia; Tornatore, Cinzia; Valentino, Gerardo
2015-01-01
Highlights: • A new convective heat transfer correlation was developed for spark ignition engines. • Measurements in an experimental optical power unit were used for validation. • Fuel effects were correctly modeled and verified with methane and hydrogen. • Results were compared to two other widely used correlations. • Calibration was found to be easier for the proposed model. - Abstract: Internal combustion engines are still the main technology for energy conversion in automotive transport and are set to remain the main choice of propulsion solutions for some time to come. Development and design of these power units in the quest for improved efficiency and reduced environmental impact is increasingly reliant on simulations in order to reduce costs. Therefore, continuous improvement of sub-models used for numerical investigation is required so that correct and pertinent results are obtained. Convective heat transfer is receiving much attention in this respect, especially as direct injection spark ignition (DISI) engines can feature abnormal combustion phenomena such as mega-knock, mainly driven by local hot spots in the combustion chamber, that can be extremely damaging as they cannot be mitigated with existing control procedures. As a result, thermal stratification is more and more investigated through both quasi-dimensional and more complex computational fluid dynamics (CFD) codes. Alternative fuels are also extensively studied, especially as their specific properties that are different from those of gasoline can make their application challenging, thus requiring further insight in order to identify suitable injection and ignition control strategies. A new convective heat transfer correlation was developed for application in quasi-dimensional models, with a more fundamental basis combined with the application of a flow field model; results were compared to existing and extensively used empirical equations. Assessments were based on in-cylinder pressure measurements performed on a DISI engine fueled with gasoline, combined with the evaluation of flame area through optical techniques. Crank angle resolved UV–visible chemiluminescence was used for the analysis of early stage flame development and cycle resolved acquisitions were employed in order to visualize the main combustion phase. The effect of engine speed, load, spark advance and air–fuel ratio was investigated. Thermodynamic and optical data were found to be well correlated when applying the proposed model that also features simpler calibration. Further validation was performed by using heat flux measurements on another experimental power unit fueled with methane and hydrogen.
Pollack, J. B.; Cuzzi, J. N.
1978-01-01
Mie theory, which is generally used to describe the scattering behavior of particles at a certain wavelength, is only rigorously correct for spherical particles. Particles found as atmospheric constituents, with the exception of cloud droplets, are, however, decidedly nonspherical. An investigation is, therefore, conducted regarding the significant ways in which the scattering behavior of irregularly shaped particles differs from that of spheres. A systematic method is formulated for treating the real scalar scattering behavior. A description is presented of a new semiempirical theory based on simple physical principles and data obtained in laboratory measurements, which successfully reproduces the single scattering phase function for a wide range of particle shapes, sizes, and refractive indices.
Pollack, J. B.; Cuzzi, J. N.
1980-01-01
A semiempirical theory is developed which is based on simple physical principles and comparisons with laboratory measurements. The ultimate utility of this approach rests on its ability to successfully reproduce the observed single-scattering phase function for a wide variety of particle shapes, sizes and refractive indices. This approximate theory is developed for evaluating the interaction of randomly oriented, nonspherical particles with the total intensity component of electromagnetic radiation. Mie theory is used when the particle size parameter x (ratio of particle circumference to wavelength) is less than some upper bound x sub zero (about 5). For x greater than x sub zero, the interaction is divided into three components: diffraction, external reflection and transmission. The application of the theory is illustrated by considering the influence of the shape of tropospheric aerosols on their contribution to the earth's global albedo.
Institute of Scientific and Technical Information of China (English)
刘孝娟; 封继康; 任爱民
2003-01-01
The equilibrium geometries and UV-visible spectra of a series of donor-C60 molecules were obtained by means of the AM1 and INDO/CI method,on the basis of accurate geometric and electronic structures.The nonlinear second-order optical polarizabilities were calculated using the method INDO/SDCI combined with the Sum-Over-States(SOS) expression.The calculatedβ(λ=1.34μm) values are 28.81,48.56,57.33,66.99,70.85,85.84,and 142.14(×10-30 esu) for the molecules A,B,C,D,E,F and G,respectively.The frontier orbitals were plot for the representative molecules in order to exhibit the intramolecular charge transfer.The results indicate the introduction of thienylethylene can enhance the NLO response and the dimethylaniline-substituted dithienyl-ethylene-C60 (molecule G) possesses the largest NLO second-order optical polarizability.The large β values can be attributed to the charge transfer between the substituents and C60,as well as within the three-dimensional conjugated sphere of C60.
Calculational Tool for Skin Contamination Dose Assessment
Hill, R L
2002-01-01
Spreadsheet calculational tool was developed to automate the calculations preformed for dose assessment of skin contamination. This document reports on the design and testing of the spreadsheet calculational tool.
Dissecting Reactor Antineutrino Flux Calculations
Sonzogni, A. A.; McCutchan, E. A.; Hayes, A. C.
2017-09-01
Current predictions for the antineutrino yield and spectra from a nuclear reactor rely on the experimental electron spectra from 235U, 239Pu, 241Pu and a numerical method to convert these aggregate electron spectra into their corresponding antineutrino ones. In the present work we investigate quantitatively some of the basic assumptions and approximations used in the conversion method, studying first the compatibility between two recent approaches for calculating electron and antineutrino spectra. We then explore different possibilities for the disagreement between the measured Daya Bay and the Huber-Mueller antineutrino spectra, including the 238U contribution as well as the effective charge and the allowed shape assumption used in the conversion method. We observe that including a shape correction of about +6 % MeV-1 in conversion calculations can better describe the Daya Bay spectrum. Because of a lack of experimental data, this correction cannot be ruled out, concluding that in order to confirm the existence of the reactor neutrino anomaly, or even quantify it, precisely measured electron spectra for about 50 relevant fission products are needed. With the advent of new rare ion facilities, the measurement of shape factors for these nuclides, for many of which precise beta intensity data from TAGS experiments already exist, would be highly desirable.
NATIONAL STORMWATER CALCULATOR USER'S GUIDE ...
The National Stormwater Calculator is a simple to use tool for computing small site hydrology for any location within the US. It estimates the amount of stormwater runoff generated from a site under different development and control scenarios over a long term period of historical rainfall. The analysis takes into account local soil conditions, slope, land cover and meteorology. Different types of low impact development (LID) practices (also known as green infrastructure) can be employed to help capture and retain rainfall on-site. Future climate change scenarios taken from internationally recognized climate change projections can also be considered. The calculator provides planning level estimates of capital and maintenance costs which will allow planners and managers to evaluate and compare effectiveness and costs of LID controls.The calculator’s primary focus is informing site developers and property owners on how well they can meet a desired stormwater retention target. It can be used to answer such questions as:• What is the largest daily rainfall amount that can be captured by a site in either its pre-development, current, or post-development condition?• To what degree will storms of different magnitudes be captured on site?• What mix of LID controls can be deployed to meet a given stormwater retention target?• How well will LID controls perform under future meteorological projections made by global climate change models?• What are the relativ
Adjoint electron Monte Carlo calculations
International Nuclear Information System (INIS)
Jordan, T.M.
1986-01-01
Adjoint Monte Carlo is the most efficient method for accurate analysis of space systems exposed to natural and artificially enhanced electron environments. Recent adjoint calculations for isotropic electron environments include: comparative data for experimental measurements on electronics boxes; benchmark problem solutions for comparing total dose prediction methodologies; preliminary assessment of sectoring methods used during space system design; and total dose predictions on an electronics package. Adjoint Monte Carlo, forward Monte Carlo, and experiment are in excellent agreement for electron sources that simulate space environments. For electron space environments, adjoint Monte Carlo is clearly superior to forward Monte Carlo, requiring one to two orders of magnitude less computer time for relatively simple geometries. The solid-angle sectoring approximations used for routine design calculations can err by more than a factor of 2 on dose in simple shield geometries. For critical space systems exposed to severe electron environments, these potential sectoring errors demand the establishment of large design margins and/or verification of shield design by adjoint Monte Carlo/experiment
Dispersion relations in loop calculations
International Nuclear Information System (INIS)
Kniehl, B.A.
1996-01-01
These lecture notes give a pedagogical introduction to the use of dispersion relations in loop calculations. We first derive dispersion relations which allow us to recover the real part of a physical amplitude from the knowledge of its absorptive part along the branch cut. In perturbative calculations, the latter may be constructed by means of Cutkosky's rule, which is briefly discussed. For illustration, we apply this procedure at one loop to the photon vacuum-polarization function induced by leptons as well as to the γf anti-f vertex form factor generated by the exchange of a massive vector boson between the two fermion legs. We also show how the hadronic contribution to the photon vacuum polarization may be extracted from the total cross section of hadron production in e + e - annihilation measured as a function of energy. Finally, we outline the application of dispersive techniques at the two-loop level, considering as an example the bosonic decay width of a high-mass Higgs boson. (author)
Neutronics calculation of RTP core
Rabir, Mohamad Hairie B.; Zin, Muhammad Rawi B. Mohamed; Karim, Julia Bt. Abdul; Bayar, Abi Muttaqin B. Jalal; Usang, Mark Dennis Anak; Mustafa, Muhammad Khairul Ariff B.; Hamzah, Na'im Syauqi B.; Said, Norfarizan Bt. Mohd; Jalil, Muhammad Husamuddin B.
2017-01-01
Reactor calculation and simulation are significantly important to ensure safety and better utilization of a research reactor. The Malaysian's PUSPATI TRIGA Reactor (RTP) achieved initial criticality on June 28, 1982. The reactor is designed to effectively implement the various fields of basic nuclear research, manpower training, and production of radioisotopes. Since early 90s, neutronics modelling were used as part of its routine in-core fuel management activities. The are several computer codes have been used in RTP since then, based on 1D neutron diffusion, 2D neutron diffusion and 3D Monte Carlo neutron transport method. This paper describes current progress and overview on neutronics modelling development in RTP. Several important parameters were analysed such as keff, reactivity, neutron flux, power distribution and fission product build-up for the latest core configuration. The developed core neutronics model was validated by means of comparison with experimental and measurement data. Along with the RTP core model, the calculation procedure also developed to establish better prediction capability of RTP's behaviour.
Calculation of sound propagation in fibrous materials
DEFF Research Database (Denmark)
Tarnow, Viggo
1996-01-01
Calculations of attenuation and velocity of audible sound waves in glass wools are presented. The calculations use only the diameters of fibres and the mass density of glass wools as parameters. The calculations are compared with measurements.......Calculations of attenuation and velocity of audible sound waves in glass wools are presented. The calculations use only the diameters of fibres and the mass density of glass wools as parameters. The calculations are compared with measurements....