Directory of Open Access Journals (Sweden)
Yuan-Hao Hsu
2010-03-01
Full Text Available Regulation of Pak2 activity involves at least two mechanisms: (i phosphorylation of the conserved Thr(402 in the activation loop and (ii interaction of the autoinhibitory domain (AID with the catalytic domain. We collected 482 human protein kinase sequences from the kinome database and globally mapped the evolutionary interactions of the residues in the catalytic domain with Thr(402 by sequence-based statistical coupling analysis (SCA. Perturbation of Thr(402 (34.6% suggests a communication pathway between Thr(402 in the activation loop, and Phe(387 (DeltaDeltaE(387F,402T = 2.80 in the magnesium positioning loop, Trp(427 (DeltaDeltaE(427W,402T = 3.12 in the F-helix, and Val(404 (DeltaDeltaE(404V,402T = 4.43 and Gly(405 (DeltaDeltaE(405G,402T = 2.95 in the peptide positioning loop. When compared to the cAMP-dependent protein kinase (PKA and Src, the perturbation pattern of threonine phosphorylation in the activation loop of Pak2 is similar to that of PKA, and different from the tyrosine phosphorylation pattern of Src. Reciprocal coupling analysis by SCA showed the residues perturbed by Thr(402 and the reciprocal coupling pairs formed a network centered at Trp(427 in the F-helix. Nine pairs of reciprocal coupling residues crucial for enzymatic activity and structural stabilization were identified. Pak2, PKA and Src share four pairs. Reciprocal coupling residues exposed to the solvent line up as an activation groove. This is the inhibitor (PKI binding region in PKA and the activation groove for Pak2. This indicates these evolutionary conserved residues are crucial for the catalytic activity of PKA and Pak2.
Marlin, Jerry W; Chang, Yu-Wen E; Ober, Margaret; Handy, Amy; Xu, Wenhao; Jakobi, Rolf
2011-06-01
p21-Activated protein kinase 2 (PAK-2) has both anti- and pro-apoptotic functions depending on its mechanism of activation. Activation of full-length PAK-2 by the monomeric GTPases Cdc42 or Rac stimulates cell survival, whereas caspase activation of PAK-2 to the PAK-2p34 fragment is involved in the apoptotic response. In this study we use functional knockout of PAK-2 and gene replacement with the caspase cleavage-deficient PAK-2D212N mutant to differentiate the biological functions of full-length PAK-2 and caspase-activated PAK-2p34. Knockout of PAK-2 results in embryonic lethality at early stages before organ development, whereas replacement with the caspase cleavage-deficient PAK-2D212N results in viable and healthy mice, indicating that early embryonic lethality is caused by deficiency of full-length PAK-2 rather than lack of caspase activation to the PAK-2p34 fragment. However, deficiency of caspase activation of PAK-2 decreased spontaneous cell death of primary mouse embryonic fibroblasts and increased cell growth at high cell density. In contrast, stress-induced cell death by treatment with the anti-cancer drug cisplatin was not reduced by deficiency of caspase activation of PAK-2, but switched from an apoptotic to a nonapoptotic, caspase-independent mechanism. Homozygous PAK-2D212N primary mouse embryonic fibroblasts that lack the ability to generate the proapoptotic PAK-2p34 show less activation of the effector caspase 3, 6, and 7, indicating that caspase activation of PAK-2 amplifies the apoptotic response through a positive feedback loop resulting in more activation of effector caspases.
P21-activated kinase 2 (PAK2) regulates glucose uptake and insulin sensitivity in neuronal cells.
Varshney, Pallavi; Dey, Chinmoy Sankar
2016-07-05
P21-activated kinases (PAKs) are recently reported as important players of insulin signaling and glucose homeostasis in tissues like muscle, pancreas and liver. However, their role in neuronal insulin signaling is still unknown. Present study reports the involvement of PAK2 in neuronal insulin signaling, glucose uptake and insulin resistance. Irrespective of insulin sensitivity, insulin stimulation decreased PAK2 activity. PAK2 downregulation displayed marked enhancement of GLUT4 translocation with increase in glucose uptake whereas PAK2 over-expression showed its reduction. Treatment with Akti-1/2 and wortmannin suggested that Akt and PI3K are mediators of insulin effect on PAK2 and glucose uptake. Rac1 inhibition demonstrated decreased PAK2 activity while inhibition of PP2A resulted in increased PAK2 activity, with corresponding changes in glucose uptake. Taken together, present study demonstrates an inhibitory role of insulin signaling (via PI3K-Akt) and PP2A on PAK2 activity and establishes PAK2 as a Rac1-dependent negative regulator of neuronal glucose uptake and insulin sensitivity. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.
International Nuclear Information System (INIS)
Hozer, Zoltan; Szabo, Emese; Pinter, Tamas; Varju, Ilona Baracska; Bujtas, Tibor; Farkas, Gabor; Vajda, Nora
2009-01-01
During crud removal operations the integrity of 30 fuel assemblies was lost at high temperature at the unit No. 2 of the Paks NPP. Part of the fission products was released from the damaged fuel into the coolant of the spent fuel storage pool. The gaseous fission products escaped through the chimney from the reactor hall. The volatile and non-volatile materials remained mainly in the coolant and were collected on the filters of water purification system. The activity release from damaged fuel rods during the Paks-2 cleaning tank incident was estimated on the basis of coolant activity concentration measurements and chimney activity data. The typical release rate of noble gases, iodine and caesium was 1-3%. The release of non-volatile fission products and actinides was also detected.
Energy Technology Data Exchange (ETDEWEB)
Hozer, Zoltan, E-mail: hozer@aeki.kfki.h [Hungarian Academy of Sciences KFKI Atomic Energy Research Institute, H-1525 Budapest 114, P.O. Box 49 (Hungary); Szabo, Emese [Hungarian Academy of Sciences KFKI Atomic Energy Research Institute, H-1525 Budapest 114, P.O. Box 49 (Hungary); Pinter, Tamas; Varju, Ilona Baracska; Bujtas, Tibor; Farkas, Gabor [Nuclear Power Plant Paks, H-7031 Paks, P.O. Box 71 (Hungary); Vajda, Nora [Institute of Nuclear Techniques, Budapest University of Technology and Economics, H-1521 Budapest, Muegyetem rakpart 9 (Hungary)
2009-07-01
During crud removal operations the integrity of 30 fuel assemblies was lost at high temperature at the unit No. 2 of the Paks NPP. Part of the fission products was released from the damaged fuel into the coolant of the spent fuel storage pool. The gaseous fission products escaped through the chimney from the reactor hall. The volatile and non-volatile materials remained mainly in the coolant and were collected on the filters of water purification system. The activity release from damaged fuel rods during the Paks-2 cleaning tank incident was estimated on the basis of coolant activity concentration measurements and chimney activity data. The typical release rate of noble gases, iodine and caesium was 1-3%. The release of non-volatile fission products and actinides was also detected.
Rac1-PAK2 pathway is essential for zebrafish heart regeneration
International Nuclear Information System (INIS)
Peng, Xiangwen; He, Quanze; Li, Guobao; Ma, Jinmin; Zhong, Tao P.
2016-01-01
P-21 activated kinases, or PAKs, are serine–threonine kinases that play important roles in diverse heart functions include heart development, cardiovascular development and function in a range of models; however, the mechanisms by which PAKs mediate heart regeneration are unknown. Here, we demonstrate that PAK2 and PAK4 expression is induced in cardiomyocytes and vessels, respectively, following zebrafish heart injury. Inhibition of PAK2 and PAK4 using a specific small molecule inhibitor impedes cardiomyocyte proliferation/dedifferentiation and cardiovascular regeneration, respectively. Cdc42 is specifically expressed in the ventricle and may function upstream of PAK2 but not PAK4 under normal conditions and that cardiomyocyte proliferentation during heart regeneration relies on Rac1-mediated activation of Pak2. Our results indicate that PAKs play a key role in heart regeneration.
Rac1-PAK2 pathway is essential for zebrafish heart regeneration
Energy Technology Data Exchange (ETDEWEB)
Peng, Xiangwen [State Key Laboratory of Genetic Engineering, Department of Genetics, School of Life Sciences, Fudan University, Shanghai 201203 (China); He, Quanze [Center for Reproduction and Genetics, Suzhou Municipal Hospital, Jiangsu 215002 (China); Li, Guobao; Ma, Jinmin [State Key Laboratory of Genetic Engineering, Department of Genetics, School of Life Sciences, Fudan University, Shanghai 201203 (China); Zhong, Tao P., E-mail: taozhongfudan@yahoo.com [State Key Laboratory of Genetic Engineering, Department of Genetics, School of Life Sciences, Fudan University, Shanghai 201203 (China); Department of Medicine, Vanderbilt University School of Medicine, TN 37232 (United States)
2016-04-15
P-21 activated kinases, or PAKs, are serine–threonine kinases that play important roles in diverse heart functions include heart development, cardiovascular development and function in a range of models; however, the mechanisms by which PAKs mediate heart regeneration are unknown. Here, we demonstrate that PAK2 and PAK4 expression is induced in cardiomyocytes and vessels, respectively, following zebrafish heart injury. Inhibition of PAK2 and PAK4 using a specific small molecule inhibitor impedes cardiomyocyte proliferation/dedifferentiation and cardiovascular regeneration, respectively. Cdc42 is specifically expressed in the ventricle and may function upstream of PAK2 but not PAK4 under normal conditions and that cardiomyocyte proliferentation during heart regeneration relies on Rac1-mediated activation of Pak2. Our results indicate that PAKs play a key role in heart regeneration.
Stolp, Bettina; Abraham, Libin; Rudolph, Jochen M.; Fackler, Oliver T.
2010-01-01
Nef is an accessory protein and pathogenicity factor of human immunodeficiency virus (HIV) and simian immunodeficiency virus (SIV) which elevates virus replication in vivo. We recently described for HIV type 1SF2 (HIV-1SF2) the potent interference of Nef with T-lymphocyte chemotaxis via its association with the cellular kinase PAK2. Mechanistic analysis revealed that this interaction results in deregulation of the actin-severing factor cofilin and thus blocks the chemokine-mediated actin remodeling required for cell motility. However, the efficiency of PAK2 association is highly variable among Nef proteins from different lentiviruses, prompting us to evaluate the conservation of this actin-remodeling/cofilin-deregulating mechanism. Based on the analysis of a total of 17 HIV-1, HIV-2, and SIV Nef proteins, we report here that inhibition of chemokine-induced actin remodeling as well as inactivation of cofilin are strongly conserved activities of lentiviral Nef proteins. Of note, even for Nef variants that display only marginal PAK2 association in vitro, these activities require the integrity of a PAK2 recruitment motif and the presence of endogenous PAK2. Thus, reduced in vitro affinity to PAK2 does not indicate limited functionality of Nef-PAK2 complexes in intact HIV-1 host cells. These results establish hijacking of PAK2 for deregulation of cofilin and inhibition of triggered actin remodeling as a highly conserved function of lentiviral Nef proteins, supporting the notion that PAK2 association may be critical for Nef's activity in vivo. PMID:20147394
O’Hagan, Kyle L.; Zhao, Jie; Pryshchep, Olga; Wang, Chyung-Ru
2015-01-01
NKT cells constitute a small population of T cells developed in the thymus that produce large amounts of cytokines and chemokines in response to lipid Ags. Signaling through the Vα14-Jα18 TCR instructs commitment to the NKT cell lineage, but the precise signaling mechanisms that instruct their lineage choice are unclear. In this article, we report that the cytoskeletal remodeling protein, p21-activated kinase 2 (Pak2), was essential for NKT cell development. Loss of Pak2 in T cells reduced stage III NKT cells in the thymus and periphery. Among different NKT cell subsets, Pak2 was necessary for the generation and function of NKT1 and NKT2 cells, but not NKT17 cells. Mechanistically, expression of Egr2 and promyelocytic leukemia zinc finger (PLZF), two key transcription factors for acquiring the NKT cell fate, were markedly diminished in the absence of Pak2. Diminished expression of Egr2 and PLZF were not caused by aberrant TCR signaling, as determined using a Nur77-GFP reporter, but were likely due to impaired induction and maintenance of signaling lymphocyte activation molecule 6 expression, a TCR costimulatory receptor required for NKT cell development. These data suggest that Pak2 controls thymic NKT cell development by providing a signal that links Egr2 to induce PLZF, in part by regulating signaling lymphocyte activation molecule 6 expression. PMID:26519537
O'Hagan, Kyle L; Zhao, Jie; Pryshchep, Olga; Wang, Chyung-Ru; Phee, Hyewon
2015-12-01
NKT cells constitute a small population of T cells developed in the thymus that produce large amounts of cytokines and chemokines in response to lipid Ags. Signaling through the Vα14-Jα18 TCR instructs commitment to the NKT cell lineage, but the precise signaling mechanisms that instruct their lineage choice are unclear. In this article, we report that the cytoskeletal remodeling protein, p21-activated kinase 2 (Pak2), was essential for NKT cell development. Loss of Pak2 in T cells reduced stage III NKT cells in the thymus and periphery. Among different NKT cell subsets, Pak2 was necessary for the generation and function of NKT1 and NKT2 cells, but not NKT17 cells. Mechanistically, expression of Egr2 and promyelocytic leukemia zinc finger (PLZF), two key transcription factors for acquiring the NKT cell fate, were markedly diminished in the absence of Pak2. Diminished expression of Egr2 and PLZF were not caused by aberrant TCR signaling, as determined using a Nur77-GFP reporter, but were likely due to impaired induction and maintenance of signaling lymphocyte activation molecule 6 expression, a TCR costimulatory receptor required for NKT cell development. These data suggest that Pak2 controls thymic NKT cell development by providing a signal that links Egr2 to induce PLZF, in part by regulating signaling lymphocyte activation molecule 6 expression. Copyright © 2015 by The American Association of Immunologists, Inc.
Aldehaiman, Mansour M.
2018-04-01
Acute myeloid leukemia (AML) is a heterogeneous disease characterized by the accumulation of immature nonfunctional highly proliferative hematopoietic cells in the blood, due to a blockage in myeloid differentiation at various stages. Since the success of the differentiation agent, All-trans retinoic acid (ATRA), in the treatment of acute promyelocytic leukemia (APL), much effort has gone into trying to find agents that are able to differentiate AML cells and specifically the leukemic stem cell (LSC). CD44 is a cell surface receptor that is over-expressed on AML cells. When bound to anti-CD44 monoclonal antibodies (mAbs), this differentiation block is relieved in AML cells and their proliferation is reduced. The molecular mechanisms that AML cells undergo to achieve this reversal of their apparent phenotype is not fully understood. To this end, we designed a study using quantitative phosphoproteomics approaches aimed at identifying differences in phosphorylation found on proteins involved in signaling pathways post-treatment with CD44-mAbs. The Rho family of GTPases emerged as one of the most transformed pathways following the treatment with CD44-mAbs. The P21 activated kinase 2(PAK2), a target of the Rho family of GTPases, was found to be differentially phosphorylated in AML cells post-treatment with CD44-mAbs. This protein has been found to possess a role similar to that of a switch that determines whether the cell survives or undergoes apoptosis. Beyond confirming these results by various biochemical approaches, our study aimed to determine the effect of knock down of PAK2 on AML cell proliferation and differentiation. In addition, over-expression of PAK2 mutants using plasmid cloning was also explored to fully understand how levels of PAK2 as well as the alteration of specific phospohorylation sites could alter AML cell responses to CD44-mAbs. Results from this study will be important in determining whether PAK2 could be used as a potential therapeutic target
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)
Simulation of the Paks-2 incident. The CODEX-CT-1 experiment
International Nuclear Information System (INIS)
Windberg, P.; Hozer, Z.; Nagy, I.; Vimi, A.
2006-01-01
The Paks-2 cleaning tank incident was simulated with an electrically heated fuel bundle in the CODEX facility. The test conditions included seven hours of oxidation in hydrogen rich steam and final water quenching of the brittle fuel rods. The final state of the bundle showed similar picture that was observed after the incident at the power plant in 2003. (author)
Directory of Open Access Journals (Sweden)
Jerry W. Marlin
2009-03-01
Full Text Available p21-Activated kinase 2 (PAK-2 seems to be a regulatory switch between cell survival and cell death signaling. We have shown previously that activation of full-length PAK-2 by Rac or Cdc42 stimulates cell survival, whereas caspase activation of PAK-2 to the proapoptotic PAK-2p34 fragment is involved in the cell death response. In this study, we present a role of elevated activity of full-length PAK-2 in anchorage-independent growth and resistance to anticancer drug–induced apoptosis of cancer cells. Hs578T human breast cancer cells that have low levels of PAK-2 activity were more sensitive to anticancer drug–induced apoptosis and showed higher levels of caspase activation of PAK-2 than MDA-MB435 and MCF-7 human breast cancer cells that have high levels of PAK-2 activity. To examine the role of elevated PAK-2 activity in breast cancer, we have introduced a conditionally active PAK-2 into Hs578T human breast cells. Conditional activation of PAK-2 causes loss of contact inhibition and anchorage-independent growth of Hs578T cells. Furthermore, conditional activation of PAK-2 suppresses activation of caspase 3, caspase activation of PAK-2, and apoptosis of Hs578T cells in response to the anticancer drug cisplatin. Our data suggest a novel mechanism by which full-length PAK-2 activity controls the apoptotic response by regulating levels of activated caspase 3 and thereby its own cleavage to the proapoptotic PAK-2p34 fragment. As a result, elevated PAK-2 activity interrupts the apoptotic response and thereby causes anchorage-independent survival and growth and resistance to anticancer drug–induced apoptosis.
Directory of Open Access Journals (Sweden)
Jerry W. Marlin
2010-04-01
Full Text Available p21-activated kinase 2 (PAK-2 appears to have a dual function in the regulation of cell survival and cell death. Activation of full-length PAK-2 by the p21 G-proteins Rac or Cdc42 stimulates cell survival. However, PAK-2 is unique among the PAK family because it is also activated through proteolytic cleavage by caspase 3 or similar caspases to generate the constitutively active PAK-2p34 fragment. Caspase activation of PAK-2 correlates with the induction of apoptosis in response to many stimuli and recombinant expression of PAK-2p34 has been shown to stimulate apoptosis in several human cell lines. Here, we show that caspase activation of PAK-2 also occurs during cisplatin-induced apoptosis of SH-SY5Y neuroblastoma cells as well as in SH-SY5Y cell culture models for Alzheimer’s and Parkinson’s disease. Inhibition of mitochondrial complex I or of ubiquitin/proteasome-mediated protein degradation, which both appear to be involved in Parkinson’s disease, induce apoptosis and caspase activation of PAK-2 in SH-SY5Y cells. Overexpression of the amyloid precursor protein, which results in accumulation and aggregation of β-amyloid peptide, the main component of β-amyloid plaques in Alzheimer’s disease, also induces apoptosis and caspase activation of PAK-2 in SH-SY5Y cells. Expression of the PAK-2 regulatory domain inhibits caspase-activated PAK-2p34 and prevents apoptosis in 293T human embryonic kidney cells, indicating that caspase activation of PAK-2 is directly involved in the apoptotic response. This is the first evidence that caspase activation of PAK-2 correlates with apoptosis in cell culture models of Alzheimer’s and Parkinson’s disease and that selective inhibition of caspase-activated PAK-2p34 could prevent apoptosis.
Activation Product Inverse Calculations with NDI
Energy Technology Data Exchange (ETDEWEB)
Gray, Mark Girard [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2017-09-27
NDI based forward calculations of activation product concentrations can be systematically used to infer structural element concentrations from measured activation product concentrations with an iterative algorithm. The algorithm converges exactly for the basic production-depletion chain with explicit activation product production and approximately, in the least-squares sense, for the full production-depletion chain with explicit activation product production and nosub production-depletion chain. The algorithm is suitable for automation.
Activity calculation of radioisotopes in HFETR
International Nuclear Information System (INIS)
Liu Shuiqing
1996-12-01
The activity calculating method and formulas of seven kinds of radioisotopes for High Flux Engineering Test REactor (HFETR) are given. The perturbation of targets to neutron fluence rate is considered while targets are put into the neutron fluence rate field of reactor core. All perturbing factors of seven kinds of radioisotopes being used in HFETR are presented. After considering the perturbation, the calculating accuracy of radioisotope activity has been raised 10%. The given method and formulas have ended the history of all activities estimated by experiences, except for that of 60 Co, in the radioisotope production of HFETR. The conclusions are also useful and instructive for the production of radioisotopes in HFETR. (8 tabs.)
Activation calculation of the EURISOL mercury target
Energy Technology Data Exchange (ETDEWEB)
Rapp, B.; David, J.C.; Blideanu, V.; Dore, D.; Ridikas, D.; Thiolliere, N
2006-08-15
We have used MCNPX coupled to CINDER to estimate the production of radioactive nuclides in the EURISOL 4 MW liquid mercury target during a 40 years'lifetime of the installation. The calculations have been done with different intra-nuclear cascade and fission evaporation model combinations. A benchmark exercise has allowed a better understanding of differences seen between these models for the creation of tritium and fission products. To obtain a realistic production yield for tritium gas in proton induced spallation reactions, we recommend using the ISABEL-RAL model, while both CEM2k and BERTINI-RAL overestimate the production rate above 1 GeV incident proton. The best combinations of models to calculate the residual nuclei production are those using ABLA fission-evaporation model, CEM2k or combinations using RAL model are giving too broad mass distributions when compared to available data. An extensive list of radio-nuclides was obtained and is available on tabular format, we show that the 4 nuclei whose contributions to the total activity of the mercury target (after 40 years of irradiation) are the most important are the following: -) 1 day after shutdown: Y{sup 91} (15%), Y{sup 90} (13%), Hg{sup 197} (6%) and Sr{sup 89} (5%); -) 1 year after shutdown: H{sup 3} (19%), Y{sup 90} (17%), Sr{sup 90} (17%) and Nb{sup 93*} (10%); -) 10 years after shutdown: Y{sup 90} (22%), Sr{sup 90} (22%), H{sup 3} (18%) and Nb{sup 93*} (14%); and -) 100 years after shutdown: Mo{sup 93} (34%), Nb{sup 93*} (32%), Pt{sup 193} (9%) and Y{sup 90} (8%). (A.C.)
Activity computer program for calculating ion irradiation activation
Palmer, Ben; Connolly, Brian; Read, Mark
2017-07-01
A computer program, Activity, was developed to predict the activity and gamma lines of materials irradiated with an ion beam. It uses the TENDL (Koning and Rochman, 2012) [1] proton reaction cross section database, the Stopping and Range of Ions in Matter (SRIM) (Biersack et al., 2010) code, a Nuclear Data Services (NDS) radioactive decay database (Sonzogni, 2006) [2] and an ENDF gamma decay database (Herman and Chadwick, 2006) [3]. An extended version of Bateman's equation is used to calculate the activity at time t, and this equation is solved analytically, with the option to also solve by numeric inverse Laplace Transform as a failsafe. The program outputs the expected activity and gamma lines of the activated material.
A βPIX-PAK2 complex confers protection against Scrib-dependent and cadherin-mediated apoptosis
DEFF Research Database (Denmark)
Frank, Scott R; Bell, Jennifer H; Frödin, Morten
2012-01-01
During epithelial morphogenesis, a complex comprising the βPIX (PAK-interacting exchange factor β) and class I PAKs (p21-activated kinases) is recruited to adherens junctions. Scrib, the mammalian ortholog of the Drosophila polarity determinant and tumor suppressor Scribble, binds βPIX directly. ...
A method for calculating active feedback system to provide vertical
Indian Academy of Sciences (India)
The active feedback system is applied to control slow motions of plasma. The objective of the ... The other problem is connected with the control of plasma vertical position with active feedback system. Calculation of ... Current Issue Volume 90 ...
COSANI-2, Gamma Doses from SABINE Calculation, Activity from ANISN Flux Calculation
International Nuclear Information System (INIS)
Dupont, C.
1975-01-01
1 - Nature of physical problem solved: Retrieval of SABINE and/or ANISN results. Calculates in case of SABINE results the individual contributions of capture gamma rays in each region to the total gamma dose and to the total gamma heating may calculate in case of ANISN new activity rates starting from ANISN flux saved on tape and activity cross sections taken on an ANISN binary library tape. The program can draw on a BENSON plotter any of the following quantities: - group flux; - activity rates; - dose rates; - neutron spectra for SABINE; - neutron or gamma direct or adjoint spectra for ANISN; - gamma heating and dose rate for SABINE including individual contributions from each region. Several ANISN and/or SABINE cases can be drawn on the same graph for comparison purposes. 2 - Restrictions on the complexity of the problem: Maximum number of: - tapes containing ANISN and/or SABINE results: 5; - curves per graph: 3; - regions: 40; - points per curve: 500; - energy groups: 200
Calculation of induced activity in the V-230 reactor
International Nuclear Information System (INIS)
Bouhahhane, A.; Farkas, G.
2013-01-01
In this paper, we focused on the calculation of the neutron induced activity of nuclear reactor components for decommissioning purposes. The results confirm, that the most important radionuclides in the reactor components dismantling process are 55 Fe (1 st decade), 60 Co (10 - 50 y) and 63 Ni (during the whole process). Another aim of this paper was to refer to the possibility to improve the accuracy of the calculations using continuous energy Monte Carlo methods. (authors)
Overview of models allowing calculation of activity coefficients
Energy Technology Data Exchange (ETDEWEB)
Jaussaud, C.; Sorel, C
2004-07-01
Activity coefficients must be estimated to accurately quantify the extraction equilibrium involved in spent fuel reprocessing. For these calculations, binary data are required for each electrolyte over a concentration range sometimes exceeding the maximum solubility. The activity coefficients must be extrapolated to model the behavior of binary supersaturated aqueous solution. According to the bibliography, the most suitable models are based on the local composition concept. (authors)
Computer calculations of activation energy for pyrolysis from thermogravimetric curves
International Nuclear Information System (INIS)
Hussain, R.
1994-01-01
A BASIC programme to determine energy of activation for the degradation of polymers has been described. The calculations are based on the results of thermogravimetric curves. This method is applicable for those polymers which produce volatile products upon thermal degradation. (author)
SNS Sample Activation Calculator Flux Recommendations and Validation
Energy Technology Data Exchange (ETDEWEB)
McClanahan, Tucker C. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Gallmeier, Franz X. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Iverson, Erik B. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Lu, Wei [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
2015-02-01
The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) uses the Sample Activation Calculator (SAC) to calculate the activation of a sample after the sample has been exposed to the neutron beam in one of the SNS beamlines. The SAC webpage takes user inputs (choice of beamline, the mass, composition and area of the sample, irradiation time, decay time, etc.) and calculates the activation for the sample. In recent years, the SAC has been incorporated into the user proposal and sample handling process, and instrument teams and users have noticed discrepancies in the predicted activation of their samples. The Neutronics Analysis Team validated SAC by performing measurements on select beamlines and confirmed the discrepancies seen by the instrument teams and users. The conclusions were that the discrepancies were a result of a combination of faulty neutron flux spectra for the instruments, improper inputs supplied by SAC (1.12), and a mishandling of cross section data in the Sample Activation Program for Easy Use (SAPEU) (1.1.2). This report focuses on the conclusion that the SAPEU (1.1.2) beamline neutron flux spectra have errors and are a significant contributor to the activation discrepancies. The results of the analysis of the SAPEU (1.1.2) flux spectra for all beamlines will be discussed in detail. The recommendations for the implementation of improved neutron flux spectra in SAPEU (1.1.3) are also discussed.
Application of Indenting Method for Calculation of Activation Energy
International Nuclear Information System (INIS)
Kim, Jong-Seog; Kim, Tae-Ryong
2006-01-01
For the calculation of activation energy of cable materials, we used to apply the break-elongation test in accordance with ASTM D412(Stand Test Methods for Rubber Properties in Tension). For the cable jacket and insulation which have regular thickness, break-elongation test had been preferred since it showed linear character in the activation energy curve. But, for the cable which has irregular thickness or rugged surface of cable inside, break-elongation test show scattered data which can not be used for the calculation of activation energy. It is not easy to prepare break-elongation specimen for the cable smaller than 13mm diameter in accordance with ASTM D412. In the cases of above, we sometime use TGA method which heat the specimen from 50 .deg. C to 700 .deg. C at heating rates of 10, 15, 20 .deg. C/min. But, TGA is suspected for the representative of natural aging in the plant since it measure the weight decreasing rate during burning which may have different aging mechanism with that of natural aging. To solve above problems, we investigated alternatives such as indenter test. Indenter test is very convenient since it does not ask for a special test specimen as the break-elongation test does. Regular surface of cable outside is the only requirement of indenter test. Experience of activation energy calculation by using the indenter test is described herein
International Nuclear Information System (INIS)
Ioki, Kimihiro; Harada, Yuhei; Asami, Naoto.
1976-03-01
The computer code ACTIVE has been prepared for calculation of the transmutation rate, induced activity and decay heat. Calculations are carried out with activation chain and spatial distribution of neutron energy spectrum. The spatial distribution of secondary gamma-ray source due to the unstable nuclides is also obtainable. Special attension is paid to the short life decays. (auth.)
Deuteron-induced activation data in EAF for IFMIF calculations
International Nuclear Information System (INIS)
Forrest, R.; Cook, I.
2006-01-01
The main type of activation calculations needed for fusion technology deals with the interaction of neutrons with materials. The road map for development of fusion as an electricity producing technology is based on ITER and IFMIF followed by DEMO. IFMIF is a materials testing facility that will enable materials planned to be used in DEMO to be irradiated to very high fluences, so providing the database of material properties required for the licensing of DEMO. IFMIF will use intense beams of high energy deuterons striking a flowing lithium target to produce the neutron field. Although the neutron spectrum is a good match to those produced in a D-T fusion device, there is a significant high energy tail extending up to 55 MeV. These high energy neutrons were the motivation for increasing the upper energy limit in the neutron-induced part of EAF-2005 so that activation calculations could be made in IFMIF. The deuterons themselves will also make a contribution to activation especially in the target where they strike the lithium but also due to beam losses in the accelerator. It was realised that because of corrosion in the lithium loop there is the potential for a wide range of elements to be present in the target region and it is therefore necessary to have a complete library of deuteron-induced cross section data, just as in the neutron case. A preliminary library based on model calculations with TALYS using global parameters was used to construct a deuteron-induced library and this was released as part of the maintenance release of EAF-2005.1 at the beginning of this year. This data library has been used with an updated version of the inventory code FISPACT to calculate the activation in the lithium target due to reactions of the deuterons with the corrosion products. These calculations show that deuterons are much more important than neutrons (about a factor of 70) in activating the elements other than lithium. This work shows the importance of the effect and means
Reduced activation calculations for the STARFIRE first wall
International Nuclear Information System (INIS)
Mann, F.M.
1983-10-01
The activation of 27 elements (Li, Be, B, C, N, O, Mg, Al, Si, P, S, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zr, Nb, Mo, Sn, Hf, Ta, W, and Pb) was calculated for a two-year exposure at the STARFIRE first-wall position. Based on a reasonable extension of current NRC regulations for near-surface land disposal, restrictions on N, Al, Ni, Cu, Nb, Mo, and Pb concentrations in first-wall materials may be required
Inventory calculations in sediment samples with heterogeneous plutonium activity distribution
International Nuclear Information System (INIS)
Eriksson, M.; Dahlgaard, H.
2002-01-01
A method to determine the total inventory of a heterogeneously distributed contamination of marine sediments is described. The study site is the Bylot Sound off the Thule Airbase, NW Greenland, where marine sediments became contaminated with plutonium in 1968 after a nuclear weapons accident. The calculation is based on a gamma spectrometric screening of the 241 Am concentration in 450 one-gram aliquots from 6 sediment cores. A Monte Carlo programme then simulates a probable distribution of the activity, and based on that, a total inventory is estimated by integrating a double exponential function. The present data indicate a total inventory around 3.5 kg, which is 7 times higher than earlier estimates (0.5 kg). The difference is partly explained by the inclusion of hot particles in the present calculation. A large uncertainty is connected to this estimate, and it should be regarded as preliminary. (au)
Neutronic investigation and activation calculation for CFETR HCCB blankets
Shuling, XU; Mingzhun, LEI; Sumei, LIU; Kun, LU; Kun, XU; Kun, PEI
2017-12-01
The neutronic calculations and activation behavior of the proposed helium cooled ceramic breeder (HCCB) blanket were predicted for the Chinese Fusion Engineering Testing Reactor (CFETR) design model using the MCNP multi-particle transport code and its associated data library. The tritium self-sufficiency behavior of the HCCB blanket was assessed, addressing several important breeding-related arrangements inside the blankets. Two candidate first wall armor materials were considered to obtain a proper tritium breeding ratio (TBR). Presentations of other neutronic characteristics, including neutron flux, neutron-induced damages in terms of the accumulated dpa and helium production were also conducted. Activation, decay heat levels and contact dose rates of the components were calculated to estimate the neutron-induced radioactivity and personnel safety. The results indicate that neutron radiation is efficiently attenuated and slowed down by components placed between the plasma and toroidal field coil. The dominant nuclides and corresponding isotopes in the structural steel were discussed. A radioactivity comparison between pure beryllium and beryllium with specific impurities was also performed. After a millennium cooling time, the decay heat of all the concerned components and materials is less than 1 × 10-4 kW, and most associated in-vessel components qualify for recycling by remote handling. The results demonstrate that acceptable hands-on recycling and operation still require a further long waiting period to allow the activated products to decay.
Active neutron multiplicity analysis and Monte Carlo calculations
International Nuclear Information System (INIS)
Krick, M.S.; Ensslin, N.; Langner, D.G.; Miller, M.C.; Siebelist, R.; Stewart, J.E.; Ceo, R.N.; May, P.K.; Collins, L.L. Jr
1994-01-01
Active neutron multiplicity measurements of high-enrichment uranium metal and oxide samples have been made at Los Alamos and Y-12. The data from the measurements of standards at Los Alamos were analyzed to obtain values for neutron multiplication and source-sample coupling. These results are compared to equivalent results obtained from Monte Carlo calculations. An approximate relationship between coupling and multiplication is derived and used to correct doubles rates for multiplication and coupling. The utility of singles counting for uranium samples is also examined
BASIC Program for the calculation of radioactive activities
International Nuclear Information System (INIS)
Cortes P, A.; Tejera R, A.; Becerril V, A.
1990-04-01
When one makes a measure of radioactive activity with a detection system that operates with a gamma radiation detector (Ge or of NaI (Tl) detector), it is necessary to take in account parameters and correction factors that making sufficiently difficult and tedious those calculations to using a considerable time by part of the person that carries out these measures. Also, this frequently, can to take to erroneous results. In this work a computer program in BASIC language that solves this problem is presented. (Author)
Effect of blood activity on dosimetric calculations for radiopharmaceuticals
Zvereva, Alexandra; Petoussi-Henss, Nina; Li, Wei Bo; Schlattl, Helmut; Oeh, Uwe; Zankl, Maria; Graner, Frank Philipp; Hoeschen, Christoph; Nekolla, Stephan G.; Parodi, Katia; Schwaiger, Markus
2016-11-01
The objective of this work was to investigate the influence of the definition of blood as a distinct source on organ doses, associated with the administration of a novel radiopharmaceutical for positron emission tomography-computed tomography (PET/CT) imaging—(S)-4-(3-18F-fluoropropyl)-L-glutamic acid (18F-FSPG). Personalised pharmacokinetic models were constructed based on clinical PET/CT images from five healthy volunteers and blood samples from four of them. Following an identifiability analysis of the developed compartmental models, person-specific model parameters were estimated using the commercial program SAAM II. Organ doses were calculated in accordance to the formalism promulgated by the Committee on Medical Internal Radiation Dose (MIRD) and the International Commission on Radiological Protection (ICRP) using specific absorbed fractions for photons and electrons previously derived for the ICRP reference adult computational voxel phantoms. Organ doses for two concepts were compared: source organ activities in organs parenchyma with blood as a separate source (concept-1); aggregate activities in perfused source organs without blood as a distinct source (concept-2). Aggregate activities comprise the activities of organs parenchyma and the activity in the regional blood volumes (RBV). Concept-1 resulted in notably higher absorbed doses for most organs, especially non-source organs with substantial blood contents, e.g. lungs (92% maximum difference). Consequently, effective doses increased in concept-1 compared to concept-2 by 3-10%. Not considering the blood as a distinct source region leads to an underestimation of the organ absorbed doses and effective doses. The pronounced influence of the blood even for a radiopharmaceutical with a rapid clearance from the blood, such as 18F-FSPG, suggests that blood should be introduced as a separate compartment in most compartmental pharmacokinetic models and blood should be considered as a distinct source in
Calculation of the intermediate energy activation cross section
Energy Technology Data Exchange (ETDEWEB)
Furihata, Shiori; Yoshizawa, Nobuaki [Mitsubishi Research Inst., Inc., Tokyo (Japan)
1997-03-01
We discussed the activation cross section in order to predict accurately the activation of soil around an accelerator with high energy and strong intensity beam. For the assessment of the accuracy of activation cross sections estimated by a numerical model, we compared the calculated cross section with various experimental data, for Si(p,x){sup 22}Na, Al(p,x){sup 22}Na, Fe(p,x){sup 22}Na, Si(p,x){sup 7}Be, O(p,x){sup 3}H, Al(p,x){sup 3}H and Si(p,x){sup 3}H reactions. We used three computational codes, i.e., quantum molecular dynamics (QMD) plus statistical decay model (SDM), HETC-3STEP and the semiempirical method developed by Silberberg et.al. It is observed that the codes are accurate above 1GeV, except for {sup 7}Be production. We also discussed the difference between the activation cross sections of proton- and neutron-induced reaction. For the incident energy at 40MeV, it is found that {sup 3}H production cross sections of neutron-induced reaction are ten times as large as those of proton-induced reaction. It is also observed that the choice of the activation cross sections seriously affects to the estimate of saturated radioactivity, if the maximum energy of neutron flux is below 100MeV. (author)
Tables for simplifying calculations of activities produced by thermal neutrons
Senftle, F.E.; Champion, W.R.
1954-01-01
The method of calculation described is useful for the types of work of which examples are given. It is also useful in making rapid comparison of the activities that might be expected from several different elements. For instance, suppose it is desired to know which of the three elements, cobalt, nickel, or vanadium is, under similar conditions, activated to the greatest extent by thermal neutrons. If reference is made to a cross-section table only, the values may be misleading unless properly interpreted by a suitable comparison of half-lives and abundances. In this table all the variables have been combined and the desired information can be obtained directly from the values of A 3??, the activity produced per gram per second of irradiation, under the stated conditions. Hence, it is easily seen that, under similar circumstances of irradiation, vanadium is most easily activated even though the cross section of one of the cobalt isotopes is nearly five times that of vanadium and the cross section of one of the nickel isotopes is three times that of vanadium. ?? 1954 Societa?? Italiana di Fisica.
Calculated activity incorporated in the therapy with I131
International Nuclear Information System (INIS)
Chica, L.G.; Puerta, J.A.
1998-01-01
By means of the product S(T→ S).A s (T e ), the absorbed dose to thyroid delivered by I 131 incorporated is calculated. Where S(T→ S) is the absorbed dose in the thyroid per nuclear transformation (tn.) of I 131 localized in the thyroid and as a potential function of the mass is expressed. A s (T e ) is the number of tn. of I 131 in the thyroid since the moment of the incorporation until the time T e (the effective middle time); to find A s (T e ) to normal as different pathological conditions, the metabolic model of the iodo proposed by the ICRP is used. Of the expressions of the doses, the incorporated activity, l o , is obtained
Calculated viscosity-distance dependence for some actively flowing lavas
International Nuclear Information System (INIS)
Pieri, D.
1987-01-01
The importance of viscosity as a gauge of the various energy and momentum dissipation regimes of lava flows has been realized for a long time. Nevertheless, despite its central role in lava dynamics and kinematics, it remains among the most difficult of flow physical properties to measure in situ during an eruption. Attempts at reconstructing the actual emplacement viscosities of lava flows from their solidified topographic form are difficult. Where data are available on the position of an advancing flow front as a function of time, it is possible to calculate the effective viscosity of the front as a function of distance from the vent, under the assumptions of a steady state regime. As an application and test of an equation given, relevant parameters from five recent flows on Mauna Loa and Kilauea were utilized to infer the dynamic structure of their aggregate flow front viscosity as they advanced, up to cessation. The observed form of the viscosity-distance relation for the five active Hawaiian flows examined appears to be exponential, with a rapid increase just before the flows stopped as one would expect
Calculating activation energies for temperature compensation in circadian rhythms
International Nuclear Information System (INIS)
Bodenstein, C; Heiland, I; Schuster, S
2011-01-01
Many biological species possess a circadian clock, which helps them anticipate daily variations in the environment. In the absence of external stimuli, the rhythm persists autonomously with a period of approximately 24 h. However, single pulses of light, nutrients, chemicals or temperature can shift the clock phase. In the case of light- and temperature-cycles, this allows entrainment of the clock to cycles of exactly 24 h. Circadian clocks have the remarkable property of temperature compensation, that is, the period of the circadian rhythm remains relatively constant within a physiological range of temperatures. For several organisms, temperature-regulated processes within the circadian clock have been identified in recent years. However, how these processes contribute to temperature compensation is not fully understood. Here, we theoretically investigate temperature compensation in general oscillatory systems. It is known that every oscillator can be locally temperature compensated around a reference temperature, if reactions are appropriately balanced. A balancing is always possible if the control coefficient with respect to the oscillation period of at least one reaction in the oscillator network is positive. However, for global temperature compensation, the whole physiological temperature range is relevant. Here, we use an approach which leads to an optimization problem subject to the local balancing principle. We use this approach to analyse different circadian clock models proposed in the literature and calculate activation energies that lead to temperature compensation
VIBRATIONAL RAMAN OPTICAL-ACTIVITY CALCULATIONS USING LONDON ATOMIC ORBITALS
DEFF Research Database (Denmark)
Helgaker, T.; Ruud, K.; Bak, Keld L.
1994-01-01
Ab initio calculations of Raman differential intensities are presented at the self-consistent field (SCF) level of theory. The electric dipole-electric dipole, electric dipole-magnetic dipole and electric dipole-electric quadrupole polarizability tensors are calculated at the frequency of the inc...
ADL-3. Nuclear data library for activation and transmutation calculations
International Nuclear Information System (INIS)
Grudzevich, O.T.; Zelenetskij, A.V.; Ignatyuk, A.V.; Pashchenko, A.B.
1995-07-01
It is shown that the use of simplified approaches to calculate threshold neutron reaction cross-sections is not acceptable for the generation of cross-section libraries. Although rigorous models are complex and involve laborious calculations, they provide the only reliable means for evaluating cross-sections when no experimental data are available. A brief description is given of the new version of the library ADL-3 generated by the authors. It contains 18,200 excitation functions of reactions induced by neutrons of up to 20 MeV. The threshold reaction cross-sections have been calculated in the Hauser-Feshbach-Moldauer formalism with allowance for the contribution of non-equilibrium processes. The cross-sections obtained have been tested by comparison with experimental data and evaluations from other libraries. (author)
DEFF Research Database (Denmark)
May, Martin; Schelle, Ilona; Brakebusch, Cord Herbert
2014-01-01
-GTPases Rac/Cdc42. In this study, Rac1 (but not RhoA or Cdc42) is presented to associate with the centrosomes from early G 2 phase until prometaphase in a cell cycle-dependent fashion, as evidenced by western blot analysis of prepared centrosomes and by immunolabeling. PAK associates with the G 2/M......-phase centrosomes in a Rac1-dependent fashion. Furthermore, specific inhibition of Rac1 by C. difficile toxinB-catalyzed glucosylation or by knockout results in inhibited activation of PAK1/2, Aurora A, and the CyclinB/Cdk1 complex in late G 2 phase/prophase and delayed mitotic entry. Inhibition of PAK activation...
Activities of the ICRP task group on dose calculations (DOCAL)
International Nuclear Information System (INIS)
Bertelli, Luiz
1997-01-01
Full text. The International Commission of Radiological Protection has been doing many efforts to improve dose calculations due to intake of radionuclides by workers and members of the public. More specifically, the biokinetic models have become more and more physiologically based and developed for age-groups ranging from the embryo to the adult. The dosimetric aspects have also been very carefully revised and a new series of phantoms encompassing all developing stages of embryo and fetus were also envisaged. In order to assure the quality of the calculations, dose coefficients have been derived by two different laboratories and the results and methods have been frequently compared and discussed. A CD-ROM has been prepared allowing the user to obtain dose coefficients for the several age-groups for ingestion and inhalation of all important radionuclides. Inhalation dose coefficients will be available for several AMADs. For the particular case of embryo and fetus, doses will be calculated when the intake occurred before and during gestation for single and chronic patterns of intake
RSR Calculator, a tool for the Calibration / Validation activities
Directory of Open Access Journals (Sweden)
C. Durán-Alarcón
2014-12-01
Full Text Available The calibration/validation of remote sensing products is a key step that needs to be done before its use in different kinds of environmental applications and to ensure the success of remote sensing missions. In order to compare the measurements from remote sensors on spacecrafts and airborne platforms with in-situ data, it is necessary to perform a spectral comparison process that takes into account the relative spectral response of the sensors. This technical note presents the RSR Calculator, a new tool to estimate, through numerical convolution, the values corresponding to each spectral range of a given sensor. RSR Calculator is useful for several applications ranging from the convolution of spectral signatures of laboratory or field measurements to the parameter estimation for the calibration of sensors, such as extraterrestrial solar irradiance (ESUN or atmospheric transmissivity (τ per spectral band. RSR Calculator is a useful tool that allows the processing of spectral data and that it can be successfully applied in the calibration/validation remote sensing process of the optical domain.
International Nuclear Information System (INIS)
Degrossi, O.
2006-01-01
The new tendencies of radioiodine ( 131 I) treatment of Graves'disease are presented . One group have the objective of administrate an activity of radioiodine to bring back the patient to euthyroidism , using individual activities to each patient. Others propose a fixed dose, with high activity to cure the disease and anticipating the hypothyroidism of the patient. The third group propose directly the ablation of the thyroids with a calculated activity to deliver 300 Gy .This calculi demand the investigation of the maximum uptake of radioiodine, the biological half life, and the thyroid weight with adequate method (US, TC, MR) Finally, the dose to not thyroid tissues are discussed and the risk of these procedures are presented. (author)
Estimations of internal dosimetry: practical calculations of incorporated activity
International Nuclear Information System (INIS)
Cortes C, A.
2003-01-01
The National Commission of Nuclear Security and Safeguards (CNSNS) carries out periodically measurements of corporal activity to Occupationally Exposed Personnel (POE) to determine that the received doses are in according to that settled down in the General Regulation of Radiological Security. In this work the results of the incorporated activity estimates starting from the results of the measurements that were carried out in the one CNSNS laboratory are presented, with which it should be determine lastly the internal dose. Its were used different methodologies to estimate the incorporated activity: estimate with isolated data, estimate with global data and method of the best estimate, demonstrating this last to be the more appropriate to determine the internal dose. (Author)
A simple approach to calculate active power of electrosurgical units
Directory of Open Access Journals (Sweden)
André Luiz Regis Monteiro
Full Text Available Abstract Introduction: Despite of more than a hundred years of electrosurgery, only a few electrosurgical equipment manufacturers have developed methods to regulate the active power delivered to the patient, usually around an arbitrary setpoint. In fact, no manufacturer has a method to measure the active power actually delivered to the load. Measuring the delivered power and computing it fast enough so as to avoid injury to the organic tissue is challenging. If voltage and current signals can be sampled in time and discretized in the frequency domain, a simple and very fast multiplication process can be used to determine the active power. Methods This paper presents an approach for measuring active power at the output power stage of electrosurgical units with mathematical shortcuts based on a simple multiplication procedure of discretized variables – frequency domain vectors – obtained through Discrete Fourier Transform (DFT applied on time-sampled voltage and current vectors. Results Comparative results between simulations and a practical experiment are presented – all being in accordance with the requirements of the applicable industry standards. Conclusion An analysis is presented comparing the active power analytically obtained through well-known voltage and current signals against a computational methodology based on vector manipulation using DFT only for time-to-frequency domain transformation. The greatest advantage of this method is to determine the active power of noisy and phased out signals with neither complex DFT or ordinary transform methodologies nor sophisticated computing techniques such as convolution. All results presented errors substantially lower than the thresholds defined by the applicable standards.
A method for calculating active feedback system to provide vertical ...
Indian Academy of Sciences (India)
Slow instabilities, development time of which is proportional to the .... where (w, I) denotes the scalar (inner or dot) product of vectors w and I. Solutions ... which the system of passive conductors must satisfy. ..... In this research, the active feedback system consisting of two coils with coordi- .... a new mode becomes dominant.
International Nuclear Information System (INIS)
Shen Chunxia; Qian Jianfu; Zhang Wenzhong
2003-01-01
This paper mainly calculate neutron activation discriminating the chemical weapons underground, and analyses the factors that soil influence discrimination, finally we conclude soil can not influence discrimination. (authors)
Nobuhara, Fumiyoshi; Kuroyanagi, Makoto; Masumoto, Kazuyoshi; Nakamura, Hajime; Toyoda, Akihiro; Takahashi, Katsuhiko
2017-09-01
In order to evaluate the state of activation in a cyclotron facility used for the radioisotope production of PET diagnostics, we measured the neutron flux by using gold foils and TLDs. Then, the spatial distribution of neutrons and induced activity inside the cyclotron vault were simulated with the Monte Calro calculation code for neutron transport and DCHAIN-SP for activation calculation. The calculated results are in good agreement with measured values within factor 3. Therefore, the adaption of the advanced evaluation procedure for activation level is proved to be important for the planning of decommissioning of these facilities.
Activation on occipital lobe in children with abacus mental calculation training: an fMRI study
International Nuclear Information System (INIS)
Shen Xiaojun; Long Jinfeng; Zhao Kunyuan; Li Lixin; Sun Jining; Wang Bin
2011-01-01
Objective: By exploring the activation on occipital lobe in children with and without abacus mental calculation training when they engaged in different calculation tasks with functional magnetic resonance imaging (fMRI), to identify the possible mechanism of occipital lobe in abacus mental calculation. Methods: fMRI was performed in children trained with and without (sixteen in each group) abacus mental calculation when they engaged in addition, subtraction. multiplication, division, and number-object control judging tasks. The data processing and statistical analysis were performed on SPM 2.0 (statistical parametric mapping 2.0) and the related-brain functional areas were identified. The activation on occipital lobe was observed carefully. The difference in activated areas of occipital lobe was statistically significant between two groups engaged in different tasks of calculations (P<0.01). Result: Bilateral occipital lobe, especially in the cuneus and lingual gyrus, were activated in children trained with abacus mental calculation. The main activated area was lingual gyrus in children without abacus mental calculation. Conclusion: The occipital lobe participates visuospatial processing in the abacus mental calculations. The neuromechanism maybe account for the specific activation in occipital lobe. (authors)
Energy Technology Data Exchange (ETDEWEB)
Song, Chan-Ho; Park, Seung-Kook; Park, Hee-Seong; Moon, Jei-kwon [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)
2014-10-15
KAERI is performing research to calculate a coefficient for decommissioning work unit productivity to calculate the estimated time decommissioning work and estimated cost based on decommissioning activity experience data for KRR-2. KAERI used to calculate the decommissioning cost and manage decommissioning activity experience data through systems such as the decommissioning information management system (DECOMMIS), Decommissioning Facility Characterization DB System (DEFACS), decommissioning work-unit productivity calculation system (DEWOCS). In particular, KAERI used to based data for calculating the decommissioning cost with the form of a code work breakdown structure (WBS) based on decommissioning activity experience data for KRR-2.. Defined WBS code used to each system for calculate decommissioning cost. In this paper, we developed a program that can calculate the decommissioning cost using the decommissioning experience of KRR-2, UCP, and other countries through the mapping of a similar target facility between NPP and KRR-2. This paper is organized as follows. Chapter 2 discusses the decommissioning work productivity calculation method, and the mapping method of the decommissioning target facility will be described in the calculating program for decommissioning work productivity. At KAERI, research on various decommissioning methodologies of domestic NPPs will be conducted in the near future. In particular, It is difficult to determine the cost of decommissioning because such as NPP facility have the number of variables, such as the material of the target facility decommissioning, size, radiographic conditions exist.
International Nuclear Information System (INIS)
Song, Chan-Ho; Park, Seung-Kook; Park, Hee-Seong; Moon, Jei-kwon
2014-01-01
KAERI is performing research to calculate a coefficient for decommissioning work unit productivity to calculate the estimated time decommissioning work and estimated cost based on decommissioning activity experience data for KRR-2. KAERI used to calculate the decommissioning cost and manage decommissioning activity experience data through systems such as the decommissioning information management system (DECOMMIS), Decommissioning Facility Characterization DB System (DEFACS), decommissioning work-unit productivity calculation system (DEWOCS). In particular, KAERI used to based data for calculating the decommissioning cost with the form of a code work breakdown structure (WBS) based on decommissioning activity experience data for KRR-2.. Defined WBS code used to each system for calculate decommissioning cost. In this paper, we developed a program that can calculate the decommissioning cost using the decommissioning experience of KRR-2, UCP, and other countries through the mapping of a similar target facility between NPP and KRR-2. This paper is organized as follows. Chapter 2 discusses the decommissioning work productivity calculation method, and the mapping method of the decommissioning target facility will be described in the calculating program for decommissioning work productivity. At KAERI, research on various decommissioning methodologies of domestic NPPs will be conducted in the near future. In particular, It is difficult to determine the cost of decommissioning because such as NPP facility have the number of variables, such as the material of the target facility decommissioning, size, radiographic conditions exist
Calculation of radiation production of high specific activity isotopes 192Ir and 60Co
International Nuclear Information System (INIS)
Zhou Quan; Zhong Wenfa; Xu Xiaolin
1997-01-01
The high specific activity isotopes: 192 Ir and 60 Co in the high neutron flux reactor are calculated with the method of reactor physics. The results of calculation are analyzed in two aspects: the production of isotopes and the influence to parameters of the reactor, and hence a better case is proposed as a reference to the production
Calculation of Binary Adsorption Equilibria: Hydrocarbons and Carbon Dioxide on Activated Carbon
DEFF Research Database (Denmark)
Marcussen, Lis; Krøll, A.
1999-01-01
Binary adsorption equilibria are calculated by means of a mathematical model for multicomponent mixtures combined with the SPD (Spreading Pressure Dependent) model for calculation of activity coefficients in the adsorbed phase. The model has been applied successfully for the adsorption of binary ...... mixtures of hydrocarbons and carbon dioxide on activated carbons. The model parameters have been determined, and the model has proven to be suited for prediction of adsorption equilibria in the investigated systems....
International Nuclear Information System (INIS)
Eid, M.; Nimal, J.C.; Gerat, L.M.
1994-01-01
This is a revision of the past seven years experience in activation calculations for dismantling. It aims at evaluating the experience and at making better understanding to help in decision making during the following phases. Five gas cooled reactors are shutdown and are waiting for the EDF (Electricite De France) dismantling decision. The sixth (BUGEY1) will be shutdown by 1994 and will be waiting a dismantling decision as well. (authors). 3 figs., 3 tabs
Rajabi, A; Dabiri, A
2012-01-01
Activity Based Costing (ABC) is one of the new methods began appearing as a costing methodology in the 1990's. It calculates cost price by determining the usage of resources. In this study, ABC method was used for calculating cost price of remedial services in hospitals. To apply ABC method, Shahid Faghihi Hospital was selected. First, hospital units were divided into three main departments: administrative, diagnostic, and hospitalized. Second, activity centers were defined by the activity analysis method. Third, costs of administrative activity centers were allocated into diagnostic and operational departments based on the cost driver. Finally, with regard to the usage of cost objectives from services of activity centers, the cost price of medical services was calculated. The cost price from ABC method significantly differs from tariff method. In addition, high amount of indirect costs in the hospital indicates that capacities of resources are not used properly. Cost price of remedial services with tariff method is not properly calculated when compared with ABC method. ABC calculates cost price by applying suitable mechanisms but tariff method is based on the fixed price. In addition, ABC represents useful information about the amount and combination of cost price services.
Methodology and conclusions of activation calculations of WWER-440 type nuclear power plants
Energy Technology Data Exchange (ETDEWEB)
Babcsány, Boglárka, E-mail: boglarka.babcsany@reak.bme.hu; Czifrus, Szabolcs; Fehér, Sándor
2015-04-01
Highlights: • Activation calculation of two WWER-440 type nuclear power plants. • Detailed description of the applied activation calculation methodology. • Graphical results for total activity and waste index categorization. • General conclusions for activation applicable in the case of PWR reactors. - Abstract: Activation calculations for two nuclear power plants of WWER-440 type have been performed by the authors in order to assist the decommissioning planning by assessing the radioactive inventory present at the time of and at different times after the final shutdown. According to related international literature and studies performed earlier by the authors, considering the activity more than 99% of this inventory is concentrated in the materials directly surrounding the reactor core, where the predominant evolution of radionuclides is generated by neutron induced nuclear reactions. In order to obtain the highest possible accuracy in modelling, three-dimensional Monte Carlo neutron transport calculations were performed. Besides the methods and models applied to these analyses, the paper also summarizes the results that can be generally applied to such nuclear power plant types. At the time of shutdown, the total activity of the stainless steel components is about 6 × 10{sup 16} Bq and 1.3 × 10{sup 17} Bq for the two NPPs considered. The biological shielding concrete constitutes approximately 7 × 10{sup 13} Bq and 1.1 × 10{sup 14} Bq.
Code Betal to calculation Alpha/Beta activities in environmental samples
International Nuclear Information System (INIS)
Romero, L.; Travesi, A.
1983-01-01
A codes, BETAL, was developed, written in FORTRAN IV, to automatize calculations and presentations of the result of the total alpha-beta activities measurements in environmental samples. This code performs the necessary calculations for transformation the activities measured in total counts, to pCi/1., bearing in mind the efficiency of the detector used and the other necessary parameters. Further more, it appraise the standard deviation of the result, and calculus the Lower limit of detection for each measurement. This code is written in iterative way by screen-operator dialogue, and asking the necessary data to perform the calculation of the activity in each case by a screen label. The code could be executed through any screen and keyboard terminal, (whose computer accepts Fortran IV) with a printer connected to the said computer. (Author) 5 refs
International Nuclear Information System (INIS)
Oishi, Koji; Minami, Kiyoshi; Ikeda, Yujiro; Kosako, Kazuaki; Nakamura, Tomoo
1991-01-01
A concrete assembly was irradiated by D-T neutrons for 10 h, and dose rate measurement one day after shutdown has been carried out in order to provide a guide line for selection studies of low activation concrete. The experimental results were analyzed by the two dimensional calculation code DOT3.5 with its related nuclear data library GICX40 based on ENDF/B-III, however disagreement between experiment and calculation was observed in the deeper detector positions. Calculations were also performed using the nuclear data library based on ENDF/B-IV, and agreement within experimental errors was obtained at all detector positions. Selection studies for low activation concrete were performed using this nuclear data library. As a result, it was found that limestone concrete exhibited excellent properties as a low activation concrete in fusion facilities. (orig.)
Activation calculation and radiation analysis for China Fusion Engineering Test Reactor
Energy Technology Data Exchange (ETDEWEB)
Chen, Zhi, E-mail: zchen@ustc.edu.cn; Qiao, Shiji; Jiang, Shuai; Xu, X. George
2016-11-01
Highlights: • Activation calculation was performed using FLUKA for the main components of CFETR. • Radionuclides and radioactive wastes were assessed for CFETR. • The Waste Disposal Ratings (WDR) were assessed for CFETR. - Abstract: The activation calculation and analysis for the China Fusion Engineering Test Reactor (CFETR) will play an important role in its system design, maintenance, inspection and assessment of nuclear waste. Using the multi-particle transport code FLUKA and its associated data library, we calculated the radioactivity, specific activity, waste disposal rating from activation products, nuclides in the tritium breeding blanket, shielding layer, vacuum vessel and toroidal field coil (TFC) of CFETR. This paper presents the calculation results including neutron flux, activation products and waste disposal rating after one-year full operation of the CFETR. The findings show that, under the assumption of one-year operation at the 200 MW fusion power, the total radioactivity inventory will be 1.05 × 10{sup 19} Bq at shutdown and 1.03 × 10{sup 17} Bq after ten years. The primary residual nuclide is found to be {sup 55}Fe in ten years after the shutdown. The waste disposal rating (WDR) values are very low (<<1), according to Class C limits, CFETR materials are qualified for shallow land burial. It is shown that CFETR has no serious activation safety issue.
International Nuclear Information System (INIS)
Kishimoto, Katsumi; Arigane, Kenji
2005-03-01
Revaluation to activation activity of reactor evaluated at the notification of dismantling submitted in 1997 was carried out in JRR-2 where decommissioning was advanced now. In the revaluation, estimation accuracy on neutron streaming at various horizontal experimental tubes was improved by applying 3 dimensional model to neutron transport calculation that had been carried out by 2 dimensional model, and calculating with TORT. As the result, excessive overestimations on horizontal experimental tubes and biological shield that had greatly contributed to total activation activity in evaluation at the notification of dismantling was revised, sum of their activation activities in the revaluation decreased to 1/18 (case after 1 year from the permanent shutdown of reactor) of evaluation at the notification of dismantling, and the structural materials that had large activation activity were changed. By the above, it was shown that introducing 3 dimensional model was effective in evaluation on activation activity of the research reactor that had a lot of various experimental tubes. Total activation activity of reactor by the revaluation depended on control rods, thermal shield plates and horizontal experimental tubes, and the value after 1 year from the permanent shutdown of reactor was 1.9x10 14 Bq. (author)
Summary report for ITER Task -- D4: Activation calculations for the stainless steel ITER design
International Nuclear Information System (INIS)
Attaya, H.
1995-02-01
Detailed activation analysis for ITER has been performed as a part of ITER Task D4. The calculations have been performed for the shielding blanket (SS/water) and for the breeding blanket (LiN) options. The activation code RACC-P, which has been modified under IFER Task-D-10 for pulsed operation, has been used in this analysis. The spatial distributions of the radioactive inventory, decay heat, biological hazard potential, and the contact dose were calculated for the two designs for different operation modes and targeted fluences. A one-dimensional toroidal geometrical model has been utilized to determine the neutron fluxes in the two designs. The results are normalized for an inboard and outboard neutron wall loadings of 0.91 and 1.2 MW/M 2 , respectively. The point-wise distributions of the decay gamma sources have been calculated everywhere in the reactor at several times after the shutdown of the two designs and are then used in the transport code ONEDANT to calculate the biological dose everywhere in the reactor. The point-wise distributions of all the responses have also been calculated. These calculations have been performed for neutron fluences of 3.0 MWa/M 2 , which corresponds to the target fluence of ITER, and 0.1 MWa/M 2 , which is anticipated to correspond to the beginning of an extended maintenance period
CASIM and ground water activation calculations at the A0 abort
International Nuclear Information System (INIS)
Cheng-Yang Tan
2000-01-01
The results of CASIM and ground water activation calculations for the A0 abort is presented in this paper. CASIM calculations were done at 150 GeV and 1 TeV for the following transverse beam sizes (σxσy): (0.15 x 0.15)mm 2 , (0.15 x 0.15)cm 2 , and (1.5 x 1.5)cm 2 . The results from CASIM were used to calculate the ground water activation using the Concentration Model. The results show that there is only a weak dependence on the transverse beam size and that the maximum number of protons which can be aborted at A0 per year is 7.6 x 10 16 protons/year at 150 GeV and 1.7 x 10 16 protons/year at 1 TeV
Calculation of optical second-harmonic susceptibilities and optical activity for crystals
International Nuclear Information System (INIS)
Levine, Z.H.
1994-01-01
A new generation of nearly first-principles calculations predicts both the linear and second-harmonic susceptibilities for a variety of insulating crystals, including GaAs, GaP, AlAs, AlP, Se, α-quartz, and c-urea. The results are typically in agreement with experimental measurements. The calculations have been extended to optical activity, with somewhat less success to date. The theory, based on a simple self-energy correction to the local density approximation, and results are reviewed herein
International Nuclear Information System (INIS)
Nagel, R.; Sell, K.; Langowski, A.
2001-01-01
Beginning in 1991, related to the shut of NPP Greifswald and Rheinsberg, DSR started the development of methodologies and computer codes for the performance of calculations for neutron induced activation of nuclear reactor components and biological shields. In the meantime such calculations have been performed for reactor pressure vessels, reactor internals and various kinds of shielding elements for different types of reactors. The paper describes the chosen approach and the current status of the tools available at DSR and outlines some ideas of further development (Authors)
Directory of Open Access Journals (Sweden)
Abigail U. Canto
2016-03-01
Full Text Available BackgroundRadioactive iodine as a treatment modality has been shown in several studies to be a safe and effective therapy for Graves disease. However, there is still no uniformity regarding optimal dosing method. The aim of this study is to compare the efficacy of calculated and fixed dosing of radioiodine for the treatment of Graves disease.MethodsA hundred twenty-two patients diagnosed with Graves disease were randomized to receive either fixed or calculated dose of radioiodine. Those randomized to fixed activity received either low fixed activity at 9.9 mCi for thyroid gland size <40 g or high fixed activity at 14.9 mCi for thyroid gland size 40 to 80 g, and those grouped to calculated activity received 160 µCi/g of thyroid tissue adjusted for 24 hours radioiodine uptake. Thyroid function tests (free thyroxine [T4] and thyroid stimulating hormone [TSH] were monitored at 10, 16, and 24 weeks after radioactive iodine therapy. The primary outcome, treatment failure was defined as persistently elevated free T4 and low TSH.ResultsOf the 122 patients randomized, 56 in the fixed dose group and 56 in the calculated dose group completed the follow-up. At the end of 6 months, the percentage of treatment failure was 37.50% in the calculated dose group versus 19.64% in the fixed dose group with a relative risk of 0.53 (95% confidence interval, 0.28 to 0.98 favoring the fixed dose group.ConclusionFixed dose radioiodine has a significantly lower incidence of persistent hyperthyroidism at 6 months post-radioactive therapy.
International Nuclear Information System (INIS)
Kim, Yong IL
2014-01-01
Activation calculation requires flux information at desired location and reaction cross sections for the constituent elements to obtain production rate of activation products. Generally it is not an easy task to obtain fluxes or reaction rates with low uncertainties in a reasonable time for deep penetration problems by using standard Monte Carlo methods. The MAVRIC (Monaco with Automated Variance Reduction using Importance Calculations) sequence in SCALE 6.1 code package is intended to perform radiation transport on problems that are too challenging for standard, unbiased Monte Carlo methods. And the SCALE code system provides plenty of ENDF reaction types enough to consider almost all activation reactions in the nuclear reactor materials. To evaluate the activation of the important isotopes in primary shield, SCALE 6.1 MAVRIC sequence has been utilized for the KSNP reactor model and the calculated results are compared to the isotopic activity concentration of related standard. Related to the planning for decommission, the activation products in concrete primary shield such as Fe-55, Co-60, Ba-133, Eu-152, and Eu-154 are identified as important elements according to the comparisons with related standard for exemption. In this study, reference data are used for the concrete compositions in the activation calculation to see the applicability of MAVRIC code to the evaluation of activation inventory in the concrete primary shield. The composition data of trace elements as shown in Table 1 are obtained from various US power plant sites and accordingly they have large variations in quantity due to the characteristics of concrete composition. In practical estimation of activation radioactivity for a specific plant related to decommissioning, rigorous chemical analysis of concrete samples of the plant would first have to be performed to get exact information for compositions of concrete. Considering the capability of solving deep penetration transport problems and richness
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)
Calculation of Activation Energy by OIT Method for aging evaluation of NPP cable
International Nuclear Information System (INIS)
Park, Kyung-Heun; Kim, Jong-Seog; Cho, Bok-Gee
2006-01-01
Extending the lifetime of nuclear power plant is one of the most important concerns in the world nuclear industry. Cables are one of the long live items which have not been considered to be replaced during the design life of NPP. In order to simulate the natural aging in nuclear power plant, a study on accelerated aging needs to be conducted and to carry out the accelerated aging test, we must calculate the activation energy of the cable if we don't have the activation energy information. The activation energy is the most important element and it can be calculated by indentor modulus and elongation data and so on. But there is often only a limited quantity of material available in the deposit for testing, so it is important the samples for any destructive test are conserved as much as possible. But if there is only a limited quantity of the material, OIT(Oxidation Induction Time) is very useful with calculating activation energy and evaluation of the cable lifetime
Activation calculation and environmental safety analysis for fusion experimental breeder (FEB)
Energy Technology Data Exchange (ETDEWEB)
Kaiming, Feng [Southwest Inst. of Physics, Leshan, SC (China)
1996-04-01
An activation calculation code FDKR and decay chain data library AFDCDLIB are used to calculate the radioactivity, decay heat, dose rate and biological hazard potential (BHP) form activation products, actinides and fission products in a Fusion Experiment Breeder (FEB). The code and library are introduced briefly, and calculation results and decay curves of related hazards after one year operation with 150 MW fusion power are given. The total radioactivity inventory, decay heat and BHP are 5.74 x 10{sup 20} Bq, 8.34 MW and 4.08 x 10{sup 8} km{sup 3} of air, respectively, at shutdown. Results obtained show that the first wall of FEB can meet the nuclear waste disposal criteria for the NRC 10 CFR61 Class C after a few weeks from shutdown. The inventory of important actinides for the fuel reprocessing, such as {sup 232}U and {sup 237}Np were also calculated. It was shown that their concentrations do not excess the limit value of environmental safety required. (9 refs., 4 figs., 9 tabs.).
Expanding the calculation of activation volumes: Self-diffusion in liquid water
Piskulich, Zeke A.; Mesele, Oluwaseun O.; Thompson, Ward H.
2018-04-01
A general method for calculating the dependence of dynamical time scales on macroscopic thermodynamic variables from a single set of simulations is presented. The approach is applied to the pressure dependence of the self-diffusion coefficient of liquid water as a particularly useful illustration. It is shown how the activation volume associated with diffusion can be obtained directly from simulations at a single pressure, avoiding approximations that are typically invoked.
An Overview of the Thermal Calculation and the Cooling Technology for Active Magnetic Bearing
Zhang, Li; Yu, Meiyun; Luo, Yanyan; Liu, Jun; Ren, Yafeng
2017-10-01
The cooling process of AMB is that the energy loss is sent out to the outside world when the system is operating. The energy loss transfers to the surrounding medium in the form of heat, which leads to raise the temperature of system components and influences the performance of the system. So it is necessary to study the internal loss of the magnetic bearing system and thermal calculation method. Three kinds of thermal calculation methods are compared, which is important for the design and calculation of cooling. At the same time, the cooling way, the cooling method, and the cooling system is summarized on the basis of cooling technology of active magnetic bearing, and the design method of the cooling system is studied. But for the active magnetic bearing system, when designing the cooling system, heat dissipation of the motor can not be ignored. It is important not only for the performance of the active magnetic bearing system and stable operation, and but also for the improvement of the cooling technology.
Bley, Michael; Duvail, Magali; Guilbaud, Philippe; Dufrêche, Jean-François
2017-10-19
Herein, a new theoretical method is presented for predicting osmotic equilibria and activities, where a bulk liquid and its corresponding vapor phase are simulated by means of molecular dynamics using explicit polarization. Calculated time-averaged number density profiles provide the amount of evaporated molecules present in the vapor phase and consequently the vapor-phase density. The activity of the solvent and the corresponding osmotic coefficient are determined by the vapor density at different solute concentrations with respect to the reference vapor density of the pure solvent. With the extended Debye-Hückel equation for the activity coefficient along with the corresponding Gibbs-Duhem relation, the activity coefficients of the solutes are calculated by fitting the osmotic coefficients. A simple model based on the combination of Poisson processes and Maxwell-Boltzmann velocity distributions is introduced to interpret statistical phenomena observed during the simulations, which are related to evaporation and recondensation. This method is applied to aqueous dysprosium nitrate [Dy(NO 3 ) 3 ] solutions at different concentrations. The obtained densities of the liquid bulk and the osmotic and activity coefficients are in good agreement with the experimental results for concentrated and saturated solutions. Density profiles of the liquid-vapor interface at different concentrations provide detailed insight into the spatial distributions of all compounds.
Activity inventories and decay heat calculations for a DEMO with HCPB and HCLL blanket modules
International Nuclear Information System (INIS)
Stankunas, Gediminas; Tidikas, Andrius; Pereslavstev, Pavel; Catalán, Juan; García, Raquel; Ogando, Francisco; Fischer, Ulrich
2016-01-01
Highlights: • The afterheat and activity inventories were calculated for Eurofer steel which is the reference structural material for DEMO. • The decay heat for the HCPB DEMO was found to be larger than for the HCLL both for short and longer cooling times. • The comparison calculations were performed for a single outboard blanket module of the HCLL DEMO assuming High-Temperature Ferritic–Martensitic (HT-FM) steel and SS-316 (LN) as structural material. - Abstract: Activation inventories, decay heat and radiation doses are important nuclear quantities which need to be assessed on a reliable basis for the safe operation of a fusion nuclear power reactor. The afterheat and activity inventories were shown to be dominated by the Eurofer steel which is the reference structural material for DEMO. The decay heat for the HCPB DEMO was found to be larger than for the HCLL both for short (a few days) and longer (more than a year) cooling times. As for the alternative steels, the induced radioactivity was turned out to be lowest for the SS-316 until about 200 years after shut-down. Afterwards, the activity level of SS-316 steel was found to be the highest. For these times, the activity of both Eurofer and the HT-FM steel is about one order of magnitude lower.
Activity inventories and decay heat calculations for a DEMO with HCPB and HCLL blanket modules
Energy Technology Data Exchange (ETDEWEB)
Stankunas, Gediminas, E-mail: gediminas.stankunas@lei.lt [Lithuanian Energy Institute, Laboratory of Nuclear Installation Safety, Breslaujos Str. 3, LT-44403 Kaunas (Lithuania); Tidikas, Andrius [Lithuanian Energy Institute, Laboratory of Nuclear Installation Safety, Breslaujos Str. 3, LT-44403 Kaunas (Lithuania); Pereslavstev, Pavel [Karlsruhe Institute of Technology, Institute for Neutron Physics and Reactor Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Catalán, Juan; García, Raquel; Ogando, Francisco [Departamento de Ingeniería Energética, UNED, 28040 Madrid (Spain); Fischer, Ulrich [Karlsruhe Institute of Technology, Institute for Neutron Physics and Reactor Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)
2016-11-01
Highlights: • The afterheat and activity inventories were calculated for Eurofer steel which is the reference structural material for DEMO. • The decay heat for the HCPB DEMO was found to be larger than for the HCLL both for short and longer cooling times. • The comparison calculations were performed for a single outboard blanket module of the HCLL DEMO assuming High-Temperature Ferritic–Martensitic (HT-FM) steel and SS-316 (LN) as structural material. - Abstract: Activation inventories, decay heat and radiation doses are important nuclear quantities which need to be assessed on a reliable basis for the safe operation of a fusion nuclear power reactor. The afterheat and activity inventories were shown to be dominated by the Eurofer steel which is the reference structural material for DEMO. The decay heat for the HCPB DEMO was found to be larger than for the HCLL both for short (a few days) and longer (more than a year) cooling times. As for the alternative steels, the induced radioactivity was turned out to be lowest for the SS-316 until about 200 years after shut-down. Afterwards, the activity level of SS-316 steel was found to be the highest. For these times, the activity of both Eurofer and the HT-FM steel is about one order of magnitude lower.
Energy Technology Data Exchange (ETDEWEB)
Boehlke, Steffen; Wortmann, Birgit; Aguilar, Arturo Lizon [STEAG Energy Services GmbH, Essen (Germany)
2014-08-15
Shielding and activation calculations always require a high level of engineering competence and powerful hard- and software tools. With the application of current methods often certain limits were reached in the past. The engineering work for optimization efforts regarding complex components with high shielding requirements exceeded the savings in material. With regard to activation the challenges in size of the geometric model and considered operation time rises constantly and pushes computing time beyond reasonable time frames. These challenges require the application of new and faster methodologies. The application of new and innovative methods is presented for a shielding optimization project to decrease the radiation level, to keep the dose rate limits, and to reduce the amount of used shielding material. In a second case a prediction of the activated materials with it's dose distribution in the surrounding area and classification of waste quantities in the structural materials of a nuclear reactor is presented. For the shielding project the preliminary design CAD model was imported into the software tool, several iterations were run and a significantly reduced radiation exposure together with a significant reduction in shieling material were achieved. For the activation calculations it could be demonstrated that it is possible to determine the activation, waste quantities and dose distribution for the structural materials of a nuclear reactor based on lifetime operational data within reasonable time frames.
Activation calculation of steel of the control rods of TRIGA Mark III reactor
International Nuclear Information System (INIS)
Garcia M, T.; Cruz G, H. S.; Ruiz C, M. A.; Angeles C, A.
2014-10-01
In the pool of TRIGA Mark III reactor of the Instituto Nacional de Investigaciones Nucleares (ININ), there are control rods that were removed from the core, and which are currently on shelves of decay. These rods were part of the reactor core when only had fuel standard (from 1968-1989). To conduct a proper activation analysis of the rods, is very important to have well-characterized the materials which are built, elemental composition of the same ones, the atomic densities and weight fractions of the elements that constitute them. To determine the neutron activation of the control rods MCNP5 code was used, this code allows us to have well characterized the radionuclides inventory that were formed during irradiation of the control rods. This work is limited to determining the activation of the steel that is part of the shielding of the control rods, the nuclear fuel that is in the fuel follower does not include. The calculation model of the code will be validated with experimental measurements and calculating the activity of fission products of the fuel follower which will take place at the end of 2014. (Author)
International Nuclear Information System (INIS)
Raskob, W.; Hasemann, I.
1992-08-01
This report documents conditions, data and results of dose calculations for accidental and normal operation releases of tritium and activation products, performed within the NET subtask SEP2.2 ('NET-Benchmark') of the European Fusion Technology Programme. For accidental releases, the computer codes UFOTRI and COSYMA for assessing the radiological consequences, have been applied for both deterministic and probabilistic calculations. The influence on dose estimates of different release times (2 minutes / 1 hour), two release heights (10 m / 150 m), two chemical forms of tritium (HT/HTO), and two different model approaches for the deposition velocity of HTO on soil was investigated. The dose calculations for normal operation effluents were performed using the tritium model of the German regulatory guidelines, parts of the advanced dose assessment model NORMTRI still under development, and the statistical atmospheric dispersion model ISOLA. Accidental and normal operation source terms were defined as follows: 10g (3.7 10 15 Bq) for accidental tritium releases, 10 Ci/day (3.7 10 11 Bq/day) for tritium releases during normal operation and unit releases of 10 9 Bq for accidental releases of activation products and fission products. (orig./HP) [de
Calculations of axisymmetric stability of tokamak plasmas with active and passive feedback
International Nuclear Information System (INIS)
Ward, D.J.; Jardin, S.C.; Cheng, C.Z.
1991-07-01
A new linear MHD stability code, NOVA-W, has been developed in order to study feedback stabilization of the axisymmetric mode in deformable tokamak plasmas. The NOVA-W code is a modification of the non-variational MHD stability code NOVA that includes the effects of resistive passive conductors and active feedback circuits. The vacuum calculation has been reformulated in terms of the perturbed poloidal flux to allow the inclusion of perturbed toroidal currents outside the plasma. The boundary condition at the plasma-vacuum interface relates the instability displacement to the perturbed poloidal flux. This allows a solution of the linear MHD stability equations with the feedback effects included. The passive stability predictions of the code have been tested both against a simplified analytic model and against a different numerical calculation for a realistic tokamak configuration. The comparisons demonstrate the accuracy of the NOVA-W results. Active feedback calculations are performed for the CIT tokamak design demonstrating the effect of varying the position of the flux loops that provide the measurements of vertical displacement. The results compare well with those computed earlier using a less efficient nonlinear code. 37 refs., 13 figs
Application of the Activity-Based Costing Method for Unit-Cost Calculation in a Hospital
Javid, Mahdi; Hadian, Mohammad; Ghaderi, Hossein; Ghaffari, Shahram; Salehi, Masoud
2016-01-01
Background: Choosing an appropriate accounting system for hospital has always been a challenge for hospital managers. Traditional cost system (TCS) causes cost distortions in hospital. Activity-based costing (ABC) method is a new and more effective cost system. Objective: This study aimed to compare ABC with TCS method in calculating the unit cost of medical services and to assess its applicability in Kashani Hospital, Shahrekord City, Iran. Methods: This cross-sectional study was performed on accounting data of Kashani Hospital in 2013. Data on accounting reports of 2012 and other relevant sources at the end of 2012 were included. To apply ABC method, the hospital was divided into several cost centers and five cost categories were defined: wage, equipment, space, material, and overhead costs. Then activity centers were defined. ABC method was performed into two phases. First, the total costs of cost centers were assigned to activities by using related cost factors. Then the costs of activities were divided to cost objects by using cost drivers. After determining the cost of objects, the cost price of medical services was calculated and compared with those obtained from TCS. Results: The Kashani Hospital had 81 physicians, 306 nurses, and 328 beds with the mean occupancy rate of 67.4% during 2012. Unit cost of medical services, cost price of occupancy bed per day, and cost per outpatient service were calculated. The total unit costs by ABC and TCS were respectively 187.95 and 137.70 USD, showing 50.34 USD more unit cost by ABC method. ABC method represented more accurate information on the major cost components. Conclusion: By utilizing ABC, hospital managers have a valuable accounting system that provides a true insight into the organizational costs of their department. PMID:26234974
Application of the Activity-Based Costing Method for Unit-Cost Calculation in a Hospital.
Javid, Mahdi; Hadian, Mohammad; Ghaderi, Hossein; Ghaffari, Shahram; Salehi, Masoud
2015-05-17
Choosing an appropriate accounting system for hospital has always been a challenge for hospital managers. Traditional cost system (TCS) causes cost distortions in hospital. Activity-based costing (ABC) method is a new and more effective cost system. This study aimed to compare ABC with TCS method in calculating the unit cost of medical services and to assess its applicability in Kashani Hospital, Shahrekord City, Iran. This cross-sectional study was performed on accounting data of Kashani Hospital in 2013. Data on accounting reports of 2012 and other relevant sources at the end of 2012 were included. To apply ABC method, the hospital was divided into several cost centers and five cost categories were defined: wage, equipment, space, material, and overhead costs. Then activity centers were defined. ABC method was performed into two phases. First, the total costs of cost centers were assigned to activities by using related cost factors. Then the costs of activities were divided to cost objects by using cost drivers. After determining the cost of objects, the cost price of medical services was calculated and compared with those obtained from TCS. The Kashani Hospital had 81 physicians, 306 nurses, and 328 beds with the mean occupancy rate of 67.4% during 2012. Unit cost of medical services, cost price of occupancy bed per day, and cost per outpatient service were calculated. The total unit costs by ABC and TCS were respectively 187.95 and 137.70 USD, showing 50.34 USD more unit cost by ABC method. ABC method represented more accurate information on the major cost components. By utilizing ABC, hospital managers have a valuable accounting system that provides a true insight into the organizational costs of their department.
A practical approach for the calculation of the activation energy of the sintering
Directory of Open Access Journals (Sweden)
Pouchly Vaclav
2016-01-01
Full Text Available Newly developed software for calculation of activation energy (Qs in the following of sintering using the Wang and Raj model is presented. To demonstrate the practical potential of the software and to evaluate the behaviour of the Qs during the sintering process, alumina and cubic zirconia ceramic compacts were prepared from nanometric powders. The results obtained with both materials are in agreement with previously published data calculated by different approaches. In the interval of interest (relative densities from 60 % to almost 100 % of theoretical density, both materials show similar behaviour. Three distinct regions can be seen: the initial constant values of Qs 868 kJ/mol and 762 kJ/mol for alumina and cubic zirconia, respectively; a region containing linear drop of Qs and the final region of constant Qs values 625 kJ/mol and 645 kJ/mol for alumina and cubic zirconia, respectively.
Oxide-cathode activation and surface temperature calculation of electron cooler
International Nuclear Information System (INIS)
Li Jie; Yang Xiaodong; Mao Lijun; Li Guohong; Yuan Youjin; Liu Zhanwen; Zhang Junhui; Yang Xiaotian; Ma Xiaoming; Yan Tailai
2011-01-01
The pollution on electron gun ceramic insulation of electron cooler restricted the operation of electron cooler at HIRFL-CSR main ring. To cool and accumulate ion beam well, the pollution was cleared and a new oxide-coated cathode was assembled. The processes of cathode replacement,vacuum chamber baking-out, and thermal decomposition of coating binders and alkaline earth metal carbonates, and cathode activation are presented. The electron gun perveance of 10.6 μA/V 1.5 was attained under the heating power of 60 W. The typical surface temperature of oxide-coated cathode that is calculated through grey-body radiation is 1 108 K which shows a comparable result to the experimental measurement 1 078 K. The perveance growth of electron gun during the electron cooler operation is also explained by partial activation of the cathode. (authors)
Concept for calculating dose rates from activated groundwater at accelerator sites
Prolingheuer, N; Vanderborght, J; Schlögl, B; Nabbi, R; Moormann, R
Licensing of particle accelerators requires the proof that the groundwater outside of the site will not be significantly contaminated by activation products formed below accelerator and target. In order to reduce the effort for this proof, a site independent simplified but conservative method is under development. The conventional approach for calculation of activation of soil and groundwater is shortly described on example of a site close to Forschungszentrum Juelich, Germany. Additionally an updated overview of a data library for partition coefficients for relevant nuclides transported in the aquifer at the site is presented. The approximate model for transport of nuclides with ground water including exemplary results on nuclide concentrations outside of the site boundary and of resulting effective doses is described. Further applications and developments are finally outlined.
International Nuclear Information System (INIS)
Lasorne, Benjamin; Sicilia, Fabrizio; Bearpark, Michael J.; Robb, Michael A.; Worth, Graham A.; Blancafort, Lluis
2008-01-01
A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments
CALCULATING ENERGY STORAGE DUE TO TOPOLOGICAL CHANGES IN EMERGING ACTIVE REGION NOAA AR 11112
International Nuclear Information System (INIS)
Tarr, Lucas; Longcope, Dana
2012-01-01
The minimum current corona model provides a way to estimate stored coronal energy using the number of field lines connecting regions of positive and negative photospheric flux. This information is quantified by the net flux connecting pairs of opposing regions in a connectivity matrix. Changes in the coronal magnetic field, due to processes such as magnetic reconnection, manifest themselves as changes in the connectivity matrix. However, the connectivity matrix will also change when flux sources emerge or submerge through the photosphere, as often happens in active regions. We have developed an algorithm to estimate the changes in flux due to emergence and submergence of magnetic flux sources. These estimated changes must be accounted for in order to quantify storage and release of magnetic energy in the corona. To perform this calculation over extended periods of time, we must additionally have a consistently labeled connectivity matrix over the entire observational time span. We have therefore developed an automated tracking algorithm to generate a consistent connectivity matrix as the photospheric source regions evolve over time. We have applied this method to NOAA Active Region 11112, which underwent a GOES M2.9 class flare around 19:00 on 2010 October 16th, and calculated a lower bound on the free magnetic energy buildup of ∼8.25 × 10 30 erg over 3 days.
International Nuclear Information System (INIS)
Serikov, A.; Fischer, U.; Grosse, D.; Leichtle, D.; Majerle, M.
2011-01-01
The Monte Carlo (MC) method is the most suitable computational technique of radiation transport for shielding applications in fusion neutronics. This paper is intended for sharing the results of long term experience of the fusion neutronics group at Karlsruhe Institute of Technology (KIT) in radiation shielding calculations with the MCNP5 code for the ITER fusion reactor with emphasizing on the use of several ITER project-driven computer programs developed at KIT. Two of them, McCad and R2S, seem to be the most useful in radiation shielding analyses. The McCad computer graphical tool allows to perform automatic conversion of the MCNP models from the underlying CAD (CATIA) data files, while the R2S activation interface couples the MCNP radiation transport with the FISPACT activation allowing to estimate nuclear responses such as dose rate and nuclear heating after the ITER reactor shutdown. The cell-based R2S scheme was applied in shutdown photon dose analysis for the designing of the In-Vessel Viewing System (IVVS) and the Glow Discharge Cleaning (GDC) unit in ITER. Newly developed at KIT mesh-based R2S feature was successfully tested on the shutdown dose rate calculations for the upper port in the Neutral Beam (NB) cell of ITER. The merits of McCad graphical program were broadly acknowledged by the neutronic analysts and its continuous improvement at KIT has introduced its stable and more convenient run with its Graphical User Interface. Detailed 3D ITER neutronic modeling with the MCNP Monte Carlo method requires a lot of computation resources, inevitably leading to parallel calculations on clusters. Performance assessments of the MCNP5 parallel runs on the JUROPA/HPC-FF supercomputer cluster permitted to find the optimal number of processors for ITER-type runs. (author)
International Nuclear Information System (INIS)
Liu Yang; Cai Qi; Lin Xiaoling
2011-01-01
Based on the operation characteristics of the nuclear power unit, the radioactive inventory of activated parts was calculated by ORIGEN2, and the effects of bum-up, operation mode and power change on the radioactive inventory for activated parts were analyzed. The results indicated that the radioactive inventory grew with the increasing of burn-up, and when the actual operation time was longer than the effective operation time, the increasing rate of nuclide activity approximated the burn-up increasing; Radioactive inventory of activated parts was influenced directly by the operation modes of the nuclear power unit, and under same reactor load, operation power and bum-up, the radioactive inventory for non-continuous operation mode is less than that for the continuous operation mode. Effects of operation modes on radioactive inventory reversed with half life of nuclides. Under same bum-up and longer operation time, the effect of operation power change on the radioactive inventory is not obvious, (authors)
Modine, N. A.; Wright, A. F.; Lee, S. R.
The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.
Calculation of the neutron activation parameters from recently evaluated nuclear data
International Nuclear Information System (INIS)
Lopez Aldama, Daniel; Diaz Martinez, Nereida C.
1999-01-01
Neutron Activation Analysis (NAA) requires the values for nuclear data such as the 2200 m/s cross section so, the resonance integral I0, the parameter Q0 and the well-known Westcott factors. The availability of recently evaluated nuclear data libraries as the ENDF/B-VI Rev. 5, JEF 2.2, CENDL-2.1 and JENDL-3.2, makes possible to derive the above quantities from the basic nuclear data. It could be very helpful for those NAA parameters, which are unknown or difficult to measure accurately. The procedure to compute the NAA parameters includes the processing of the evaluated nuclear data and the calculation of each parameter directly from its definition. The evaluated nuclear data libraries ENDF/B-VI Rev. 5 and JENDL 3.2 were selected as the main sources of basic nuclear data. The ENDF pre-processing codes were used for processing the source evaluated data and a modified version of the INTER code was applied to calculate the required NAA integrals. The NAA parameters were computed for more than 30 important isotopes. The obtained results were compared with experimental values whenever possible
Calculation of the activity incorporated in the therapy with I 131
International Nuclear Information System (INIS)
Chica, L.G.; Puerta, J.A.
1998-01-01
By means of the product S(T--S). A-s-(T-e-). the absorbed dose to thyroid delivered by I-131 incorporated is calculated. Where S(T--S) is the absorbed dose in the thyroid per nuclear transformations (tn.) of I-131 localized in the thyroid and as a potential function of the mass is expressed. A-s-(T-e-) is the number of tn. of I-131 in the thyroid since the moment of the incorporation until the time T-e- (the effective middle time); to find A-s-(T-e-) to normal as different pathological conditions, the metabolic model of the iodo proposed by the ICRP is used. Of the expression of the doses, the incorporated activity, I-o- is obtained
Actinides record, power calculations and activity for present isotopes in the spent fuel of a BWR
International Nuclear Information System (INIS)
Enriquez C, P.; Ramirez S, J. R.; Lucatero, M. A.
2012-10-01
The administration of spent fuel is one of the more important stages of the nuclear fuel cycle, and this has become a problem of supreme importance in countries that possess nuclear reactors. Due to this in this work, the study on the actinides record and present fission products to the discharge of the irradiated fuel in a light water reactor type BWR is shown, to quantify the power and activity that emit to the discharge and during the cooling time. The analysis was realized on a fuel assembly type 10 x 10 with an enrichment average of 3.69 wt % in U-235 and the assembly simulation assumes four cycles of operation of 18 months each one and presents an exposition of 47 G Wd/Tm to the discharge. The module OrigenArp of the Scale 6 code is the computation tool used for the assembly simulation and to obtain the results on the actinides record presents to the fuel discharge. The study covers the following points: a) Obtaining of the plutonium vector used in the fuel production of mixed oxides, and b) Power calculation and activity for present actinides to the discharge. The results presented in this work, correspond at the same time immediate of discharge (0 years) and to a cooling stage in the irradiated fuel pool (5 years). (Author)
FAKIR: a user-friendly standard for decay heat and activity calculation of LWR fuel
International Nuclear Information System (INIS)
Pretesacque, P.; Nimal, J.C.; Huynh, T.D.; Zachar, M.
1993-01-01
The shipping casks owned by the transporters and the unloading and storage facilities are subjected by their design safety report to decay heat and activity limits. It is the responsibility of the consignor or the consignee to check the compliance of the fuel assemblies to the shipped or stored with regard to these limiting safety parameters. Considering the diversity of the parties involved in the transport and storage cycle, a standardization has become necessary. This has been achieved by the FAKIR code. The FAKIR development started in 1984 in collaboration between COGEMA, CEA-SERMA and NTL. Its main specifications were to be a user-friendly code, to use the contractual data given in the COGEMA transport and reprocessing sheet 1 as input, and to over-estimate decay heat and activity. Originally based on computerizable standards such as ANSI or USNRC, the FAKIR equations and data libraries are now based on the fully qualified PEPIN/APOLLO calculation codes. FAKIR is applicable to all patterns of irradiation histories, with burn up from 1000 MWd/TeU to 70.000 MWd/TeU and cooling times from 1 second to 100 years. (J.P.N.)
Molecular radiotherapy: The NUKFIT software for calculating the time-integrated activity coefficient
Energy Technology Data Exchange (ETDEWEB)
Kletting, P.; Schimmel, S.; Luster, M. [Klinik für Nuklearmedizin, Universität Ulm, Ulm 89081 (Germany); Kestler, H. A. [Research Group Bioinformatics and Systems Biology, Institut für Neuroinformatik, Universität Ulm, Ulm 89081 (Germany); Hänscheid, H.; Fernández, M.; Lassmann, M. [Klinik für Nuklearmedizin, Universität Würzburg, Würzburg 97080 (Germany); Bröer, J. H.; Nosske, D. [Bundesamt für Strahlenschutz, Fachbereich Strahlenschutz und Gesundheit, Oberschleißheim 85764 (Germany); Glatting, G. [Medical Radiation Physics/Radiation Protection, Medical Faculty Mannheim, Heidelberg University, Mannheim 68167 (Germany)
2013-10-15
Purpose: Calculation of the time-integrated activity coefficient (residence time) is a crucial step in dosimetry for molecular radiotherapy. However, available software is deficient in that it is either not tailored for the use in molecular radiotherapy and/or does not include all required estimation methods. The aim of this work was therefore the development and programming of an algorithm which allows for an objective and reproducible determination of the time-integrated activity coefficient and its standard error.Methods: The algorithm includes the selection of a set of fitting functions from predefined sums of exponentials and the choice of an error model for the used data. To estimate the values of the adjustable parameters an objective function, depending on the data, the parameters of the error model, the fitting function and (if required and available) Bayesian information, is minimized. To increase reproducibility and user-friendliness the starting values are automatically determined using a combination of curve stripping and random search. Visual inspection, the coefficient of determination, the standard error of the fitted parameters, and the correlation matrix are provided to evaluate the quality of the fit. The functions which are most supported by the data are determined using the corrected Akaike information criterion. The time-integrated activity coefficient is estimated by analytically integrating the fitted functions. Its standard error is determined assuming Gaussian error propagation. The software was implemented using MATLAB.Results: To validate the proper implementation of the objective function and the fit functions, the results of NUKFIT and SAAM numerical, a commercially available software tool, were compared. The automatic search for starting values was successfully tested for reproducibility. The quality criteria applied in conjunction with the Akaike information criterion allowed the selection of suitable functions. Function fit
International Nuclear Information System (INIS)
Yoon, W.Y.; Meachum, T.R.; Blackwood, L.G.; Harker, Y.D.
2000-01-01
The Idaho National Engineering and Environmental Laboratory Stored Waste Examination Pilot Plant (SWEPP) passive active neutron (PAN) radioassay system is used to certify transuranic (TRU) waste drums in terms of quantifying plutonium and other TRU element activities. Depending on the waste form involved, significant systematic and random errors need quantification in addition to the counting statistics. To determine the total uncertainty of the radioassay results, a statistical sampling and verification approach has been developed. In this approach, the total performance of the PAN nondestructive assay system is simulated using the computer models of the assay system, and the resultant output is compared with the known input to assess the total uncertainty. The supporting steps in performing the uncertainty analysis for the passive assay measurements in particular are as follows: (1) Create simulated waste drums and associated conditions; (2) Simulate measurements to determine the basic counting data that would be produced by the PAN assay system under the conditions specified; and (3) Apply the PAN assay system analysis algorithm to the set of counting data produced by simulating measurements to determine the measured plutonium mass. The validity of this simulation approach was verified by comparing simulated output against results from actual measurements using known plutonium sources and surrogate waste drums. The computer simulation of the PAN system performance uses the Monte Carlo N-Particle (MCNP) Code System to produce a neutron transport calculation for a simulated waste drum. Specifically, the passive system uses the neutron coincidence counting technique, utilizing the spontaneous fission of 240 Pu. MCNP application to the SWEPP PAN assay system uncertainty analysis has been very useful for a variety of waste types contained in 208-ell drums measured by a passive radioassay system. The application of MCNP to the active radioassay system is also feasible
Ahmad, Saeed; Nadeem, Shafqat; Anwar, Aneela; Hameed, Abdul; Tirmizi, Syed Ahmed; Zierkiewicz, Wiktor; Abbas, Azhar; Isab, Anvarhusein A.; Alotaibi, Mshari A.
2017-08-01
Palladium(II) cyanide complexes of thioamides (or thiones) having the general formula PdL2(CN)2, where L = Thiourea (Tu), Methylthiourea (Metu), N,N‧-Dimethylthiourea (Dmtu), Tetramethylthiourea (Tmtu), 2-Mercaptopyridine (Mpy) and 2-Mercaptopyrimidine (Mpm) were prepared by reacting K2[PdCl4] with potassium cyanide and thioamides in the molar ratio of 1:2:2. The complexes were characterized by elemental analysis, thermal and spectroscopic methods (IR, 1H and 13C NMR). The structures of three of the complexes were predicted by DFT calculations. The appearance of a band around 2100 cm-1 in IR and resonances around 120-130 ppm in the 13C NMR spectra indicated the coordination of cyanide to palladium(II). More than one resonances were observed for CN- carbon atoms in 13C NMR indicating the existence of equilibrium between different species in solution. DFT calculations revealed that in the case of the palladium(II) complex of Tmtu, the ionic dinuclear [Pd(Tmtu)4][Pd(CN)4] form was more stable than the dimer of mononuclear complex [Pd(Tmtu)2(CN)2] by 0.91 kcal mol-1, while for the complexes of Tu or Mpy ligands, the nonionic [Pd(L)2(CN)2] forms were more stable than the corresponding [Pd(L)4][Pd(CN)4] complexes by 1.26 and 6.49 kcal mol-1 for L = Tu and Mpy, respectively. The complexes were screened for antibacterial effects and some of them showed significant activities against both gram positive as well as gram negative bacteria.
The fMRI study on the front-parietal activation in abacus mental calculation trained children
International Nuclear Information System (INIS)
Zhao Kunyuan; Wang Bin; Long Jinfeng; Li Lixin; Shen Xiaojun
2010-01-01
Objective: To investigate the difference in front-parietal activation between the trained and untrained children engaged in addition and multiplication with functional magnetic resonance imaging (fMRI), and to explore the role of abacus mental calculation in brain development. Methods: Twenty-four children trained with abacus mental calculation and twelve untrained children performed mental calculation tasks including addition, multiplication and number-object control judging tasks. Blood oxygenation level dependence (BOLD) fMRI was performed when they were calculating. All data were analyzed by SPM2 (statistical parametric mapping 2) to generate the brain activation map. Results: The performance of the trained group had better correctness and shorter reaction time than that of the untrained group. The front-parietal activation between two groups had obvious difference. The activation involved less prefrontal cortex in the trained group than in the untrained group (P<0.05). The parietal activation in the trained group was mainly in the posterior superior parietal lobe/ precuneus, whereas the activation areas focused on the inferior parietal lobule in the untrained group. Conclusion: Abacus mental calculation involves multiple functional areas. and these areas may work together as a whole in processing arithmetic problems. Abacus mental calculation not only enhances the information processing in some brain areas and improves the utilization efficiency of neural resources, but also plays an important role in developing brain. (authors)
Kletting, P; Schimmel, S; Kestler, H A; Hänscheid, H; Luster, M; Fernández, M; Bröer, J H; Nosske, D; Lassmann, M; Glatting, G
2013-10-01
Calculation of the time-integrated activity coefficient (residence time) is a crucial step in dosimetry for molecular radiotherapy. However, available software is deficient in that it is either not tailored for the use in molecular radiotherapy and/or does not include all required estimation methods. The aim of this work was therefore the development and programming of an algorithm which allows for an objective and reproducible determination of the time-integrated activity coefficient and its standard error. The algorithm includes the selection of a set of fitting functions from predefined sums of exponentials and the choice of an error model for the used data. To estimate the values of the adjustable parameters an objective function, depending on the data, the parameters of the error model, the fitting function and (if required and available) Bayesian information, is minimized. To increase reproducibility and user-friendliness the starting values are automatically determined using a combination of curve stripping and random search. Visual inspection, the coefficient of determination, the standard error of the fitted parameters, and the correlation matrix are provided to evaluate the quality of the fit. The functions which are most supported by the data are determined using the corrected Akaike information criterion. The time-integrated activity coefficient is estimated by analytically integrating the fitted functions. Its standard error is determined assuming Gaussian error propagation. The software was implemented using MATLAB. To validate the proper implementation of the objective function and the fit functions, the results of NUKFIT and SAAM numerical, a commercially available software tool, were compared. The automatic search for starting values was successfully tested for reproducibility. The quality criteria applied in conjunction with the Akaike information criterion allowed the selection of suitable functions. Function fit parameters and their standard
Energy Technology Data Exchange (ETDEWEB)
Mispagel, T.; Phlippen, P.W.; Rose, J. [Wissenschaftlich-Technische Ingenieurberatung GmbH (WTI), Juelich (Germany)
2013-07-01
During nuclear power plant operation components and materials are exposed to the neutron flux from the reactor core and radionuclides are produced. After removal of the fuel elements the radioactivity of these radionuclides in the reactor pressure vessel and the core internals provide more than 99% of the activity of the power plant. For the transport, the interim storage and the final disposal of these radioactive components the radioactive inventories have to be decoded with respect to radiation and nuclides. The declaration of the nuclide and activity inventories requires a reliable calculation of neutron induced activation of reactor components. These activation calculations describe the pile-up of nuclides due to irradiation and due to the decay of nuclides. For an optimum usage of the activity capacities of the repository Konrad it is necessary to have a qualified calculation procedure that keeps the conservatism as low as possible.
Alherz, Abdulaziz; Lim, Chern-Hooi; Hynes, James T; Musgrave, Charles B
2018-01-25
We propose a method to approximate the kinetic properties of hydride donor species by relating the nucleophilicity (N) of a hydride to the activation free energy ΔG ⧧ of its corresponding hydride transfer reaction. N is a kinetic parameter related to the hydride transfer rate constant that quantifies a nucleophilic hydridic species' tendency to donate. Our method estimates N using quantum chemical calculations to compute ΔG ⧧ for hydride transfers from hydride donors to CO 2 in solution. A linear correlation for each class of hydrides is then established between experimentally determined N values and the computationally predicted ΔG ⧧ ; this relationship can then be used to predict nucleophilicity for different hydride donors within each class. This approach is employed to determine N for four different classes of hydride donors: two organic (carbon-based and benzimidazole-based) and two inorganic (boron and silicon) hydride classes. We argue that silicon and boron hydrides are driven by the formation of the more stable Si-O or B-O bond. In contrast, the carbon-based hydrides considered herein are driven by the stability acquired upon rearomatization, a feature making these species of particular interest, because they both exhibit catalytic behavior and can be recycled.
Calculation of nuclide inventory, decay power, activity and dose rates for spent nuclear fuel
International Nuclear Information System (INIS)
Haakansson, Rune
2000-03-01
The nuclide inventory was calculated for a BWR and a PWR fuel element, with burnups of 38 and 55 MWd/kg uranium for the BWR fuel, and 42 and 60 MWd/kg uranium for the PWR fuel. The calculations were performed for decay times of up to 300,000 years. Gamma and neutron dose rates have been calculated at a distance of 1 m from a bare fuel element and outside the spent fuel canister. The calculations were performed using the CASMO-4 code
DEFF Research Database (Denmark)
Hansen, Martin Hangaard; Stern, Lucas-Alexandre; Feng, Ligang
2015-01-01
We present insights into the mechanism and the active site for hydrogen evolution on nickel phosphide (Ni2P). Ni2P was recently discovered to be a very active non-precious hydrogen evolution catalyst. Current literature attributes the activity of Ni2P to a particular site on the (0001) facet....... In the present study, using Density Functional Theory (DFT) calculations, we show that several widely available low index crystal facets on Ni2P have better properties for a high catalytic activity. DFT calculations were used to identify moderately bonding nickel bridge sites and nickel hollow sites for hydrogen...... adsorption and to calculate barriers for the Tafel pathway. The investigated surfaces in this study were the (10 (1) over bar0), ((1) over bar(1) over bar 20), (11 (2) over bar0), (11 (2) over bar1) and (0001) facets of the hexagonal Ni2P crystal. In addition to the DFT results, we present experiments on Ni2...
Directory of Open Access Journals (Sweden)
Ali Hussein Ni'ma
2017-03-01
Full Text Available In this study, two important ionospheric factors have been calculated, the collision frequency of electron and Deby length for a height range from 80 Km to a height approaching the maximum height of the F2 region of the ionosphere above the Earth's surface. Both above factors have been calculated for two different levels of solar activity and for two seasons (winter and summer. Also, six months were adopted for every level of solar activity and season. The estimation of collision frequency of electron is depends on the contribution of neutral constituents and ions. Three neutral atmospheric gases have been adopted to calculate the collision frequency, Molecular and atomic oxygen O2 and O respectively and molecular nitrogen N2, as well as the singly charged ions were taken into account in calculation.
International Nuclear Information System (INIS)
Chen Yuzhen
1992-01-01
BETHSY facility constructed in France is a 1/100 volumetrically-scaled full-pressure model of a PWR with 3 loops. ISP-27 is an international activity sponsored by OECD Nuclear Energy Agency. The experiment is a transient of 0.5% coldleg break LOCA with failure of HPIS. The calculations were performed with RELAP5/MOD2/36.05 at CYBER-170/825, which can present a good calculation, provided that the break flow is well modelled
Removal of the damaged fuel from Paks-2 pit
International Nuclear Information System (INIS)
Cserhati, A.
2007-01-01
On 10 April 2003, during the outage period a chemical cleaning program for the fuel assemblies has been carried out at the unit 2, in a specially designed cleaning tank. The tank is located in a pit, near to the reactor. 30 fuel assemblies have been significantly damaged due to inadequate cooling. After the extensive preparation - lasting 3,5 years - the pickup and encapsulation of the damaged fuel has been preformed. All tasks have been carried out safely, during the planned 3 months without any substantial problems. This paper covers the events of this last implementation phase. The main topics are: initial conditions of the pit and the cleaning tank before the start of the recovery; tasks and responsibilities, organization, timing, control.; visual following for the fuel removal; technology features, steps made; short and long term tasks after the removal of the fuel; summary, achievements. (author)
de Rooij, A; Vandenbroucke, J P; Smit, J W A; Stokkel, M P M; Dekkers, O M
2009-11-01
Despite the long experience with radioiodine for hyperthyroidism, controversy remains regarding the optimal method to determine the activity that is required to achieve long-term euthyroidism. To compare the effect of estimated versus calculated activity of radioiodine in hyperthyroidism. Design Systematic review and meta-analysis. We searched the databases Medline, EMBASE, Web of Science, and Cochrane Library for randomized and nonrandomized studies, comparing the effect of activity estimation methods with dosimetry for hyperthyroidism. The main outcome measure was the frequency of treatment success, defined as persistent euthyroidism after radioiodine treatment at the end of follow-up in the dose estimated and calculated dosimetry group. Furthermore, we assessed the cure rates of hyperthyroidism. Three randomized and five nonrandomized studies, comparing the effect of estimated versus calculated activity of radioiodine on clinical outcomes for the treatment of hyperthyroidism, were included. The weighted mean relative frequency of successful treatment outcome (euthyroidism) was 1.03 (95% confidence interval (CI) 0.91-1.16) for estimated versus calculated activity; the weighted mean relative frequency of cure of hyperthyroidism (eu- or hypothyroidism) was 1.03 (95% CI 0.96-1.10). Subgroup analysis showed a relative frequency of euthyroidism of 1.03 (95% CI 0.84-1.26) for Graves' disease and of 1.05 (95% CI 0.91-1.19) for toxic multinodular goiter. The two main methods used to determine the activity in the treatment of hyperthyroidism with radioiodine, estimated and calculated, resulted in an equally successful treatment outcome. However, the heterogeneity of the included studies is a strong limitation that prevents a definitive conclusion from this meta-analysis.
International Nuclear Information System (INIS)
Maul, P.R.
1982-04-01
A model is described for the calculation of collective radiation exposure for releases of activity to an estuary or sea. The model is based on methods described by the CEC with the main exposure pathways being via the ingestion of seafood and external exposure on beaches. For tritium the most important pathway arises from the transfer of activity from the marine to the atmospheric environment. The model is best suited for calculations for fairly long-lived nuclides which do not become dispersed globally and for which the seafood ingestion pathway is dominant. Dose calculations for short-lived nuclides or nuclides where the external exposure pathway can be important will have greater uncertainty associated with them. A computer code CODAR is being developed which incorporates this model. (author)
Schlömer, Luc; Phlippen, Peter-W.; Lukas, Bernard
2017-09-01
The decommissioning of a light water reactor (LWR), which is licensed under § 7 of the German Atomic Energy Act, following the post-operational phase requires a comprehensive licensing procedure including in particular radiation protection aspects and possible impacts to the environment. Decommissioning includes essential changes in requirements for the systems and components and will mainly lead to the direct dismantling. In this context, neutron induced activation calculations for the structural components have to be carried out to predict activities in structures and to estimate future costs for conditioning and packaging. To avoid an overestimation of the radioactive inventory and to calculate the expenses for decommissioning as accurate as possible, modern state-of-the-art Monte-Carlo-Techniques (MCNP™) are applied and coupled with present-day activation and decay codes (ORIGEN-S). In this context ADVANTG is used as weight window generator for MCNP™ i. e. as variance reduction tool to speed up the calculation in deep penetration problems. In this paper the calculation procedure is described and the obtained results are presented with a validation along with measured activities and photon dose rates measured in the post-operational phase. The validation shows that the applied calculation procedure is suitable for the determination of the radioactive inventory of a nuclear power plant. Even the measured gamma dose rates in the post-operational phase at different positions in the reactor building agree within a factor of 2 to 3 with the calculation results. The obtained results are accurate and suitable to support effectively the decommissioning planning process.
Directory of Open Access Journals (Sweden)
Schlömer Luc
2017-01-01
Full Text Available The decommissioning of a light water reactor (LWR, which is licensed under § 7 of the German Atomic Energy Act, following the post-operational phase requires a comprehensive licensing procedure including in particular radiation protection aspects and possible impacts to the environment. Decommissioning includes essential changes in requirements for the systems and components and will mainly lead to the direct dismantling. In this context, neutron induced activation calculations for the structural components have to be carried out to predict activities in structures and to estimate future costs for conditioning and packaging. To avoid an overestimation of the radioactive inventory and to calculate the expenses for decommissioning as accurate as possible, modern state-of-the-art Monte-Carlo-Techniques (MCNP™ are applied and coupled with present-day activation and decay codes (ORIGEN-S. In this context ADVANTG is used as weight window generator for MCNP™ i. e. as variance reduction tool to speed up the calculation in deep penetration problems. In this paper the calculation procedure is described and the obtained results are presented with a validation along with measured activities and photon dose rates measured in the post-operational phase. The validation shows that the applied calculation procedure is suitable for the determination of the radioactive inventory of a nuclear power plant. Even the measured gamma dose rates in the post-operational phase at different positions in the reactor building agree within a factor of 2 to 3 with the calculation results. The obtained results are accurate and suitable to support effectively the decommissioning planning process.
WATER ACTIVITY DATA ASSESSMENT TO BE USED IN HANFORD WASTE SOLUBILITY CALCULATIONS
Energy Technology Data Exchange (ETDEWEB)
DISSELKAMP RS
2011-01-06
The purpose of this report is to present and assess water activity versus ionic strength for six solutes:sodium nitrate, sodium nitrite, sodium chloride, sodium carbonate, sodium sulfate, and potassium nitrate. Water activity is given versus molality (e.g., ionic strength) and temperature. Water activity is used to estimate Hanford crystal hydrate solubility present in the waste.
WATER ACTIVITY DATA ASSESSMENT TO BE USED IN HANFORD WASTE SOLUBILITY CALCULATIONS
International Nuclear Information System (INIS)
Disselkamp, R.S.
2011-01-01
The purpose of this report is to present and assess water activity versus ionic strength for six solutes:sodium nitrate, sodium nitrite, sodium chloride, sodium carbonate, sodium sulfate, and potassium nitrate. Water activity is given versus molality (e.g., ionic strength) and temperature. Water activity is used to estimate Hanford crystal hydrate solubility present in the waste.
International Nuclear Information System (INIS)
Zhou Sumin; Wong, Terence Z.; Marks, Lawrence B.
2004-01-01
The concept of equivalent uniform dose (EUD) has been suggested as a means to quantitatively consider heterogeneous dose distributions within targets. Tumor cell density/function is typically assumed to be uniform. We herein propose to use 18 F-labeled 2-deoxyglucose (FDG) positron emission tomography (PET) tumor imaging activity as a surrogate marker for tumor cell density to allow the EUD concept to include intratumor heterogeneities and to study its effect on EUD calculation. Thirty-one patients with lung cancer who had computerized tomography (CT)-based 3D planning and PET imaging were studied. Treatment beams were designed based on the information from both the CT and PET scans. Doses were calculated in 3D based on CT images to reflect tissue heterogeneity. The EUD was calculated in two different ways: first, assuming a uniform tumor cell density within the tumor target; second, using FDG-PET activity (counts/cm 3 ) as a surrogate for tumor cell density at different parts of tumor to calculate the functional-imaging-weighted EUD (therefore will be labeled fEUD for convenience). The EUD calculation can be easily incorporated into the treatment planning process. For 28/31 patients, their fEUD and EUD differed by less than 6%. Twenty-one of these twenty-eight patients had tumor volumes 3 . In the three patients with larger tumor volume, the fEUD and EUD differed by 8%-14%. Incorporating information from PET imaging to represent tumor cell density in the EUD calculation is straightforward. This approach provides the opportunity to include heterogeneity in tumor function/metabolism into the EUD calculation. The difference between fEUD and EUD, i.e., whether including or not including the possible tumor cell density heterogeneity within tumor can be significant with large tumor volumes. Further research is needed to assess the usefulness of the fEUD concept in radiation treatment
Mutaf Yıldız, Belde; Sasanguie, Delphine; De Smedt, Bert; Reynvoet, Bert
2018-01-01
Home numeracy has been shown to play an important role in children’s mathematical performance. However, findings are inconsistent as to which home numeracy activities are related to which mathematical skills. The present study disentangled between various mathematical abilities that were previously masked by the use of composite scores of mathematical achievement. Our aim was to shed light on the specific associations between home numeracy and various mathematical abilities. The relationships between kindergartners’ home numeracy activities, their basic number processing and calculation skills were investigated. Participants were 128 kindergartners (Mage = 5.43 years, SD = 0.29, range: 4.88–6.02 years) and their parents. The children completed non-symbolic and symbolic comparison tasks, non-symbolic and symbolic number line estimation tasks, mapping tasks (enumeration and connecting), and two calculation tasks. Their parents completed a home numeracy questionnaire. Results indicated small but significant associations between formal home numeracy activities that involved more explicit teaching efforts (i.e., identifying numerals, counting) and children’s enumeration skills. There was no correlation between formal home numeracy activities and non-symbolic number processing. Informal home numeracy activities that involved more implicit teaching attempts, such as “playing games” and “using numbers in daily life,” were (weakly) correlated with calculation and symbolic number line estimation, respectively. The present findings suggest that disentangling between various basic number processing and calculation skills in children might unravel specific relations with both formal and informal home numeracy activities. This might explain earlier reported contradictory findings on the association between home numeracy and mathematical abilities. PMID:29623055
Mutaf Yıldız, Belde; Sasanguie, Delphine; De Smedt, Bert; Reynvoet, Bert
2018-01-01
Home numeracy has been shown to play an important role in children's mathematical performance. However, findings are inconsistent as to which home numeracy activities are related to which mathematical skills. The present study disentangled between various mathematical abilities that were previously masked by the use of composite scores of mathematical achievement. Our aim was to shed light on the specific associations between home numeracy and various mathematical abilities. The relationships between kindergartners' home numeracy activities, their basic number processing and calculation skills were investigated. Participants were 128 kindergartners ( M age = 5.43 years, SD = 0.29, range: 4.88-6.02 years) and their parents. The children completed non-symbolic and symbolic comparison tasks, non-symbolic and symbolic number line estimation tasks, mapping tasks (enumeration and connecting), and two calculation tasks. Their parents completed a home numeracy questionnaire. Results indicated small but significant associations between formal home numeracy activities that involved more explicit teaching efforts (i.e., identifying numerals, counting) and children's enumeration skills. There was no correlation between formal home numeracy activities and non-symbolic number processing. Informal home numeracy activities that involved more implicit teaching attempts , such as "playing games" and "using numbers in daily life," were (weakly) correlated with calculation and symbolic number line estimation, respectively. The present findings suggest that disentangling between various basic number processing and calculation skills in children might unravel specific relations with both formal and informal home numeracy activities. This might explain earlier reported contradictory findings on the association between home numeracy and mathematical abilities.
Calculation of neutron activation of control rods of a nuclear reactor, using MCNP5
International Nuclear Information System (INIS)
Pena V, J.D.
2016-01-01
The control rods of a nuclear reactor are activated by neutron irradiation. The generated activity produces a dose around the rod which is irrelevant inside the reactor, but significant when the rod is withdrawn and placed in a storage pool, because this dose is a potential risk to the surrounding personnel. On the other hand, most of the activation occurs in the stainless steel components of the rod. The Monte Carlo model can reliably determine the activation produced in a stainless steel part exposed to a neutron flux in a reactor and the dose measurement around this part. This thesis presents the Monte Carlo models developed for the activation of the control rods of the TRIGA Mark III reactor of Instituto Nacional de Investigaciones Nucleares (ININ) when only standard fuel was available. Therefore, the validations of the Monte Carlo models are reliable. (Author)
Calculation of Quantitative Structure-Activity Relationship Descriptors of Artemisinin Derivatives
Directory of Open Access Journals (Sweden)
Jambalsuren Bayarmaa
2008-06-01
Full Text Available Quantitative structure-activity relationships are based on the construction of predictive models using a set of known molecules and associated activity value. This accurate methodology, developed with adequate mathematical and computational tools, leads to a faster, cheaper and more comprehensive design of new products, reducing the experimental synthesis and testing on animals. Preparation of the QSAR models of artemisinin derivatives was carried out by the genetic function algorithm (GFA method for 91 molecules. The results show some relationships to the observed antimalarial activities of the artemisinin derivatives. The most statistically signi fi cant regression equation obtained from the fi nal GFA relates to two molecular descriptors.
International Nuclear Information System (INIS)
Khelifi, R.; Idiri, Z.; Bode, P.
2002-01-01
The CITATION code based on neutron diffusion theory was used for flux calculations inside voluminous samples in prompt gamma activation analysis with an isotopic neutron source (Am-Be). The code uses specific parameters related to the energy spectrum source and irradiation system materials (shielding, reflector). The flux distribution (thermal and fast) was calculated in the three-dimensional geometry for the system: air, polyethylene and water cuboidal sample (50x50x50 cm). Thermal flux was calculated in a series of points inside the sample. The results agreed reasonably well with observed values. The maximum thermal flux was observed at a distance of 3.2 cm while CITATION gave 3.7 cm. Beyond a depth of 7.2 cm, the thermal flux to fast flux ratio increases up to twice and allows us to optimise the detection system position in the scope of in-situ PGAA
Arbib, Zouhayr; de Godos Crespo, Ignacio; Corona, Enrique Lara; Rogalla, Frank
2017-06-01
Microalgae culture in high rate algae ponds (HRAP) is an environmentally friendly technology for wastewater treatment. However, for the implementation of these systems, a better understanding of the oxygenation potential and the influence of climate conditions is required. In this work, the rates of oxygen production, consumption, and exchange with the atmosphere were calculated under varying conditions of solar irradiance and dilution rate during six months of operation in a real scale unit. This analysis allowed determining the biological response of these dynamic systems. The rates of oxygen consumption measured were considerably higher than the values calculated based on the organic loading rate. The response to light intensity in terms of oxygen production in the bioreactor was described with one of the models proposed for microalgae culture in dense concentrations. This model is based on the availability of light inside the culture and the specific response of microalgae to this parameter. The specific response to solar radiation intensity showed a reasonable stability in spite of the fluctuations due to meteorological conditions. The methodology developed is a useful tool for optimization and prediction of the performance of these systems.
International Nuclear Information System (INIS)
Spangler, S.E.; Sisolak, J.E.; Henderson, D.L.
1993-01-01
Two calculationally efficient methods have been developed to compute the induced radioactivity due to pulsed/intermittent irradiation histories as encountered in both magnetic and inertial fusion energy devices. The numerical algorithms are based on the linear chain method (Bateman Equations) and employ series reduction and matrix algebra. The first method models the case in which the irradiated materials are present throughout a series of irradiation pulses. The second method treats the case where a fixed amount of radioactive and transmuted material is created during each pulse. Analytical solutions are given for each method for a three nuclide linear chain. Numerical results and comparisons are presented for a select number of linear chains. (orig.)
Calculation of Airborne Radioactivity Hazard from Machining Volume-Activated Materials
International Nuclear Information System (INIS)
E.T. Marshall; S.O. Schwahn
1997-01-01
When evaluating a task involving the machining of volume-activated materials, accelerator health physicists must consider more than the surface contamination levels of the equipment and containment of loose shavings, dust or filings. Machining operations such as sawing, routing, welding, and grinding conducted on volume-activated material may pose a significant airborne radioactivity hazard to the worker. This paper presents a computer spreadsheet notebook that conservatively estimates the airborne radioactivity levels generated during machining operations performed on volume-activated materials. By knowing (1) the size and type of materials, (2) the dose rate at a given distances, and (3) limited process knowledge, the Derived Air Concentration (DAC) fraction can be estimated. This tool is flexible, taking into consideration that the process knowledge available for the different materials varies. It addresses the two most common geometries: thick plane and circular cylinder. Once the DAC fraction has been estimated, controls can be implemented to mitigate the hazard to the worker
Calculation of airborne radioactivity hazard from machining volume-activated materials
International Nuclear Information System (INIS)
Marshall, E.T.; Schwahn, S.O.
1996-10-01
When evaluating a task involving the machining of volume-activated materials, accelerator health physicists must consider more than the surface contamination levels of the equipment and containment of loose shavings, dust or filings. Machining operations such as sawing, routing, welding, and grinding conducted on volume-activated material may pose a significant airborne radioactivity hazard to the worker. This paper presents a computer spreadsheet notebook that conservatively estimates the airborne radioactivity levels generated during machining operations performed on volume-activated materials. By knowing (1) the size and type of materials, (2) the dose rate at a given distances, and (3) limited process knowledge, the Derived Air Concentration (DAC) fraction can be estimated. This tool is flexible, taking into consideration that the process knowledge available for the different materials varies. It addresses the two most common geometries: thick plane and circular cylinder. Once the DAC fraction has been estimated, controls can be implemented to mitigate the hazard to the worker
Energy Technology Data Exchange (ETDEWEB)
Konheiser, Joerg [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Reactor Safety; Ferrari, A. [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Inst. of Radiation Physics; Magin, A. [Karlsruher Institut fuer Technologie (KIT), Karlsruhe (Germany); Naumann, B. [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Dept. of Radiation Protection and Safety; Mueller, S.E.
2017-06-01
The neutron source terms for a proton beam hitting an {sup 18}O-enriched water target were calculated with the radiation transport programs MCNP6 and FLUKA and were compared to source terms for exclusive {sup 18}O(p,n){sup 18}F production. To validate the radiation fields obtained in the simulations, an experimental program has been started using activation samples originally used in reactor dosimetry.
International Nuclear Information System (INIS)
Yavshitz, S.G.; Rubchenya, V.A.; Rimski-Korsakov, A.A.
1993-01-01
The authors demonstrate the possibility of an approach to evaluate the radioactive inventory - induced activity of structural materials and surface contamination of reactor components, that will fit well into ORIGEN code structure and could be used on a modest PC directly on the decommissioning site. This approach would also require only one well tested set of pre-calculated and adjusted by experiment cross-section libraries (averaged by typical neutron spectra outside the reactor core). 15 refs, 1 fig
International Nuclear Information System (INIS)
Rao, S.I.; Dimiduk, D.M.; Parthasarathy, T.A.; El-Awady, J.; Woodward, C.; Uchic, M.D.
2011-01-01
The nudged elastic band (NEB) method is used to evaluate activation energies for dislocation intersection cross-slip in face-centered cubic (fcc) nickel and copper, to extend our prior work which used an approximate method. In this work we also extend the study by including Hirth locks (HL) in addition to Lomer-Cottrell locks and glide locks (GL). Using atomistic (molecular statics) simulations with embedded atom potentials we evaluated the activation barrier for a dislocation to transform from fully residing on the glide plane to fully residing on the cross-slip plane when intersecting a 120 o forest dislocation in both Ni and Cu. The initial separation between the screw and the intersecting dislocation on the (1 1 1) glide plane is varied to find a minimum in the activation energy. The NEB method gives energies that are ∼10% lower than those reported in our prior work. It is estimated that the activation energies for cross-slip from the fully glide plane state to the partially cross-slipped state at the 120 o intersection forming GL in Ni and Cu are ∼0.47 and ∼0.65 eV, respectively, and from the fully cross-slip plane state to the partially cross-slipped state forming LC are ∼0.68 and ∼0.67 eV. The activation energies for cross-slip from the fully glide plane state to the partially cross-slipped state at the 120 o intersection forming HL in Ni and Cu are estimated to be ∼0.09 and ∼0.31 eV, respectively. These values are a factor of 3-20 lower than the activation energy for bulk cross-slip in Ni and, a factor of 2-6 lower than the activation energy for cross-slip in Cu estimated by Friedel-Escaig analysis. These results suggest that cross-slip should nucleate preferentially at selected screw dislocation intersections in fcc materials and the activation energies for such mechanisms are also a function of stacking fault energy.
DEFF Research Database (Denmark)
Sloth, Peter
1993-01-01
The grand canonical ensemble has been used to study the evaluation of single ion activity coefficients in homogeneous ionic fluids. In this work, the Coulombic interactions are truncated according to the minimum image approximation, and the ions are assumed to be placed in a structureless......, homogeneous dielectric continuum. Grand canonical ensemble Monte Carlo calculation results for two primitive model electrolyte solutions are presented. Also, a formula involving the second moments of the total correlation functions is derived from fluctuation theory, which applies for the derivatives...... of the individual ionic activity coefficients with respect to the total ionic concentration. This formula has previously been proposed on the basis of somewhat different considerations....
Notes on LCW Activation Calculation for Neutron Imaging Operations in the North Cave of Building 194
Energy Technology Data Exchange (ETDEWEB)
Anderson, S. G. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2017-09-20
This note estimates the amount of activation that could be produced in the Facilities-provided Low Conductivity Water (LCW) that is proposed to be used for cooling of electromagnets and beam stops in the Neutron Imaging (NI) accelerator project in the North Cave of Building 194.
DEFF Research Database (Denmark)
Blaaberg, Søren; Öhman, Filip; Mørk, Jesper
2008-01-01
We present a theoretical method for obtaining small-signal responses in a spatially resolved active semiconductor waveguide including finite end-facet reflectivities and amplified spontaneous emission. RF-modulation responses and output noise spectra of an SOA are shown....
Estimation of induced activity in super conducting cyclotron at VECC: Monte Carlo calculations
International Nuclear Information System (INIS)
Chatterjee, S.; Bandyopadhyay, T.
2011-01-01
Super Conducting Cyclotron (K500) at Variable Energy Cyclotron Centre, Kolkata (VECC) is at an advanced stage of commissioning and has successfully delivered many internal beams (light to heavy particles) up to the extraction radius. One of the external beam lines has already been completed and commissioned. The SCC along with the other subsystems is getting ready to deliver beam for experiments. Beam loss of during beam tuning and also during a steady beam delivery to the different experimental facilities due to many operational factors and requirements. Extraction of beam from the machine to the beam line is also a major player for the loss of beam. The interaction of the lost beam of accelerated charge particles with the machine parts will undergo different nuclear reaction and induced activity will be produced at the different parts of the machine. Moreover secondary neutrons produced having energy maximum limiting to the beam energy will also produce radioactivity in the different parts of the machine as well it will also induce radioactivity on the radiation shield constructed around the accelerator. Radio-activation of different parts of an accelerator, radiation shield walls around the machine and materials available in the room poses a radiation hazard inside the machine vault and experimental caves especially during maintenance of the machine. During the shutdown and maintenance period of the machine occupational workers will be exposed to these induced activity produced during operation of the machine. An effort was made to estimate these residual activity and dose for 80 MeV proton bombarded on Stainless Steel thereon activity produced on different materials like Cu, Al, Concrete and SS of different thickness. Cu, Al, SS are among many other materials which are widely used for fabrication of any accelerator. A simulation of the scenario was created using a Monte Carlo approach using FLUKA 2006.3b-general purpose multi particle transport code. Estimation
Shielding and activation calculations around the reactor core for the MYRRHA ADS design
Ferrari, Anna; Mueller, Stefan; Konheiser, J.; Castelliti, D.; Sarotto, M.; Stankovskiy, A.
2017-09-01
In the frame of the FP7 European project MAXSIMA, an extensive simulation study has been done to assess the main shielding problems in view of the construction of the MYRRHA accelerator-driven system at SCK·CEN in Mol (Belgium). An innovative method based on the combined use of the two state-of-the-art Monte Carlo codes MCNPX and FLUKA has been used, with the goal to characterize complex, realistic neutron fields around the core barrel, to be used as source terms in detailed analyses of the radiation fields due to the system in operation, and of the coupled residual radiation. The main results of the shielding analysis are presented, as well as the construction of an activation database of all the key structural materials. The results evidenced a powerful way to analyse the shielding and activation problems, with direct and clear implications on the design solutions.
Improvement of decay and cross-section data libraries for activation calculations
International Nuclear Information System (INIS)
Attaya, H.
1993-01-01
A new decay data library has been completed. The new library contains up-to-date decay information (half-lives, branching ratios, decay energies, γ's energies and intensities). Activation responses such as the air and water biological hazard potentials, the waste disposal rating, and the biological dose are also included in this library. Recently developed cross-section libraries have been acquired to be used together with the decay data library
Neutron Flux and Activation Calculations for a High Current Deuteron Accelerator
Coniglio, Angela; Sandri, Sandro
2005-01-01
Neutron analysis of the first Neutral Beam (NB) for the International Thermonuclear Experimental Reactor (ITER) was performed to provide the basis for the study of the following main aspects: personnel safety during normal operation and maintenance, radiation shielding design, transportability of the NB components in the European countries. The first ITER NB is a medium energy light particle accelerator. In the scenario considered for the calculation the accelerated particles are negative deuterium ions with maximum energy of 1 MeV. The average beam current is 13.3 A. To assess neutron transport in the ITER NB structure a mathematical model of the components geometry was implemented into MCNP computer code (MCNP version 4c2. "Monte Carlo N-Particle Transport Code System." RSICC Computer Code Collection. June 2001). The neutron source definition was outlined considering both D-D and D-T neutron production. FISPACT code (R.A. Forrest, FISPACT-2003. EURATOM/UKAEA Fusion, December 2002) was used to assess neutron...
Structural activation calculations due to proton beam loss in the APT accelerator design
International Nuclear Information System (INIS)
Lee, S. K.; Beard, C. A.; Wilson, W. B.; Daemen, L. L.; Liska, D. J.; Waters, L. S.; Adams, M. L.
1995-01-01
For the new, high-power accelerators currently being designed, the amount of activation of the accelerator structure has become an important issue. To quantify this activation, a methodology was utilized that coupled transport and depletion codes to obtain dose rate estimates at several locations near the accelerator. This research focused on the 20 and 100 MeV sections of the Bridge-Coupled Drift Tube Linear Accelerator. The peak dose rate was found to be approximately 6 mR/hr in the 100 MeV section near the quadrupoles at a 25-cm radius for an assumed beam loss of 1 nA/m. It was determined that the activation was dominated by the proton interactions and subsequent spallation product generation, as opposed to the presence of the generated neutrons. The worst contributors were the spallation products created by proton bombardment of iron, and the worst component was the beam pipe, which consists mostly of iron. No definitive conclusions about the feasibility of hands-on maintenance can be determined, as the design is still not finalized
Structural activation calculations due to proton beam loss in the APT accelerator design
International Nuclear Information System (INIS)
Lee, S.K.; Beard, C.A.; Wilson, W.B.; Daemen, L.L.; Liska, D.J.; Waters, L.S.; Adams, M.L.
1994-01-01
For the new, high-power accelerators currently being designed, the amount of activation of the accelerator structure has become an important issue. To quantify this activation, a methodology was utilized that coupled transport and depletion codes to obtain dose rate estimates at several locations near the accelerator. This research focused on the 20 and 100 MeV sections of the Bridge-Coupled Drift Tube Linear Accelerator. The peak dose rate was found to be approximately 6 mR/hr in the 100 MeV section near the quadrupoles at a 25-cm radius for an assumed beam loss of 1 nA/m. It was determined that the activation was dominated by the proton interactions and subsequent spallation product generation, as opposed to the presence of the generated neutrons. The worst contributors were the spallation products created by proton bombardment of iron, and the worst component was the beam pipe, which consists mostly of iron. No definitive conclusions about the feasibility of hands-on maintenance can be determined, as the design is still not finalized
Energy Technology Data Exchange (ETDEWEB)
Tarr, Lucas; Longcope, Dana; Millhouse, Margaret [Department of Physics, Montana State University, Bozeman, MT 59717 (United States)
2013-06-10
It is well known that photospheric flux emergence is an important process for stressing coronal fields and storing magnetic free energy, which may then be released during a flare. The Helioseismic and Magnetic Imager (HMI) on board the Solar Dynamics Observatory (SDO) captured the entire emergence of NOAA AR 11158. This region emerged as two distinct bipoles, possibly connected underneath the photosphere, yet characterized by different photospheric field evolutions and fluxes. The combined active region complex produced 15 GOES C-class, two M-class, and the X2.2 Valentine's Day Flare during the four days after initial emergence on 2011 February 12. The M and X class flares are of particular interest because they are nonhomologous, involving different subregions of the active region. We use a Magnetic Charge Topology together with the Minimum Current Corona model of the coronal field to model field evolution of the complex. Combining this with observations of flare ribbons in the 1600 A channel of the Atmospheric Imaging Assembly on board SDO, we propose a minimization algorithm for estimating the amount of reconnected flux and resulting drop in magnetic free energy during a flare. For the M6.6, M2.2, and X2.2 flares, we find a flux exchange of 4.2 Multiplication-Sign 10{sup 20} Mx, 2.0 Multiplication-Sign 10{sup 20} Mx, and 21.0 Multiplication-Sign 10{sup 20} Mx, respectively, resulting in free energy drops of 3.89 Multiplication-Sign 10{sup 30} erg, 2.62 Multiplication-Sign 10{sup 30} erg, and 1.68 Multiplication-Sign 10{sup 32} erg.
Calculation and evaluation of the activation cross sections for 187Re(n,2n)186m,gRe reactions
International Nuclear Information System (INIS)
Huang Xiaolong; Lu Hanlin; Zhou Chunmei
1998-01-01
The activation cross sections for 187 Re(n,2n) 186m,g Re reactions are calculated using UNF code. The calculations are in good agreement with the re-evaluated measured data. Finally the excitation function for 187 Re(n,2n) 186m,g Re reactions are evaluated and recommended based on present calculations and evaluated decay data
Energy Technology Data Exchange (ETDEWEB)
Zarubin, Dmitri P., E-mail: dmitri.zarubin@mtu-net.ru [Department of Physical and Collod Chemistry, Moscow State University of Technology and Management, 73 Zemlyanoi Val, Moscow 109803 (Russian Federation)
2011-08-15
Highlights: > Problem of ionic activity coefficients, determined by potentiometry, is reconsidered. > They are found to be functions of mean activity coefficients and transport numbers of ions. > The finding is verified by calculations and comparing the results with reported data. > Calculations are performed for systems with single electrolytes and binary mixtures. - Abstract: Potentiometric measurements on cells with liquid junctions are sometimes used for calculations of single-ion activity coefficients in electrolyte solutions, the incidence of this being increased recently. As surmised by Guggenheim in the 1930s, such coefficients (of ions i), {gamma}{sub i}, are actually complicated functions of mean ionic activity coefficients, {gamma}{sub {+-}}, and transport numbers of ions, t{sub i}. In the present paper specific functions {gamma}{sub i}({gamma}{sub {+-}}, t{sub i}) are derived for a number of cell types with an arbitrary mixture of strong electrolytes in a one-component solvent in the liquid-junction system. The cell types include cells with (i) identical electrodes, (ii) dissimilar electrodes reversible to the same ions, (iii) dissimilar electrodes reversible to ions of opposite charge signs, (iv) dissimilar electrodes reversible to different ions of the same charge sign, and (v) identical reference electrodes and an ion-selective membrane permeable to ions of only one type. Pairs of functions for oppositely charged ions are found to be consistent with the mean ionic activity coefficients as would be expected for pairs of the proper {gamma}{sub i} quantities by definition of {gamma}{sub {+-}}. The functions are tested numerically on some of the reported {gamma}{sub i} datasets that are the more tractable. A generally good agreement is found with data reported for cells with single electrolytes HCl and KCl in solutions, and with binary mixtures in the liquid-junction systems of KCl from the reference solutions and NaCl and HCl from the test solutions. It
International Nuclear Information System (INIS)
Fields, D.E.; Emerson, C.J.
1984-08-01
The US Nuclear Regulatory Commission is currently considering revision of rule 10 CFR Part 20, which covers disposal of solid wastes containing minimal radioactivity. In support of these revised rules, we have evaluated the consequences of disposing of four waste streams at four types of disposal areas located in three different geographic regions. Consequences are expressed in terms of human exposures and associated health effects. Each geographic region has its own climate and geology. Example waste streams, waste disposal methods, and geographic regions chosen for this study are clearly specified. Monetary consequences of minimal activity waste disposal are briefly discussed. The PRESTO methodology was used to evaluate radionuclide transport and health effects. This methodology was developed to assess radiological impacts to a static local population for a 1000-year period following disposal. Pathways and processes of transit from the trench to exposed populations included the following considerations: groundwater transport, overland flow, erosion, surface water dilution, resuspension, atmospheric transport, deposition, inhalation, and ingestion of contaminated beef, milk, crops, and water. 12 references, 2 figures, 8 tables
PEEM microscopy and DFT calculations of catalytically active platinum surfaces and interfaces
International Nuclear Information System (INIS)
Spiel, C.
2012-01-01
The aim of this thesis was to investigate the properties of catalytically active platinum surfaces and interfaces both with experimental and theoretical methods. Using experimental methods, catalytic CO oxidation on individual grains of a polycrystalline platinum foil was studied in situ under high vacuum (HV) conditions. A polycrystalline platinum foil consists of individual µm-sized crystal grains that are mainly [100]-, [110]- and [111]-oriented and differ significantly in their catalytic activity. In order to elucidate the differences existing between the reactivity of the individual grains, a combination of photoemission electron microscopy (PEEM) and quadrupole mass spectrometry (QMS) was used in this work. The working principle of PEEM is based on the photoelectric effect where illumination of the sample with (UV-)light causes emission of photoelectrons. The emitted photoelectrons are used to visualize the sample surface (with typical resolution in the low micrometer range). The PEEM image contrast originates from differences in the local work function that may arise due to different crystallographic orientations and/or changes in the adsorbate coverage. With a combination of PEEM and QMS, it was possible to study the kinetics of catalytic CO oxidation on polycrystalline platinum foil both in a global and a laterally-resolved way simultaneously. If catalytic CO oxidation on surfaces of platinum is followed at constant temperature and oxygen partial pressure under cyclic variation of the CO pressure, a hysteresis in the CO2 production rate is observed in the bistability region with two noticeable kinetic transitions (called tA and tB) taking place at different CO pressures when the catalyst surface switches back-and-forth between two steady states of high and low reactivity while the Pt-surface is, correspondingly, either oxygen- or CO-covered. In the bistability region between τ A and τ B , the system stays (at the same values of the external parameters p
DEFF Research Database (Denmark)
Blaaberg, Søren; Mørk, Jesper
2009-01-01
We present a theoretical method for calculating small-signal modulation responses and noise spectra of active Fabry-Perot semiconductor waveguides with external light injection. Small-signal responses due to either a modulation of the pump current or due to an optical amplitude or phase modulatio...... amplifiers and an injection-locked laser. We also demonstrate the applicability of the method to analyze slow and fast light effects in semiconductor waveguides. Finite reflectivities of the facets are found to influence the phase changes of the injected microwave-modulated light....
International Nuclear Information System (INIS)
Yamauchi, Michinori; Sato, Satoshi; Nishitani, Takeo; Konno, Chikara; Hori, Jun-ichi; Kawasaki, Hiromitsu
2007-09-01
The ACT-XN is a revised version of the ACT4 code, which was developed in the Japan Atomic Energy Research Institute (JAERI) to calculate the transmutation, induced activity, decay heat, delayed gamma-ray source etc. for fusion devices. The ACT4 code cannot deal with the sequential reactions of charged particles generated by primary neutron reactions. In the design of present experimental reactors, the activation due to sequential reactions may not be of great concern as it is usually buried under the activity by primary neutron reactions. However, low activation material is one of the important factors for constructing high power fusion reactors in future, and unexpected activation may be produced through sequential reactions. Therefore, in the present work, the ACT4 code was newly supplemented with the calculation functions for the sequential reactions and renamed the ACT-XN. The ACT-XN code is equipped with functions to calculate effective cross sections for sequential reactions and input them in transmutation matrix. The FISPACT data were adopted for (x,n) reaction cross sections, charged particles emission spectra and stopping powers. The nuclear reaction chain data library were revised to cope with the (x,n) reactions. The charged particles are specified as p, d, t, 3 He(h) and α. The code was applied to the analysis of FNS experiment for LiF and Demo-reactor design with FLiBe, and confirmed that it reproduce the experimental values within 15-30% discrepancies. In addition, a notice was presented that the dose rate due to sequential reaction cannot always be neglected after a certain period cooling for some of the low activation material. (author)
Ona-Ruales, Jorge Oswaldo; Ruiz-Morales, Yosadara
2017-06-01
Annellation Theory and ZINDO/S semiempirical calculations have been used for the calculation of the locations of maximum absorbance (LMA) of the Ultraviolet-Visible (UV-Vis) of 31 C_{34}H_{16} PAHs (molecular mass 424 Da) with unknown protocols of synthesis. The presence of benzo[a]pyrene bay-like regions and dibenzo[a,l]pyrene fjord-like regions in several of the structures that could be linked to an enhancement of the biological behavior and carcinogenic activity stresses the importance of C_{34}H_{16} PAHs in fields like molecular biology and cancer research. In addition, the occurrence of large PAHs in oil asphaltenes exemplifies the importance of these calculations for the characterization of complex systems. The C_{34}H_{16} PAH group is the largest molecular mass group of organic compounds analyzed so far following the Annellation Theory and ZINDO/S methodology. Future analysis using the same approach will provide evidence regarding the LMA of other high molecular mass PAHs.
International Nuclear Information System (INIS)
Ruehm, Werner; Huber, Thomas; Nolte, Eckehart; Kato, Kazuo; Imanaka, Tetsuji; Egbert, Stephen D.
2005-01-01
Trace elements such as Li, B, Sm, and Gd can, despite their low elemental concentration in mineral materials, influence thermal neutron activation in Hiroshima and Nagasaki samples, due to their high thermal neutron absorption cross sections. This was demonstrated for a granite core, where the addition of those trace elements to the elemental composition of granite reduces the production of 152 Eu by some 25% at a depth of 25 cm from the surface. If typical concentrations of those trace elements are added to DS02 reference soil, however, the production of 152 Eu one meter above ground is not changed significantly, because of the high water content of the soil. This indicates that DS02 soil represents a reasonable reference material for the air-over-ground transport calculations. It must be kept in mind, however, that the local environment of any sample investigated for thermal neutron activation might be characterized by other elemental compositions. In particular, trace element and hydrogen concentrations could be considerably different from those used for DS02 reference soil. As an example it was demonstrated that in a granite gravestone thermal neutron activation of 36 Cl close to the surface might be, in the worst case, reduced by some 30%, due to increased local granite concentration in this type of environment. Beside other parameters such as, for example, individual sample geometry, the variability of trace elements in soil might be one reason for the variability that is observed in the individual thermal neutron activation measurements (Gold 1995). It is necessary, therefore, to carefully model the exposure geometry of the exposed material, its chemical composition, and the surrounding interface materials in order to obtain the best possible agreement in comparisons between calculated and measured data for thermal neutrons. (author)
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.
Energy Technology Data Exchange (ETDEWEB)
Jacquet, X.; Casoli, P.; Authier, N.; Rousseau, G. [CEA, Centre de Valduc, 21120 Is-sur-Tille (France); Barsu, C. [Pl. de la fontaine, 25410 Corcelles-Ferrieres (France)
2011-07-01
Caliban is a cylindrical metallic core reactor mainly composed of uranium 235. It is operated by the Criticality and Neutron Science Research Laboratory located at the French Atomic Energy Commission research center in Valduc. As with other fast burst reactors, Caliban is used extensively for determining the responses of electronic parts or other objects and materials to neutron-induced displacements. Therefore, Caliban's irradiation characteristics, and especially its central cavity neutron spectrum, have to be very accurately evaluated. The foil activation method has been used in the past by the Criticality and Neutron Science Research Laboratory to evaluate the neutron spectrum of the different facilities it operated, and in particular to characterize the Caliban cavity spectrum. In order to strengthen and to improve our knowledge of the Caliban cavity neutron spectrum and to reduce the uncertainties associated with the available evaluations, new measurements have been performed on the reactor and interpreted by the foil activation method. A sensor set has been selected to sample adequately the studied spectrum. Experimental measured reaction rates have been compared to the results from UMG spectrum unfolding software and to values obtained with the activation code Fispact. Experimental and simulation results are overall in good agreement, although gaps exist for some sensors. UMG software has also been used to rebuild the Caliban cavity neutron spectrum from activation measurements. For this purpose, a default spectrum is needed, and one has been calculated with the Monte-Carlo transport code Tripoli 4 using the benchmarked Caliban description. (authors)
International Nuclear Information System (INIS)
Latkowski, J.F.; Sanz, J.; Vujic, J.L.
1996-01-01
Inertial fusion energy (IFE) and magnetic fusion energy (MFE) power plants will probably operate in a pulsed mode. The two different schemes, however, will have quite different time periods. Typical repetition rates for IFE power plants will be 1-5 Hz. MFE power plants will ramp up in current for about 1 hour, shut down for several minutes, and repeat the process. Traditionally, activation calculations for IFE and MFE power plants have assumed continuous operation and used either the ''steady state'' (SS) or ''equivalent steady state'' (ESS) approximations. It has been suggested recently that the SS and ESS methods may not yield accurate results for all radionuclides of interest. The present work expands that of Sisolak, et al. by applying their formulae to conditions which might be experienced in typical IFE and MFE power plants. In addition, complicated, multi-step reaction/decay chains are analyzed using an upgraded version of the ACAB radionuclide generation/depletion code. Our results indicate that the SS method is suitable for application to MFE power plant conditions. We also find that the ESS method generates acceptable results for radionuclides with half-lives more than a factor of three greater than the time between pulses. For components that are subject to 0.05 Hz (or more frequent) irradiation (such as coolant), use of the ESS method is recommended. For components or materials that are subject to less frequent irradiation (such as high-Z target materials), pulsed irradiation calculations should be used
Infantino, Angelo; Marengo, Mario; Baschetti, Serafina; Cicoria, Gianfranco; Longo Vaschetto, Vittorio; Lucconi, Giulia; Massucci, Piera; Vichi, Sara; Zagni, Federico; Mostacci, Domiziano
2015-11-01
Biomedical cyclotrons for production of Positron Emission Tomography (PET) radionuclides and radiotherapy with hadrons or ions are widely diffused and established in hospitals as well as in industrial facilities and research sites. Guidelines for site planning and installation, as well as for radiation protection assessment, are given in a number of international documents; however, these well-established guides typically offer analytic methods of calculation of both shielding and materials activation, in approximate or idealized geometry set up. The availability of Monte Carlo codes with accurate and up-to-date libraries for transport and interactions of neutrons and charged particles at energies below 250 MeV, together with the continuously increasing power of nowadays computers, makes systematic use of simulations with realistic geometries possible, yielding equipment and site specific evaluation of the source terms, shielding requirements and all quantities relevant to radiation protection. In this work, the well-known Monte Carlo code FLUKA was used to simulate two representative models of cyclotron for PET radionuclides production, including their targetry; and one type of proton therapy cyclotron including the energy selection system. Simulations yield estimates of various quantities of radiological interest, including the effective dose distribution around the equipment, the effective number of neutron produced per incident proton and the activation of target materials, the structure of the cyclotron, the energy degrader, the vault walls and the soil. The model was validated against experimental measurements and comparison with well-established reference data. Neutron ambient dose equivalent H*(10) was measured around a GE PETtrace cyclotron: an average ratio between experimental measurement and simulations of 0.99±0.07 was found. Saturation yield of 18F, produced by the well-known 18O(p,n)18F reaction, was calculated and compared with the IAEA recommended
Liang, Peipeng; Jia, Xiuqin; Taatgen, Niels A; Borst, Jelmer P; Li, Kuncheng
2016-01-01
Numerical inductive reasoning refers to the process of identifying and extrapolating the rule involved in numeric materials. It is associated with calculation, and shares the common activation of the fronto-parietal regions with calculation, which suggests that numerical inductive reasoning may
Layfield, Joshua P; Hammes-Schiffer, Sharon
2013-01-16
The vibrational Stark effect provides insight into the roles of hydrogen bonding, electrostatics, and conformational motions in enzyme catalysis. In a recent application of this approach to the enzyme ketosteroid isomerase (KSI), thiocyanate probes were introduced in site-specific positions throughout the active site. This paper implements a quantum mechanical/molecular mechanical (QM/MM) approach for calculating the vibrational shifts of nitrile (CN) probes in proteins. This methodology is shown to reproduce the experimentally measured vibrational shifts upon binding of the intermediate analogue equilinen to KSI for two different nitrile probe positions. Analysis of the molecular dynamics simulations provides atomistic insight into the roles that key residues play in determining the electrostatic environment and hydrogen-bonding interactions experienced by the nitrile probe. For the M116C-CN probe, equilinen binding reorients an active-site water molecule that is directly hydrogen-bonded to the nitrile probe, resulting in a more linear C≡N--H angle and increasing the CN frequency upon binding. For the F86C-CN probe, equilinen binding orients the Asp103 residue, decreasing the hydrogen-bonding distance between the Asp103 backbone and the nitrile probe and slightly increasing the CN frequency. This QM/MM methodology is applicable to a wide range of biological systems and has the potential to assist in the elucidation of the fundamental principles underlying enzyme catalysis.
Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus
2016-02-15
The restricted active-space (RAS) approach can accurately simulate metal L-edge X-ray absorption spectra of first-row transition metal complexes without the use of any fitting parameters. These characteristics provide a unique capability to identify unknown chemical species and to analyze their electronic structure. To find the best balance between cost and accuracy, the sensitivity of the simulated spectra with respect to the method variables has been tested for two models, [FeCl6 ](3-) and [Fe(CN)6 ](3-) . For these systems, the reference calculations give deviations, when compared with experiment, of ≤1 eV in peak positions, ≤30% for the relative intensity of major peaks, and ≤50% for minor peaks. When compared with these deviations, the simulated spectra are sensitive to the number of final states, the inclusion of dynamical correlation, and the ionization potential electron affinity shift, in addition to the selection of the active space. The spectra are less sensitive to the quality of the basis set and even a double-ζ basis gives reasonable results. The inclusion of dynamical correlation through second-order perturbation theory can be done efficiently using the state-specific formalism without correlating the core orbitals. Although these observations are not directly transferable to other systems, they can, together with a cost analysis, aid in the design of RAS models and help to extend the use of this powerful approach to a wider range of transition metal systems. © 2015 Wiley Periodicals, Inc.
Nieckarz, Zenon; Kułak, Andrzej; Zięba, Stanisław; Kubicki, Marek; Michnowski, Stanisław; Barański, Piotr
2009-02-01
This work presents the results of a comparison between the global storm activity rate IRS and electric field intensity E0 Z. The permanent analysis of the IRS may become an important tool for testing Global Electric Circuit models. IRS is determined by a new method that uses the background component of the first 7 Schumann resonances (SR). The rate calculations are based on ELF observations carried out in 2005 and 2006 in the observatory station "Hylaty" of the Jagiellonian University in the Eastern Carpathians (Kułak, A., Zięba, S., Micek, S., Nieckarz, Z., 2003. Solar variations in extremely low frequency propagation parameters: I. A two-dimensional telegraph equation (TDTE) model of ELF propagation and fundamental parameters of Schumann resonances, J. Geophys. Res., 108, 1270, doi:10.1029/2002JA009304). Diurnal runs of the IRS rate were compared with diurnal runs of E0 Z amplitudes registered at the Earth's surface in the Geophysical Observatory of the Polish Academy of Sciences in Świder (Kubicki, M., 2005. Results of Atmospheric Electricity and Meteorological Observations, S. Kalinowski Geophysical Observatory at Świder 2004, Pub. Inst. Geophysics Polish Academy of Sciences, D-68 (383), Warszawa.). The days with the highest values of the correlation coefficient ( R) between amplitudes of both observed parameters characterizing atmosphere electric activity are shown. The seasonal changes of R, IRS and E0 Z are also presented.
International Nuclear Information System (INIS)
Kelmers, A.D.; Clark, R.J.; Cutshall, N.H.; Johnson, J.S.; Kessler, J.H.
1983-01-01
An experimentally oriented program has been initiated to support the NRC analysis and licensing activities related to high-level nuclear waste repositories. The program will allow the NRC to independently confirm key geochemical values used in the site performance assessments submitted by the DOE candidate repository site projects. Key radionuclide retardation factor values, particularly radionuclide solubility and sorption values under site specific geochemical conditions, are being confirmed. The initial efforts are being directed toward basalt rock/groundwater systems relevant to the BWIP candidate site in the Pasco Basin. Future work will consider tuff (NNWSI candidate site in Yucca Mountain) and salt (unspecified ONWI bedded or domal salt sites) rock/groundwater systems. Initial experimental results with technetium have confirmed the BWIP values for basalt/groundwater systems under oxic redox conditions: high solubility and no sorption. Under reducing redox conditions, however, the experimental work did not confirm the proposed technetium values recommended by BWIP. In the presence of hydrazine to establish reducing conditions, an apparent solubility limit for technetium of about 5E-7 mol/L was encountered; BWIP recommended calculated values of 1E-12 or greater than or equal to 1E-14 mol/L. Experimental evidence concerning sorption of reduced technetium species is incomplete at this time. Equilibrium speciation and saturation indices were calculated for well water data sets from BWIP using the computer code PHREEQUE. Oversaturation was indicated for hematite and quartz in all data sets. Near surface samples were undersaturated with respect to calcite, but most deep samples were oversaturated with respect to calcite and other carbonate minerals
Liang, Peipeng; Jia, Xiuqin; Taatgen, Niels A; Borst, Jelmer P; Li, Kuncheng
2016-05-19
Numerical inductive reasoning refers to the process of identifying and extrapolating the rule involved in numeric materials. It is associated with calculation, and shares the common activation of the fronto-parietal regions with calculation, which suggests that numerical inductive reasoning may correspond to a general calculation process. However, compared with calculation, rule identification is critical and unique to reasoning. Previous studies have established the central role of the fronto-parietal network for relational integration during rule identification in numerical inductive reasoning. The current question of interest is whether numerical inductive reasoning exclusively corresponds to calculation or operates beyond calculation, and whether it is possible to distinguish between them based on the activity pattern in the fronto-parietal network. To directly address this issue, three types of problems were created: numerical inductive reasoning, calculation, and perceptual judgment. Our results showed that the fronto-parietal network was more active in numerical inductive reasoning which requires more exchanges between intermediate representations and long-term declarative knowledge during rule identification. These results survived even after controlling for the covariates of response time and error rate. A computational cognitive model was developed using the cognitive architecture ACT-R to account for the behavioral results and brain activity in the fronto-parietal network.
Shohayeb, Shahera M.; Mohamed, Rania G.; Moustafa, H.; El-Medani, Samir M.
2016-09-01
Thermal reaction of [Ru3(CO)12] with 2-picolinic acid (Hpic) in the absence and presence of a secondary ligand (pyridine, Py, bipyridine, Bipy, or thiourea, Tu) was investigated. Four complexes with molecular formulae: [Ru(CO)3(Hpic)], 1, [Ru2(CO)5(Hpic)(Py)], 2, [Ru2(CO)5(Hpic)(Tu)], 3 and [Ru2(CO)4(Hpic)(Bipy)], 4, were isolated. All complexes were characterized based on elemental analyses, IR, 1H NMR, magnetic studies, mass spectrometry and thermal analysis. The ligand and its complexes have been screened for antibacterial activities. Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligands. The optimized geometry parameters of the complexes were evaluated using B3LYP method and LANL2DZ basis set. The extent of natural charge population (core, valence and rydberg), exact electronic configuration, total Lewis and total non-Lewis are estimated and discussed in terms of natural bond orbitals (NBO) analysis.
Maurer, Manuela; de Beer, Stephanie B A; Oostenbrink, Chris
2016-04-15
The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high structural similarity (all have the sequence KXK), but their experimentally-determined binding free energies differ remarkably. Thermodynamic cycles were constructed for the ligands, and simulations conducted in the bound and (freely solvated) unbound states. In the unbound state, it was observed that the difference in conformational freedom between alanine and glycine leads to a surprisingly slow convergence, despite their chemical similarity. This could be overcome by increasing the softness parameter during alchemical transformations. Discrepancies remained in the bound state however, when comparing independent simulations of the three ligands. These difficulties could be traced to a slow relaxation of the water network within the active site. Fluctuations in the number of water molecules residing in the binding cavity occur mostly on a timescale larger than the simulation time along the alchemical path. After extensive simulations, relative binding free energies that were converged to within thermal noise could be obtained, which agree well with available experimental data.
International Nuclear Information System (INIS)
Choukri, A.; Hakam, O.-K.
2010-01-01
). The calculated effective dose in studied houses varies between 0.55 and 2.39 mSv/year with an average value of about 1.41 mSv/year. In enclosed areas it varies between 0.38 and 11.9mSv/year Conclusions The measurements performed in 9 dwellings and 7 enclosed work areas in different regions of Morocco show that: The obtained values of volumic activities of radon in dwellings and in enclosed work areas and the calculated effective dose are comparable to those obtained in the other regions in the word and they are below the action level recommended by the ICRP (3 to 10 mSv/year corresponding to volumic activities 200-600 Bq/m3 for houses and 500-1500 Bq/m3 for workplaces) The relatively higher volumic activities of 222 Rn in Youssoufia and khouribga towns are obtained because Youssoufia and khouribga are situated in regions rich in phosphate deposits. 12 The volumic activity of radon increases with depth, this is most probably due to decreased ventilation. This is the case of the geophysical observatory of Berchid where the reached high value of above 1884 Bq/m3 don't present any risk for workers health because they spend only a few minutes by day in cave to control and reregister data. A maximal value of radon volumic activity was measured in winter and a minimal value of this activity was measured in summer. This difference results especially from an important aeration in summer. The use of air conditioners in summer and the possible natural ventilation in winter help to keep concentration levels of indoor radon low. The measured volumic activities of radon depend on some parameters such type of construction, the height of building and the depth of the underground. The radon concentration levels found in this study are below the action level recommended by the ICRP. To protect human health, efforts are always necessary to reach low effective dose for the public as it was recommended by ICPR and HWO
International Nuclear Information System (INIS)
Fu, C.Y.; Gabriel, T.A.
1997-01-01
The 1996 version of HETC has a pre-equilibrium reaction model to bridge the gap between the existing intranuclear-cascade and evaporation models. This code was used to calculate proton-induced activations, to calculate neutron fluxes for neutron energies above 19.6 MeV, and to write the neutron source for lower energies to be transported further by MORSE. For MORSE, the HILO cross section library was used for neutron transport for all detectors. Additionally for the 197 Au(n, γ) detector, the BUGLE96 library was used to study the effects of the low-lying 57 Fe inelastic levels and the resonance self-shielding in iron. Neutron fluxes were obtained from the track-length estimator for detectors inside the beam stop and from the boundary-crossing estimator for detectors attached to the surfaces of the concrete walls. Activation cross sections given in JAERI-Data/Code are combined with the calculated neutron fluxes to get the saturated activities induced by neutrons. C/E values are too low (0.5) for Fe(N, χ) 54 Mn, close to unity for Cu(n, χ) 58 Co, and too high (6.0) for 197 Au (n, γ) 198 Au. It is difficult to interpret the disagreements because most of the activation cross sections are also calculated and their uncertainties are not known. However, the calculated results are in good agreement with those calculated by others using different codes. Calculated results for four of the ten activations reported here have not been done previously, and among the four, 197 Au(n, γ) is the most bothersome because its cross section is the most well known while the calculated activations for most detector locations are in largest disagreement with experiments
Energy Technology Data Exchange (ETDEWEB)
Atchison, F.
1998-09-01
The PSIMECX library contains calculated nuclide production cross-sections from neutron-induced reactions in the energy range about 2 to 800 MeV in the following 72 stable isotopes of 24 elements: {sup 12}C, {sup 13}C, {sup 16}O, {sup 17}O, {sup 18}O, {sup 23}Na, {sup 24}Mg, {sup 25}Mg, {sup 26}Mg, {sup 27}Al, {sup 28}Si, {sup 29}Si, {sup 30}Si, {sup 31}P, {sup 32}S, {sup 33}S, {sup 34}S, {sup 36}S, {sup 35}Cl, {sup 37}Cl, {sup 39}K, {sup 40}K, {sup 41}K, {sup 40}Ca, {sup 42}Ca, {sup 43}Ca, {sup 44}Ca, {sup 46}Ca, {sup 48}Ca, {sup 46}Ti, {sup 47}Ti, {sup 48}Ti, {sup 49}Ti, {sup 50}Ti, {sup 50}V, {sup 51}V, {sup 50}Cr, {sup 52}Cr, {sup 53}Cr, {sup 54}Cr, {sup 55}Mn, {sup 54}Fe, {sup 56}Fe, {sup 57}Fe, {sup 58}Fe, {sup 58}Ni, {sup 60}Ni, {sup 61}Ni, {sup 62}Ni, {sup 64}Ni, {sup 63}Cu, {sup 65}Cu, {sup 64}Zn, {sup 66}Zn, {sup 67}Zn, {sup 68}Zn, {sup 70}Zn, {sup 92}Mo, {sup 94}Mo, {sup 95}Mo, {sup 96}Mo, {sup 97}Mo, {sup 98}Mo, {sup 100}Mo, {sup 121}Sb, {sup 123}Sb, {sup 204}Pb, {sup 206}Pb, {sup 207}Pb, {sup 208}Pb, {sup 232}Th and {sup 238}U. The energy range covers essentially all transmutation channels other than capture. The majority of the selected elements are main constituents of normal materials of construction used in and around accelerator facilities and the library is, first and foremost, designed to be a tool for the estimation of their activation in wide-band neutron fields. This third report describes and discusses the calculational methods used for the heavy nuclei. The library itself has been described in the first report of this series and the treatment for the medium and light mass nuclei is given in the second. (author)
Hillman, Thomas
2014-01-01
This article examines mathematical activity with digital technology by tracing it from its development through its use in classrooms. Drawing on material-semiotic approaches from the field of Science and Technology Studies, it examines the visions of mathematical activity that developers had for an advanced graphing calculator. It then follows the…
International Nuclear Information System (INIS)
Watson, S.B.; Snyder, W.S.; Ford, M.R.
1976-12-01
TIMED is a computer program designed to calculate cumulated radioactivity in the various source organs at various times after radionuclide deposition. TIMED embodies a system of differential equations which describes activity transfer in the lungs, gastrointestinal tract, and other organs of the body. This system accounts for delay of transfer of activity between compartments of the body and radioactive daughters
International Nuclear Information System (INIS)
Keney, G.S.
1981-08-01
A computer code has been written to calculate neutron induced activation of neutral-beam injector components and the corresponding dose rates as a function of geometry, component composition, and time after shutdown. The code, ACDOS1, was written in FORTRAN IV to calculate both activity and dose rates for up to 30 target nuclides and 50 neutron groups. Sufficient versatility has also been incorporated into the code to make it applicable to a variety of general activation problems due to neutrons of energy less than 20 MeV
Schartmann, M.; Meisenheimer, K.; Camenzind, M.; Wolf, S.; Henning, Th.
2005-07-01
We explore physically self-consistent models of dusty molecular tori in Active Galactic Nuclei (AGN) with the goal of interpreting VLTI observations and fitting high resolution mid-IR spectral energy distributions (SEDs). The input dust distribution is analytically calculated by assuming hydrostatic equilibrium between pressure forces - due to the turbulent motion of the gas clouds - and gravitational and centrifugal forces as a result of the contribution of the nuclear stellar distribution and the central black hole. For a fully three-dimensional treatment of the radiative transfer problem through the tori we employ the Monte Carlo code MC3D. We find that in homogeneous dust distributions the observed mid-infrared emission is dominated by the inner funnel of the torus, even when observing along the equatorial plane. Therefore, the stratification of the distribution of dust grains - both in terms of size and composition - cannot be neglected. In the current study we only include the effect of different sublimation radii which significantly alters the SED in comparison to models that assume an average dust grain property with a common sublimation radius, and suppresses the silicate emission feature at 9.7~μm. In this way we are able to fit the mean SED of both type I and type II AGN very well. Our fit of special objects for which high angular resolution observations (≤0.3´´) are available indicates that the hottest dust in NGC 1068 reaches the sublimation temperature while the maximum dust temperature in the low-luminosity AGN Circinus falls short of 1000 K.
International Nuclear Information System (INIS)
Rzama, A.; Erramli, H.; Misdaq, M.A.
1994-01-01
Induced gamma-activities of different disk shaped irradiated samples and standards with 14 MeV neutrons have been determined by using a Monte Carlo calculation method adapted to the experimental conditions. The self-absorption of the multienergetic emitted gamma rays has been taken into account in the final samples activities. The influence of the different activation parameters has been studied. Na, K, Cl and P contents in biological (red beet) samples have been determined. ((orig.))
Tamura, Hitoshi; Fujita, Akira; Steinhaus, Martin; Takahisa, Eisuke; Watanabe, Hiroyuki; Schieberle, Peter
2011-09-28
Eleven odor-active thiols, namely, 2-methyl-1-propene-1-thiol, (Z)-3-methyl-1-butene-1-thiol, (E)-3-methyl-1-butene-1-thiol, (Z)-2-methyl-1-butene-1-thiol, (E)-2-methyl-1-butene-1-thiol, 2-methyl-3-furanthiol, 3-mercapto-2-pentanone, 2-mercapto-3-pentanone, 4-mercapto-3-hexanone, 3-mercapto-3-methylbutyl formate, and 2-methyl-3-thiophenethiol, recently identified in an extract prepared from white sesame seeds, were quantitated in sesame using stable isotope dilution analyses. For that purpose, the following deuterium-labeled compounds were synthesized and used as internal standards in the quantitation assays: [2H6]-2-methyl-1-propene-1-thiol, [2H3]-(E)- and [2H3]-(Z)-2-methyl-1-butene-1-thiol, [2H3]-2-methyl-3-furanthiol, [2H2]-3-mercapto-2-pentanone, [2H3]-4-mercapto-3-hexanone, [2H6]-3-mercapto-3-methylbutyl formate, and [2H3]-2-methyl-3-thiophenethiol. On the basis of the results obtained, odor activity values (OAVs) were calculated as ratio of the concentration and odor threshold of the individual compounds in cooking oil. According to their high OAVs, particularly the 3-methyl-1-butene-1-thiols (OAV: 2400) and the 2-methyl-1-butene-1-thiols (OAV: 960) were identified as the most odor-active compounds in pan-roasted white sesame seeds. These compounds were therefore suggested to be mainly responsible for the characteristic but rather unstable sulfury aroma of freshly pan-roasted white sesame seeds.
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)
Boulyga, E.G.; Boulyga, S.F.
2000-01-01
A computer program is described, which calculates the induced activities of isotopes after irradiation in a known neutron field, thermal and epithermal neutron fluxes from the measured induced activities and from nuclear data of 2-4 monitor nuclides as well as the element concentrations in samples irradiated together with the monitors. The program was developed for operation in Windows 3.1 (or higher). The application of the program for neutron activation analysis allows to simplify the experimental procedure and to reduce the time. The program was tested by measuring different types of standard reference materials at the FRJ-2 (Research Centre, Juelich, Germany) and Triga (University Mainz, Germany) reactors. Comparison of neutron flux parameters calculated by this program with those calculated by a VAX program developed at the Research Centre, Juelich was done. The results of testing seem to be satisfactory. (author)
Energy Technology Data Exchange (ETDEWEB)
Romero, L.; Travesi, A.
1983-07-01
A codes, BETAL, was developed, written in FORTRAN IV, to automatize calculations and presentations of the result of the total alpha-beta activities measurements in environmental samples. This code performs the necessary calculations for transformation the activities measured in total counts, to pCi/1., bearing in mind the efficiency of the detector used and the other necessary parameters. Further more, it appraise the standard deviation of the result, and calculus the Lower limit of detection for each measurement. This code is written in iterative way by screen-operator dialogue, and asking the necessary data to perform the calculation of the activity in each case by a screen label. The code could be executed through any screen and keyboard terminal, (whose computer accepts Fortran IV) with a printer connected to the said computer. (Author) 5 refs.
International Nuclear Information System (INIS)
Mikhaylov, A.V.; Moryakov, A.V.; Nikitin, A.V.
2012-09-01
The RAPK-7 code was developed to simulate formation of non-irradiated and activated corrosion products, their transport and deposition on inner surfaces of primary components and in primary coolant of water-cooled reactors during their operation on power and after shutdown. The key feature of this code is its particular emphasis on the contamination of circulation loops by radioactive corrosion products of reactor which operates on variable modes. Such reactors typically are: research reactors and their experimental loops, naval nuclear power systems, etc. It's typical for such reactors to have repeated (over the campaign) and frequent variations in power (activating neutron fluxes), thermal-physical, hydrodynamic and other parameters of coolant, intensive water mass exchange between the circulation loop and the pressuriser, etc. The processes of mass-transfer are described by the RAPK-7 code with the use of models similar to those employed by the COTRAN and PACTOLE codes. The circulation circuit is broken down into computation areas. The user will then set the concentrations of water chemistry adjusting additives (alkali, boric acid, ammonia, hydrogen), as well as parameters in each area, such as wall temperature, coolant flow core temperature, pressure, flow rate, velocity, the radial component of coolant flowrate and activating neutron flux density. All the above parameters can be set as time-dependent step functions (bar charts), with independent time steps for each of them. The number of computation areas, the number of time dependencies and the level of detail in their description are limited by computer capabilities only. A 'brake' mode with a single-step change of the required set of parameters is provided to allow for jump-type events, such as replacement of contaminated components with clean ones during core refueling or repairs, emergency injection of boric acid, water mass exchange between the circulation circuit and the pressuriser, etc
Directory of Open Access Journals (Sweden)
Wen-Hsiung Chan
2008-05-01
Full Text Available Caffeine consumption is a risk factor for osteoporosis, but the precise regulatory mechanisms are currently unknown. Here, we show that cell viability decreases in osteoblasts treated with caffeine in a dose-dependent manner. This cell death is attributed primarily to apoptosis and to a smaller extent, necrosis. Moreover, caffeine directly stimulates intracellular oxidative stress. Our data support caffeine-induced apoptosis in osteoblasts via a mitochondria-dependent pathway. The apoptotic biochemical changes were effectively prevented upon pretreatment with ROS scavengers, indicating that ROS plays a critical role as an upstream controller in the caffeine-induced apoptotic cascade. Additionally, p21-activated protein kinase 2 (PAK2 and c-Jun N-terminal kinase (JNK were activated in caffeine-treated osteoblasts. Experiments further found that PAK2 activity is required for caffeine-induced JNK activation and apoptosis. Importantly, our data also show that caffeine triggers cell death via inactivation of the survival signal, including the ERK- and Akt-mediated anti-apoptotic pathways. Finally, exposure of rats to dietary water containing 10~20 ÃŽÂ¼M caffeine led to bone mineral density loss. These results demonstrate for the first time that caffeine triggers apoptosis in osteoblasts via activation of mitochondria-dependent cell death signaling and inactivation of the survival signal, and causes bone mineral density loss in vivo.
International Nuclear Information System (INIS)
Scott, Tony C; Aubert-Frecon, Monique; Hadinger, Gisele; Andrae, Dirk; Grotendorst, Johannes; III, John D Morgan
2004-01-01
We present a general procedure, based on the Holstein-Herring method, for calculating exactly the leading term in the exponentially small exchange energy splitting between two asymptotically degenerate states of a diatomic molecule or molecular ion. The general formulae we have derived are shown to reduce correctly to the previously known exact results for the specific cases of the lowest Σ and Π states of H + 2 . We then apply our general formulae to calculate the exchange energy splittings between the lowest states of the diatomic alkali cations K + 2 , Rb + 2 and Cs + 2 , which are isovalent to H + 2 . Our results are found to be in very good agreement with the best available experimental data and ab initio calculations
International Nuclear Information System (INIS)
2010-07-01
RRT project (Research-Reactor-Technology Project) was carried out with the theme of 'sharing neutronics calculation technique for core management and utilization of research reactors' in the framework of FNCA (Forum for Nuclear Cooperation in Asia) from FY2005 to FY2007. The objective of the project was to improve and equalize the level of neutronics calculation technique for the reactor core management among participating countries to assure the safe and stable operation of research reactors and the promotion of the effective utilization. Neutronics calculation codes, namely SRAC code system and MVP code, were adopted as common codes. Participating countries succeeded in applying the common codes to analyzing the core of each domestic research reactor. Some participating countries succeeded in applying the common codes to analyzing for utilization of own research reactors. Activities of RRT project have improved and equalized the level of neutronics calculation technique among participating countries. (author)
Energy Technology Data Exchange (ETDEWEB)
Korsunov, V A; Chuvylkin, N D; Zhidomirov, G M; Kazanskii, V B
1978-09-01
The developed CNDO/2M scheme, which allows for the presence of up to five different ''end quasi-atoms'' in a cluster, was implemented in a FORTRAN program and tested in calculation of ScO, ScF, and MnO/sub 4/- systems and of model clusters HOX(OH)/sub 3/ and HOXO/sub 3/ for X = Si and Ti. The calculation results showed that the CNDO/2M scheme is well-suited for qualitative quantum-chemical analysis of intermediate para- and diamagnetic oxygen containing complexes involved in heterogeneous processes catalyzed by TM oxides.
Energy Technology Data Exchange (ETDEWEB)
Cupac, S; Sokcic-Kostic, M; Pesic, M [Institute of nuclear sciences Boris Kidric, Vinca, Beograd (Yugoslavia)
1985-07-01
Program HEFEST for calculation of neutron spectrum on the basis of the activity of threshold detectors is described in this paper. After testing, program is used for the elaboration of the experimental results in determining the fast neutron spectrum on the coupled fast-thermal system on the reactor RB in IBK. (author)
International Nuclear Information System (INIS)
Bergstroem, U.
1983-05-01
The turnover of radioactive matter entering the biosphere with groundwater has been studied with regard to exposure and doses to critical groups and populations. Two main recipients, a well and a lake, have been considered for the inflow of groundwaterborne nuclides. Mathematical models of a set of coupled ecosystems on regional, intermediate and global levels have been used for calculations of doses. The intermediate system refers to the Baltic Sea. The mathematical treatment of the model is based upon compartment theory with first order kinetics and also includes products in decay chains. The time-dependent exposures have been studied for certain long-lived nuclides of radiological interest in waste from disposed fuel. Dose and dose commitment have been calculated for different episodes for inflow to the biosphere. (author)
Lin, Blossom Yen-Ju; Chao, Te-Hsin; Yao, Yuh; Tu, Shu-Min; Wu, Chun-Ching; Chern, Jin-Yuan; Chao, Shiu-Hsiung; Shaw, Keh-Yuong
2007-04-01
Previous studies have shown the advantages of using activity-based costing (ABC) methodology in the health care industry. The potential values of ABC methodology in health care are derived from the more accurate cost calculation compared to the traditional step-down costing, and the potentials to evaluate quality or effectiveness of health care based on health care activities. This project used ABC methodology to profile the cost structure of inpatients with surgical procedures at the Department of Colorectal Surgery in a public teaching hospital, and to identify the missing or inappropriate clinical procedures. We found that ABC methodology was able to accurately calculate costs and to identify several missing pre- and post-surgical nursing education activities in the course of treatment.
Energy Technology Data Exchange (ETDEWEB)
Ritz, G., E-mail: Guillaume.ritz@gmail.com [CEA, Institut de la Recherche sur la Fusion Magnétique (IRFM), 13108 Saint Paul-lez-Durance (France); Corre, Y., E-mail: Yann.corre@cea.fr [CEA, Institut de la Recherche sur la Fusion Magnétique (IRFM), 13108 Saint Paul-lez-Durance (France); Rault, M.; Missirlian, M. [CEA, Institut de la Recherche sur la Fusion Magnétique (IRFM), 13108 Saint Paul-lez-Durance (France); Portafaix, C. [ITER Organization, Route de Vinon-sur-Verdon, 13115 Saint Paul-lez-Durance (France); Martinez, A.; Ekedahl, A.; Colas, L.; Guilhem, D.; Salami, M.; Loarer, T. [CEA, Institut de la Recherche sur la Fusion Magnétique (IRFM), 13108 Saint Paul-lez-Durance (France)
2013-10-15
Highlights: ► The heat flux generated by radiofrequency (RF) heating was calculated using Tore Supra's heating antennas. ► The highest heat flux value, generated by ions accelerated in RF-rectified sheath potentials, was 5 MW/m{sup 2}. ► The heat flux on the limiters of antennas was in the same order of magnitude as that on the toroidal pumping limiter. -- Abstract: Lower hybrid current drive (LHCD) and ion cyclotron resonance heating (ICRH) are recognized as important auxiliary heating and current drive methods for present and next step fusion devices. However, these radio frequency (RF) systems generate a heat flux up to several MW/m{sup 2} on the RF antennas during plasma operation. This paper focuses on the determination of the heat flux deposited on the lateral protections of the RF antennas in Tore Supra. The heat flux was calculated by finite element method (FEM) using a model of the lateral protection. The FEM calculation was based on surface temperature measurements using infrared cameras monitoring the RF antennas. The heat flux related to the acceleration of electrons in front of the LHCD grills (LHCD active) and to the acceleration of ions in RF-rectified sheath potentials (ICRH active) were calculated. Complementary results on the heat flux related to fast ions (ICRH active with a relatively low magnetic field) are also reported in this paper.
International Nuclear Information System (INIS)
Sandoval V, S.
2006-01-01
The composition calculation and the activity of nuclear materials subject to processes of burnt, irradiation and decay periods are of utility for diverse activities inside the nuclear industry, as they are it: the processes design and operations that manage radioactive material, the calculation of the inventory and activity of a core of burnt nuclear fuel, for studies of type Probabilistic Safety Analysis (APS), as well as for regulation processes and licensing of nuclear facilities. ORIGEN is a program for computer that calculates the composition and the activity of nuclear materials subject to periods of burnt, irradiation and decay. ORIGEN generates a great quantity of information whose processing and analysis are laborious, and it requires thoroughness to avoid errors. The automation of the extraction, conditioning and classification of that information is of great utility for the analyst. By means of the use of the post-processor presented in this work it is facilitated, it speeds up and wide the capacity of analysis of results, since diverse consultations with several classification options and filtrate of results can be made. As illustration of the utility of the post-processor, and as an analysis of interest for itself, it is also presented in this work the composition of the activity of a burned core in a BWR type reactor according to the following classification criteria: by type of radioisotope (fission products, activation products and actinides), by specie type (gassy, volatile, semi-volatile and not volatile), by element and by chemical group. The results show that the total activity of the studied core is dominated by the fission products and for the actinides, in proportion four to one, and that the gassy and volatile species conform a fifth part of the total activity of the core. (Author)
International Nuclear Information System (INIS)
Jarvis, O.N.; Sadler, G.; Avery, A.; Verschuur, K.A.
1988-01-01
The gamma-radiation dose-rates inside the JET vacuum vessel due to induced radioactivity were measured at intervals throughout the 1986 period of operation, and the decay gamma energy spectrum was measured during the subsequent lengthy shutdown. The dose-rates were found to be in good agreement with values calculated using the neutron yield records compiled from the time-resolved neutron yield monitor responses for individual discharges. This result provides strong support for the reliability of the neutron yield monitor calibration. (author)
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.)
International Nuclear Information System (INIS)
Bozoian, M.; Arthur, E.D.; Perry, R.T.; Wilson, W.B.; Young, P.G.
1988-01-01
Activation problems associated with particle accelerators are commonly dominated by reactions of secondary neutrons produced in reactions of beam particles with accelerator or beam stop materials. Measured values of neutron-activation cross sections above a few MeV are sparse. Calculations with the GNASH code have been made for neutrons incident on all stable nuclides of a range of elements common to accelerator materials. These elements include B, C, N, O, Ne, Mg, Al, Si, P, S, Ar, K, Ca, Cr, Mn, Fe, Co, Ni, Cu, Zn, Zr, Mo, Nd, and Sm. Calculations were made for a grid of incident neutron energies extending to 100 MeV. Cross sections leading to the direct production of as many as 87 activation products for each of 84 target nuclide were tabulated on this grid of neutron energies, each beginning with the threshold for the product nuclide's formation. Multigrouped values of these cross sections have been calculated and are being integrated into the cross-section library of the REAC-2 neutron activation code. Illustrative cross sections are presented. 20 refs., 6 figs., 1 tab
Thakkar, Sampark S; Thakor, Parth; Ray, Arabinda; Doshi, Hiren; Thakkar, Vasudev R
2017-10-15
Benzothiazole analogues are of interest due to their potential activity against malarial and microbial infections. In search of suitable antimicrobial and antimalarial agents, we report here the synthesis, characterization and biological activities of benzothiazole analogues (J 1-J 10). The molecules were characterized by IR, Mass, 1 H NMR, 13 C NMR and elemental analysis. The in vitro antimicrobial activity was investigated against pathogenic strains; the results were explained with the help of DFT and PM6 molecular orbital calculations. In vitro cytotoxicity and genotoxicity of the molecules were studied against S. pombe cells. In vitro antimalarial activity was studied. The active compounds J 1, J 2, J 3, J 5 and J 6 were further evaluated for enzyme inhibition efficacy against the receptor Pf-DHFR, computational and in vitro studies were carried out to examine their candidatures as lead dihydrofolate reductase inhibitors. Copyright © 2017 Elsevier Ltd. All rights reserved.
Wang, Xianwei; Zhang, John Z H; He, Xiao
2015-11-14
Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. In this study, quantum mechanical calculation of protein's internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.
International Nuclear Information System (INIS)
Kirchner, Tom
2014-01-01
Full text: The theoretical description of ion-atom and ion-molecule collisions is a difficult task: one deals with a two-center or a multi-center problem, for which standard angular momentum expansions do not work very well, and one typically faces the problem that several processes, such as electron transfer and ionization into the continuum, compete with each other. If more than two electrons are present, the numerical solution of the full Schrödinger equation of the collision system is out of reach and assumptions and approximations have to be introduced at the outset. This is to say that one solves (at most) a model in order to describe the collision system and, as a consequence, has to deal with a two-fold problem when it comes to estimating the uncertainties and inaccuracies of the calculated data: (i) to assess the limitations of the model (which may be compared with quantifying systematic errors in an experiment); (ii) to perform careful convergence studies for the numerical procedures involved (which may be compared with narrowing statistical experimental errors). These two interrelated problems were illustrated by using a recent work on X-ray emission from a highly-charged ion after electron capture as an example. The calculations for this problem are based on the assumption that collisional capture and post-collisional de-excitation processes can be treated independently. This introduces a first systematic error, but probably a very small one, because capture and de-excitation take place on different time scales. Similarly, the assumption of a classical straight-line projectile trajectory is uncritical. Three sources of significant uncertainties are present in the collision calculation: (i) usage of the independent-electron model, (ii) usage of a finite basis set to solve the single-electron time-dependent Schrödinger equation, (iii) usage of multinomial statistics to calculate multiple (shell-specific) capture probabilities, which form the starting
Energy Technology Data Exchange (ETDEWEB)
Wang, Xianwei [Center for Optics and Optoelectronics Research, College of Science, Zhejiang University of Technology, Hangzhou, Zhejiang 310023 (China); State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062 (China); Zhang, John Z. H.; He, Xiao, E-mail: xiaohe@phy.ecnu.edu.cn [State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062 (China); NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062 (China)
2015-11-14
Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. In this study, quantum mechanical calculation of protein’s internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.
Szumowski, Piotr; Mojsak, Małgorzata; Abdelrazek, Saeid; Sykała, Monika; Amelian-Fiłonowicz, Anna; Jurgilewicz, Dorota; Myśliwiec, Janusz
2016-12-01
The therapeutic activity of 131 I administered to patients with Graves' disease can be calculated by means of Marinelli's formula. The thyroidal iodine uptake ( 131 IU max ) needed for the calculation is usually determined with the use of 131 I. The purpose of the paper was to estimate 131 IU max on the basis of technetium uptake in the thyroid at 20 min ( 99m TcU 20min ). Eighty patients suffering from Graves' disease were qualified for radioiodine therapy with measurement of fT 4 , fT 3 , thyroid-stimulating hormone and its receptor (TRAb). Prior to the treatment, all the patients were euthyroid. 131 IU max for each patient was determined according to the levels of 131 I after 24 h ( 131 IU 24h ), while effective half-life (T eff ) according to the measurements of 131 IU 24h and 131 I uptake after 48 h ( 131 IU 48h ). Additionally, on the day before measuring 131 IU 24h , 99m TcU 20min was calculated for each patient. It was demonstrated that there existed a correlation, with statistical significance at p 10 IU/ml. It is possible to predict thyroid iodine uptake 131 IU 24h in Graves' disease on the basis of measuring the uptake of 99m TcU 20min . This shortens the time necessary for diagnosis and enables the calculation of 131 I activity using Marinelli's formula.
International Nuclear Information System (INIS)
Riesen, T.K.; Gottofrey, J.; Heiz, H.J.; Schenker-Wicki, A.
1996-01-01
The radioecological model ECOSYS087 was used to evaluate the effect of countermeasures for reducing the ingestion dose by eating cattle meat after an accidental release of radioactive material. Calculations were performed using a database adapted to Swiss conditions for the case that (1) contaminated grass or hay is replaced by clean fodder; (2) the last 100 days before slaughter, taking place one year after an accident, only uncontaminated fodder is given; and (3) alternative feeding regimes are chosen. Seasonal effects were considered by doing all calculations for a deposition at each month of the year. Feeding uncontaminated forage 100 d before slaughter (case 2) proved to be the most effective countermeasure and reduced the integrated activity in meat by 90% to 99%. The effect of replacing contaminated grass (case 1) was less uniform and depended strongly on the time a deposition occurred. In this case the reduction was between 50% and 100% one year after deposition. The substitution of contaminated hay (case 1) was less effective compared to the substitution of grass. The choice of alternative feeding regimes (case 1) was less effective compared to the substitution of grass. The choice of alternative feeding regimes (case 3) led to a reduction of the integrated activity of up to 40% one year after deposition. The present model calculations clearly reveal the importance of the seasonality and demonstrate the usefulness of such calculations as a basis for generating countermeasures in decision support systems. 8 refs., 1 fig., 5 tabs
Energy Technology Data Exchange (ETDEWEB)
Rakhno, I. L.; Hylen, J.; Kasper, P.; Mokhov, N. V.; Quinn, M.; Striganov, S. I.; Vaziri, K.
2018-01-01
Measurements and calculations of the air activation at a high-energy proton accelerator are described. The quantity of radionuclides released outdoors depends on operation scenarios including details of the air exchange inside the facility. To improve the prediction of the air activation levels, the MARS15 Monte Carlo code radionuclide production model was modified to be used for these studies. Measurements were done to benchmark the new model and verify its use in optimization studies for the new DUNE experiment at the Long Baseline Neutrino Facility (LBNF) at Fermilab. The measured production rates for the most important radionuclides – 11C, 13N, 15O and 41Ar – are in a good agreement with those calculated with the improved MARS15 code.
Rakhno, I. L.; Hylen, J.; Kasper, P.; Mokhov, N. V.; Quinn, M.; Striganov, S. I.; Vaziri, K.
2018-01-01
Measurements and calculations of the air activation at a high-energy proton accelerator are described. The quantity of radionuclides released outdoors depends on operation scenarios including details of the air exchange inside the facility. To improve the prediction of the air activation levels, the MARS15 Monte Carlo code radionuclide production model was modified to be used for these studies. Measurements were done to benchmark the new model and verify its use in optimization studies for the new DUNE experiment at the Long Baseline Neutrino Facility (LBNF) at Fermilab. The measured production rates for the most important radionuclides - 11C, 13N, 15O and 41Ar - are in a good agreement with those calculated with the improved MARS15 code.
Energy Technology Data Exchange (ETDEWEB)
Cortes C, A. [CNSNS, Dr. Barragan 779, 03020 Mexico D.F. (Mexico)
2003-07-01
The National Commission of Nuclear Security and Safeguards (CNSNS) carries out periodically measurements of corporal activity to Occupationally Exposed Personnel (POE) to determine that the received doses are in according to that settled down in the General Regulation of Radiological Security. In this work the results of the incorporated activity estimates starting from the results of the measurements that were carried out in the one CNSNS laboratory are presented, with which it should be determine lastly the internal dose. Its were used different methodologies to estimate the incorporated activity: estimate with isolated data, estimate with global data and method of the best estimate, demonstrating this last to be the more appropriate to determine the internal dose. (Author)
Ellman, R.; Sibonga, J. D.; Bouxsein, M. L.
2010-01-01
The factor-of-risk (Phi), defined as the ratio of applied load to bone strength, is a biomechanical approach to hip fracture risk assessment that may be used to identify subjects who are at increased risk for fracture. The purpose of this project was to calculate the factor of risk in long duration astronauts after return from a mission on the International Space Station (ISS), which is typically 6 months in duration. The load applied to the hip was calculated for a sideways fall from standing height based on the individual height and weight of the astronauts. The soft tissue thickness overlying the greater trochanter was measured from the DXA whole body scans and used to estimate attenuation of the impact force provided by soft tissues overlying the hip. Femoral strength was estimated from femoral areal bone mineral density (aBMD) measurements by dual-energy x-ray absorptiometry (DXA), which were performed between 5-32 days of landing. All long-duration NASA astronauts from Expedition 1 to 18 were included in this study, where repeat flyers were treated as separate subjects. Male astronauts (n=20) had a significantly higher factor of risk for hip fracture Phi than females (n=5), with preflight values of 0.83+/-0.11 and 0.36+/-0.07, respectively, but there was no significant difference between preflight and postflight Phi (Figure 1). Femoral aBMD measurements were not found to be significantly different between men and women. Three men and no women exceeded the theoretical fracture threshold of Phi=1 immediately postflight, indicating that they would likely suffer a hip fracture if they were to experience a sideways fall with impact to the greater trochanter. These data suggest that male astronauts may be at greater risk for hip fracture than women following spaceflight, primarily due to relatively less soft tissue thickness and subsequently greater impact force.
International Nuclear Information System (INIS)
Ma, Shu-Cui; Wang, Zhi-Gang; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia
2015-01-01
Highlights: • To examine surface hydroxyl functional groups of the calcined diatomite by TGA-DSC, FTIR, and XPS. • To calculate the optimized log K 1 , log K 2 and log C values and the surface species distribution of each surface reactive site using ProtoFit and PHREEQC, respectively. - Abstract: The surface properties of the diatomite were investigated using nitrogen adsorption/deadsorption isotherms, TG-DSC, FTIR, and XPS, and surface protonation–deprotonation behavior was determined by continuous acid–base potentiometric titration technique. The diatomite sample with porous honeycomb structure has a BET specific surface area of 10.21 m 2 /g and large numbers of surface hydroxyl functional groups (i.e. ≡Si-OH, ≡Fe-OH, and ≡Al-OH). These surface hydroxyls can be protonated or deprotonated depending on the pH of the suspension. The experimental potentiometric data in two different ionic strength solutions (0.1 and 0.05 mol/L NaCl) were fitted using ProtoFit GUI V2.1 program by applying diffuse double layer model (DLM) with three amphoteric sites and minimizing the sum of squares between a dataset derivative function and a model derivative function. The optimized surface parameters (i.e. surface dissociation constants (log K 1 , log K 2 ) and surface site concentrations (log C)) of the sample were obtained. Based on the optimized surface parameters, the surface species distribution was calculated using Program-free PHREEQC 3.1.2. Thus, this work reveals considerable new information about surface protonation–deprotonation processes and surface adsorptive behaviors of the diatomite, which helps us to effectively use the cheap and cheerful diatomite clay adsorbent
Energy Technology Data Exchange (ETDEWEB)
Ma, Shu-Cui [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Key Laboratory of Applied Chemistry and Nanotechnology at Universities of Jilin Province, Changchun University of Science and Technology, Changchun 130022 (China); Wang, Zhi-Gang [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Zhang, Ji-Lin, E-mail: zjl@ciac.ac.cn [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Sun, De-Hui [Changchun Institute Technology, Changchun 130012 (China); Liu, Gui-Xia, E-mail: liuguixia22@163.com [Key Laboratory of Applied Chemistry and Nanotechnology at Universities of Jilin Province, Changchun University of Science and Technology, Changchun 130022 (China)
2015-02-01
Highlights: • To examine surface hydroxyl functional groups of the calcined diatomite by TGA-DSC, FTIR, and XPS. • To calculate the optimized log K{sub 1}, log K{sub 2} and log C values and the surface species distribution of each surface reactive site using ProtoFit and PHREEQC, respectively. - Abstract: The surface properties of the diatomite were investigated using nitrogen adsorption/deadsorption isotherms, TG-DSC, FTIR, and XPS, and surface protonation–deprotonation behavior was determined by continuous acid–base potentiometric titration technique. The diatomite sample with porous honeycomb structure has a BET specific surface area of 10.21 m{sup 2}/g and large numbers of surface hydroxyl functional groups (i.e. ≡Si-OH, ≡Fe-OH, and ≡Al-OH). These surface hydroxyls can be protonated or deprotonated depending on the pH of the suspension. The experimental potentiometric data in two different ionic strength solutions (0.1 and 0.05 mol/L NaCl) were fitted using ProtoFit GUI V2.1 program by applying diffuse double layer model (DLM) with three amphoteric sites and minimizing the sum of squares between a dataset derivative function and a model derivative function. The optimized surface parameters (i.e. surface dissociation constants (log K{sub 1}, log K{sub 2}) and surface site concentrations (log C)) of the sample were obtained. Based on the optimized surface parameters, the surface species distribution was calculated using Program-free PHREEQC 3.1.2. Thus, this work reveals considerable new information about surface protonation–deprotonation processes and surface adsorptive behaviors of the diatomite, which helps us to effectively use the cheap and cheerful diatomite clay adsorbent.
Lakshmanan, Sivalingam; Govindaraj, Dharman; Ramalakshmi, Narayanan; Antony, S. Arul
2017-12-01
Green and highly efficient one-pot three component approach for the synthesis of benzo[g]quinazoline derivatives (6a-g) using Choline chloride-urea (DES). Synthesized compounds 6b and 6g showed the most potent biological activity against A549 lung cancer cell line. Docking simulation was performed to position compounds 6b and 6g showed the greater affinity for anaplastic lymphoma kinase (ALK) receptor. Quantum chemical studies were carried out on these compounds to understand the structural features essential for activity using DFT/6-31G level of theory.
Directory of Open Access Journals (Sweden)
Mehvar Reza
2012-11-01
Full Text Available Abstract Background Estimation of pharmacokinetic parameters after intermittent intravenous infusion (III of antibiotics, such as aminoglycosides or vancomycin, has traditionally been a difficult subject for students in clinical pharmacology or pharmacokinetic courses. Additionally, samples taken at different intervals during repeated dose therapy require manipulation of sampling times before accurate calculation of the patient-specific pharmacokinetic parameters. The main goal of this study was to evaluate the effectiveness of active learning tools and practice opportunities on the ability of students to estimate pharmacokinetic parameters from the plasma samples obtained at different intervals following intermittent intravenous infusion. Methods An extensive reading note, with examples, and a problem case, based on a patient’s chart data, were created and made available to students before the class session. Students were required to work through the case before attending the class. The class session was devoted to the discussion of the case requiring active participation of the students using a random participation program. After the class, students were given additional opportunities to practice the calculations, using online modules developed by the instructor, before submitting an online assignment. Results The performance of students significantly (P P Conclusions Despite being a difficult subject, students achieve mastery of pharmacokinetic calculations for the topic of intermittent intravenous infusion when appropriate active learning strategies and practice opportunities are employed.
Jha, Ashish K; Mithun, Sneha; Purandare, Nilendu C; Shah, Sneha A; Agrawal, Archi; Kulkarni, Suyash S; Shetty, Nitin; Rangarajan, Venkatesh
2016-09-01
Transarterial radioembolization is used to treat primary and secondary liver malignancies. Two commercially available drugs are utilized for the purpose. The aim of our study is to compare the radiation dose delivered to the tumor by these drugs. This study included 86 patients (M : F - 7.6 : 1, median age=50.5 years), 46 patients were treated by Y-TheraSphere and 42 patients were treated by Y-SIRSphere. Activity administered in Y-TheraSphere and Y-SIRSphere was calculated using a modified partition model and a modified body surface area model, respectively. The radiation dose delivered by two drugs was calculated and compared in our study. Activity administered in Y-TheraSphere was significantly higher than that of Y-SIRSphere. Hence, the radiation dose delivered to the tumor by Y-SIRSphere was significantly lower (58.4%) than that of Y-TheraSphere (P=0.000). As the radiation dose delivered by Y-SIRSphere was lower than Y-TheraSphere, we believe that the formula for Y-SIRSphere activity calculation needs to be modified so that the optimal dose can be delivered to the tumor.
Fitzgerald, Mike; Brand, Lance
2011-01-01
The separation of content between science, math, engineering, and technology education should not exist. Working with the relationship between these content areas enhances students' efforts to learn about the physical world--and the Bungee Jump offers one great way to go about it. This article describes an activity called the Egg Bungee Jump which…
International Nuclear Information System (INIS)
Choukri, A.; Hakam, O.K.
2013-01-01
Activities of uranium and radium isotopes were measured in some drinking water samples collected from wells, springs and tap water samples. The obtained results show that the 238 U activity, is relatively higher in wells than in springs and 226 Ra activity is more higher in hot springs. The results are similar to those published for other non polluting regions of the world and don't present any risk for public health in Morocco. In parallel measurements of indoor radon showed that the calculated effective dose for dwellings are comparable to those obtained in other regions in the word. The risks related to these activities could be avoided by simple precautions such the continuous ventilation.
Ma, Shu-Cui; Wang, Zhi-Gang; Zhang, Ji-Lin; Sun, De-Hui; Liu, Gui-Xia
2015-02-01
The surface properties of the diatomite were investigated using nitrogen adsorption/deadsorption isotherms, TG-DSC, FTIR, and XPS, and surface protonation-deprotonation behavior was determined by continuous acid-base potentiometric titration technique. The diatomite sample with porous honeycomb structure has a BET specific surface area of 10.21 m2/g and large numbers of surface hydroxyl functional groups (i.e. tbnd Si-OH, tbnd Fe-OH, and tbnd Al-OH). These surface hydroxyls can be protonated or deprotonated depending on the pH of the suspension. The experimental potentiometric data in two different ionic strength solutions (0.1 and 0.05 mol/L NaCl) were fitted using ProtoFit GUI V2.1 program by applying diffuse double layer model (DLM) with three amphoteric sites and minimizing the sum of squares between a dataset derivative function and a model derivative function. The optimized surface parameters (i.e. surface dissociation constants (log K1, log K2) and surface site concentrations (log C)) of the sample were obtained. Based on the optimized surface parameters, the surface species distribution was calculated using Program-free PHREEQC 3.1.2. Thus, this work reveals considerable new information about surface protonation-deprotonation processes and surface adsorptive behaviors of the diatomite, which helps us to effectively use the cheap and cheerful diatomite clay adsorbent.
International Nuclear Information System (INIS)
Kitsos, S.
1992-11-01
The conditions of the vessel ageing (damages through irradiation) that mostly determine the life time of a nuclear reactor depend on the dose received. For the determination of this dose we use two calculation methods: one exact method using the TRIPOLI code that solves the Boltzmann equation with the Monte-Carlo method and one simplified method based on the point-kernel method. The advantages of the second method which is fast (easy reproduction of the results) and deterministic (the effects of difference are possible) compared to the first one which is long and statistical make its development necessary. The qualifications of these methods are done by comparison with the experiment that we reach as following: for the first method, we check the programming of TRIPOLI code (representativity of the collision) and its alignment with SN codes, and we modify the second method in order to use variable linear attenuation coefficients inside each medium to represent better the effects of the spectrum and of the reflection. As part of the checking of the basic physical data and their mode of representation, we present a study of the influence of the energy group averaging of the cross sections and of the number of the groups, as well as study of the influence of the cross sections origin
International Nuclear Information System (INIS)
Winzer, A.
1978-01-01
It is shown that a direct proportionality exists between the activation energy for the mass transfer at the respective crystal faces of ionic crystals and the frequency of the phonones (longitudinal-optical), Planck's constant being found once more as a proportionality constant. Thus it could be demonstrated that the different activation energies measured at different time intervals for the mass transfer processes at phase boundaries of ionic crystals can be attributed to the specific growth of the crystal faces. Thus, NaCl crystal fractions which were mechanically stressed (pulverized and sifted) and consequently contained a great amount of [111]- and [110]-faces, respectively, experimentally yielded an activation energy which agrees with the values determined by quantum theory when the frequency of propagation of the phonons is inserted into a derived equation. This relation was also confirmed by NaCl crystal fractions predominantly containing cubic faces. This also indicates that in mass transfer processes on phase boundaries of ionic crystals quantum mechanical laws are of importance. (author)
International Nuclear Information System (INIS)
Robertson, M.W.
1977-01-01
Design of HTGR recycle and refabrication facilities requires a detailed knowledge of the concentrations of around 400 nuclides which are segregated into four different fuel particle types. The EXTENDCHAIN package of computer programs and the supporting input data files were created to provide an efficient method for calculating the 1600 different concentrations required. The EXTENDCHAIN code performs zero-dimensional nuclide burnup, decay, and activation calculations in nine energy groups for up to 108 nuclides per run. Preparation and handling of the input and output for the sixteen EXTENDCHAIN runs required to produce the desired data are the most time consuming tasks in the computation of the spent fuel element composition. The EXTENDCHAIN package of computer programs contains four codes to aid in the preparation and handling of these data. Most of the input data such as cross sections, decay constants, and the nuclide interconnection scheme will not change when calculating new cases. These data were developed for the life cycle of a typical HTGR and stored on archive tapes for future use. The fuel element composition for this typical HTGR life has been calculated and the results for an equilibrium recycle reload are presented. 12 figures, 7 tables
International Nuclear Information System (INIS)
Maul, P.R.
1982-03-01
Simple methods are described which enable assessments to be made of exposure rates to individuals arising from the release of activity into an estuary or sea. These methods are based in the main on those employed by the Ministry of Agriculture Fisheries and Food together with models developed by the author. The exposure routes considered are the ingestion of seafood and external exposure from β and γ emitters arising from occupancy over contaminated sediments or beaches and the handling of fishing gear. These routes are generally the most important, but for any chosen site it will also be necessary to determine whether any other exposure routes are significant. (author)
International Nuclear Information System (INIS)
Maul, P.R.
1982-11-01
Simple methods are described which enable assessments to be made of exposure rates to individuals arising from the release of activity into an estuary or sea. These methods are based in the main on those employed by the Ministry of Agriculture Fisheries and Food together with models developed by the author. The exposure routes considered are the ingestion of seafood and external exposure from ν and ν emitters arising from occupancy over contaminated sediments or beaches and the handling of fishing gear. These routes are generally the most important, but for any chosen site it will also be necessary to determine whether any other exposure routes are significant. (author)
International Nuclear Information System (INIS)
Smith, G.M.
1985-03-01
The purpose of the work described is to provide estimates of the radiological impact following disposal of unit activity via each of several options, including shallow burial, engineered trench disposal, disposal in a geologic repository and disposal on the deep ocean bed. Results are presented for a range of important representative radionuclides. No single option is clearly the best from the radiological point of view. However, in conjunction with waste inventory data the results may be used to provide a preliminary view of the relative radiological merits of the various disposal options. (author)
Energy Technology Data Exchange (ETDEWEB)
Garcia M, T.; Cruz G, H. S.; Ruiz C, M. A.; Angeles C, A., E-mail: teodoro.garcia@inin.gob.mx [ININ, Carretera Mexico-Toluca sn, 52750 Ocoyoacac, Estado de Mexico (Mexico)
2014-10-15
In the pool of TRIGA Mark III reactor of the Instituto Nacional de Investigaciones Nucleares (ININ), there are control rods that were removed from the core, and which are currently on shelves of decay. These rods were part of the reactor core when only had fuel standard (from 1968-1989). To conduct a proper activation analysis of the rods, is very important to have well-characterized the materials which are built, elemental composition of the same ones, the atomic densities and weight fractions of the elements that constitute them. To determine the neutron activation of the control rods MCNP5 code was used, this code allows us to have well characterized the radionuclides inventory that were formed during irradiation of the control rods. This work is limited to determining the activation of the steel that is part of the shielding of the control rods, the nuclear fuel that is in the fuel follower does not include. The calculation model of the code will be validated with experimental measurements and calculating the activity of fission products of the fuel follower which will take place at the end of 2014. (Author)
Directory of Open Access Journals (Sweden)
Niancheng Zhou
2014-08-01
Full Text Available The influence of electric vehicle charging stations on power grid harmonics is becoming increasingly significant as their presence continues to grow. This paper studies the operational principles of the charging current in the continuous and discontinuous modes for a three-phase uncontrolled rectification charger with a passive power factor correction link, which is affected by the charging power. A parameter estimation method is proposed for the equivalent circuit of the charger by using the measured characteristic AC (Alternating Current voltage and current data combined with the charging circuit constraints in the conduction process, and this method is verified using an experimental platform. The sensitivity of the current harmonics to the changes in the parameters is analyzed. An analytical harmonic model of the charging station is created by separating the chargers into groups by type. Then, the harmonic current amplification caused by the shunt active power filter is researched, and the analytical formula for the overload factor is derived to further correct the capacity of the shunt active power filter. Finally, this method is validated through a field test of a charging station.
Song, Xudan; Lu, Jiarui; Lai, Wenzhen
2017-08-02
Herein, we use in-protein quantum mechanical/molecular mechanical (QM/MM) calculations to elucidate the mechanism of dioxygen activation, oxygen atom exchange and substrate epoxidation processes by AsqJ, an Fe II /α-ketoglutarate-dependent dioxygenase (α-KGD) using a 2-His-1-Asp facial triad. Our results demonstrated that the whole reaction proceeds through a quintet surface. The dioxygen activation by AsqJ leads to a quintet penta-coordinated Fe IV -oxo species, which has a square pyramidal geometry with the oxo group trans to His134. This penta-coordinated Fe IV -oxo species is not the reactive one in the substrate epoxidation reaction since its oxo group is pointing away from the target C[double bond, length as m-dash]C bond. Instead, it can undergo the oxo group isomerization followed by water binding or the water binding followed by oxygen atom exchange to form the reactive hexa-coordinated Fe IV -oxo species with the oxo group trans to His211. The calculated parameters of Mössbauer spectra for this hexa-coordinated Fe IV -oxo intermediate are in excellent agreement with the experimental values, suggesting that it is most likely the experimentally trapped species. The calculated energetics indicated that the rate-limiting step is the substrate C[double bond, length as m-dash]C bond activation. This work improves our understanding of the dioxygen activation by α-KGD and provides important structural information about the reactive Fe IV -oxo species.
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
Energy Technology Data Exchange (ETDEWEB)
Bronisz, K. [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland); Ostafin, M. [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland)], E-mail: ostifnqr@amu.edu.pl; Poleshchuk, O. Kh. [Department of Chemistry, Tomsk Pedagogical University, Komsomolskii 75, 634041 Tomsk (Russian Federation); Mielcarek, J. [Faculty of Pharmacy, University of Medical Sciences, Grunwaldzka 6, 60-780 Poznan (Poland); Nogaj, B. [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland)
2006-11-08
Selected derivatives of 1,4-benzodiazepine: lorazepam, lormetazepam, oxazepam and temazepam, used as active substances in anxiolytic drugs, have been studied by {sup 35}Cl NQR method in order to find the correlation between electronic structure and biological activity. The {sup 35}Cl NQR resonance frequencies ({nu} {sub Q}) measured at 77 K have been correlated with the following parameters characterising their biological activity: biological half-life period (t {sub 0.5}), affinity to benzodiazepine receptor (IC{sub 50}) and mean dose equivalent. The results of experimental study of some benzodiazepine derivatives by nuclear quadrupole resonance of {sup 35}Cl nuclei are compared with theoretical results based on DFT calculations which were carried out by means of Gaussian'98 W software.
International Nuclear Information System (INIS)
Bulovic, V.F.
1973-01-01
The γ radiation of RA reactor fuel element was measured under precisely defined measuring conditions. The spectrum was analysed by spectrometer with semiconductor Ge(Li) detector. The gamma counting rate in the fuel spectrum is defined as a function of fission product activity, gamma energy and yield, fuel thickness and additional absorbers, dimensions of the gamma collimator. Activity ratio of two fission products is defined as a function of counting rate peaks and part of the mentioned quantities. Four options for calculating the activities for fission products are discussed. Three of them are covered by the QU0C1 code written in FORTRAN for the CDC 3600 computer. The code is included in this report [sr
Energy Technology Data Exchange (ETDEWEB)
Myint, P. C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hao, Y. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Firoozabadi, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2015-03-27
Thermodynamic property calculations of mixtures containing carbon dioxide (CO_{2}) and water, including brines, are essential in theoretical models of many natural and industrial processes. The properties of greatest practical interest are density, solubility, and enthalpy. Many models for density and solubility calculations have been presented in the literature, but there exists only one study, by Spycher and Pruess, that has compared theoretical molar enthalpy predictions with experimental data [1]. In this report, we recommend two different models for enthalpy calculations: the CPA equation of state by Li and Firoozabadi [2], and the CO_{2} activity coefficient model by Duan and Sun [3]. We show that the CPA equation of state, which has been demonstrated to provide good agreement with density and solubility data, also accurately calculates molar enthalpies of pure CO_{2}, pure water, and both CO_{2}-rich and aqueous (H_{2}O-rich) mixtures of the two species. It is applicable to a wider range of conditions than the Spycher and Pruess model. In aqueous sodium chloride (NaCl) mixtures, we show that Duan and Sun’s model yields accurate results for the partial molar enthalpy of CO_{2}. It can be combined with another model for the brine enthalpy to calculate the molar enthalpy of H_{2}O-CO_{2}-NaCl mixtures. We conclude by explaining how the CPA equation of state may be modified to further improve agreement with experiments. This generalized CPA is the basis of our future work on this topic.
Wiech, Katja; Kahane, Guy; Shackel, Nicholas; Farias, Miguel; Savulescu, Julian; Tracey, Irene
2013-01-01
Recent research on moral decision-making has suggested that many common moral judgments are based on immediate intuitions. However, some individuals arrive at highly counterintuitive utilitarian conclusions about when it is permissible to harm other individuals. Such utilitarian judgments have been attributed to effortful reasoning that has overcome our natural emotional aversion to harming others. Recent studies, however, suggest that such utilitarian judgments might also result from a decreased aversion to harming others, due to a deficit in empathic concern and social emotion. The present study investigated the neural basis of such indifference to harming using functional neuroimaging during engagement in moral dilemmas. A tendency to counterintuitive utilitarian judgment was associated both with ‘psychoticism’, a trait associated with a lack of empathic concern and antisocial tendencies, and with ‘need for cognition’, a trait reflecting preference for effortful cognition. Importantly, only psychoticism was also negatively correlated with activation in the subgenual cingulate cortex (SCC), a brain area implicated in empathic concern and social emotions such as guilt, during counterintuitive utilitarian judgments. Our findings suggest that when individuals reach highly counterintuitive utilitarian conclusions, this need not reflect greater engagement in explicit moral deliberation. It may rather reflect a lack of empathic concern, and diminished aversion to harming others. PMID:23280149
International Nuclear Information System (INIS)
Wu, Tung-Hsin; Chen, Chia-Lin; Huang, Yung-Hui; Liu, Ren-Shyan; Hsieh, Jen-Chuen; Lee, Jason J.S.
2009-01-01
The aim of this study was to examine the neural bases for the exceptional mental calculation ability possessed by Chinese abacus experts through PET imaging. We compared the different regional cerebral blood flow (rCBF) patterns using 15 O-water PET in 10 abacus experts and 12 non-experts while they were performing each of the following three tasks: covert reading, simple addition, and complex contiguous addition. All data collected were analyzed using SPM2 and MNI templates. For non-experts during the tasks of simple addition, the observed activation of brain regions were associated with coordination of language (inferior frontal network) and visuospatial processing (left parietal/frontal network). Similar activation patterns but with a larger visuospatial processing involvement were observed during complex contiguous addition tasks, suggesting the recruitment of more visuospatial memory for solving the complex problems. For abacus experts, however, the brain activation patterns showed slight differences when they were performing simple and complex addition tasks, both of which involve visuospatial processing (bilateral parietal/frontal network). These findings supported the notion that the experts were completing all the calculation process on a virtual mental abacus and relying on this same computational strategy in both simple and complex tasks, which required almost no increasing brain workload for solving the latter. In conclusion, after intensive training and practice, the neural pathways in an abacus expert have been connected more effectively for performing the number encoding and retrieval that are required in abacus tasks, resulting in exceptional mental computational ability. (orig.)
International Nuclear Information System (INIS)
Houy, J.C.; Laugle, S.
2000-01-01
This study is divided in six parts: the first one details the determination of the different threshold in order to make the decision; the second part is the description of the gantry placed at the incineration factory; the third part is devoted to the gantry calibration by detector; the fourth part concerns the theoretical determination of the rates ratio in function of the source position in the truck; the fifth part makes the concordance between the theoretical calculations and the practice measures; the sixth part expresses the source activity and position determination in the truck with the decision-making. To conclude, the alarm threshold adjustment of the Rennes incineration factory is set to twice the background noise without taking into account of the source position in the domestic wastes truck. The alarm setting off can be carried out for a low activity source situated close to the truck wall and conversely, do not detect a MBq source situated in the middle of the truck. This alarm should be set off from a calculation program, taking into account the detectors report, in order to estimate the activity and the position of the source in the truck and to determine the decision making for the management of these wastes. (N.C.)
International Nuclear Information System (INIS)
Chaudhury, Sanhita; Agarwal, Chhavi; Goswami, A.; Mhatre, Amol; Chaturvedi, T.P.; Tawde, N.; Gathibandhe, Manohar; Dash, S.C.
2011-05-01
Radioactivity measurement using CdZnTe detector and dose measurement using teletector were done at several locations of primary heat transport (PHT) system of the Tarapur Atomic Power Station-III and IV reactor during shut down as well as operating condition of the reactors. The detector efficiency for the required counting geometry was simulated using MCNP code. Using this simulated efficiency and the experimental count rate (cps), the activity concentrations (Bq/mL) of different radionuclides in coolant water were calculated. The dose rates for the counted locations were also simulated using Monte Carlo code and it matched well with the experimentally obtained dose rate. (author)
International Nuclear Information System (INIS)
Amiro, B.D.
1996-01-01
The postclosure assessment of the Canadian concept for disposal of nuclear fuel waste uses mathematical models to estimate the radiological dose to humans from a deep geological vault. A model BIOTRAC is used to calculate radionuclide transport through the biosphere over very long times. Although BIOTRAC is our most comprehensive tool for estimating the transport and potential consequences of radionuclides in the biosphere, we have also used specific-activity models as an independent method to ensure that doses are not underestimated. Specific-activity models are based on the concept that a radionuclide and its corresponding stable isotope behave similarly. This is a reasonable assumption for radionuclides that are mobile and have a large inventory of stable isotopes in the biosphere. A simple assumption is that the specific activity of a radionuclide in humans is the same as that in contaminated groundwater. This results in an upper limit to dose because further isotopic dilution in the biosphere will decrease the specific activity. This relationship holds if the radionuclide and stable isotope behave similarly, which should happen if they are in the same chemical form. However, this is a very high limit and is likely overly conservative because there are other stable isotope pools in the biosphere to enhance isotopic dilution. Also, the primary pathway for radionuclides to enter the biosphere is through irrigation with contaminated waste, and some of the radionuclide and stable element will be lost to the atmosphere or leached from the soil. This begs the question: What is reasonable specific activity to use for calculating doses to humans from an irrigation scenario?
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...
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...
Archer, Edward; Hand, Gregory A; Hébert, James R; Lau, Erica Y; Wang, Xuewen; Shook, Robin P; Fayad, Raja; Lavie, Carl J; Blair, Steven N
2013-12-01
To validate the PAR protocol, a novel method for calculating population-level estimated energy requirements (EERs) and average physical activity ratio (APAR), in a nationally representative sample of US adults. Estimates of EER and APAR values were calculated via a factorial equation from a nationally representative sample of 2597 adults aged 20 and 74 years (US National Health and Nutrition Examination Survey; data collected between January 1, 2005, and December 31, 2006). Validation of the PAR protocol-derived EER (EER(PAR)) values was performed via comparison with values from the Institute of Medicine EER equations (EER(IOM)). The correlation between EER(PAR) and EER(IOM) was high (0.98; Pmen to 148 kcal/d (5.7% higher) in obese women. The 2005-2006 EERs for the US population were 2940 kcal/d for men and 2275 kcal/d for women and ranged from 3230 kcal/d in obese (BMI ≥30) men to 2026 kcal/d in normal weight (BMI women. There were significant inverse relationships between APAR and both obesity and age. For men and women, the APAR values were 1.53 and 1.52, respectively. Obese men and women had lower APAR values than normal weight individuals (P¼.023 and P¼.015, respectively) [corrected], and younger individuals had higher APAR values than older individuals (Pphysical activity and health. Copyright © 2013 Mayo Foundation for Medical Education and Research. Published by Elsevier Inc. All rights reserved.
International Nuclear Information System (INIS)
Spyrou, N.M.; Awotwi-Pratt, J.B.; Williams, A.M.
2004-01-01
An activation analysis facility based on an isotopic neutron source (185 GBq 241 Am/Be) which can perform both prompt and cyclic activation analysis on bulk samples, has been used for more than 20 years in many applications including 'in vivo' activation analysis and the determination of the composition of bio-environmental samples, such as, landfill waste and coal. Although the comparator method is often employed, because of the variety in shape, size and elemental composition of these bulk samples, it is often difficult and time consuming to construct appropriate comparator samples for reference. One of the obvious problems is the distribution and energy of the neutron flux in these bulk and comparator samples. In recent years, it was attempted to adopt the absolute method based on a monostandard and to make calculations using a Monte Carlo code (MCNP4C2) to explore this further. In particular, a model of the irradiation facility has been made using the MCNP4C2 code in order to investigate the factors contributing to the quantitative determination of the elemental concentrations through prompt gamma neutron activation analysis (PGNAA) and most importantly, to estimate how the neutron energy spectrum and neutron dose vary with penetration depth into the sample. This simulation is compared against the scattered and transmitted neutron energy spectra that are experimentally and empirically determined using a portable neutron spectrometry system. (author)
Russo, Marcos G.; Vega Hissi, Esteban G.; Rizzi, Alberto C.; Brondino, Carlos D.; Salinas Ibañez, Ángel G.; Vega, Alba E.; Silva, Humberto J.; Mercader, Roberto; Narda, Griselda E.
2014-03-01
The reaction between the antiulcer agent omeprazole (OMZ) with Fe(III) and Co(II) ions was studied, observing a high ability to form metal complexes. The isolated microcrystalline solid complexes were characterized by elemental analysis, X-ray powder diffraction (XRPD), Scanning Electron Microscopy (SEM), magnetic measurements, thermal study, FTIR, UV-Visible, Mössbauer, electronic paramagnetic resonance (EPR), and DFT calculations. The metal-ligand ratio for both complexes was 1:2 determined by elemental and thermal analysis. FTIR spectroscopy showed that OMZ acts as a neutral bidentate ligand through the pyridinic nitrogen of the benzimidazole ring and the oxygen atom of the sulfoxide group, forming a five-membered ring chelate. Electronic, Mössbauer, and EPR spectra together with magnetic measurements indicate a distorted octahedral geometry around the metal ions, where the coordination sphere is completed by two water molecules. SEM and XRPD were used to characterize the morphology and the crystal nature of the complexes. The most favorable conformation for the Fe(III)-OMZ and Co(II)-OMZ complexes was obtained by DFT calculations by using B3LYP/6-31G(d)&LanL2DZ//B3LYP/3-21G(d)&LanL2DZ basis set. Studies of solubility along with the antibacterial activity against Helicobacter pylori for OMZ and its Co(II) and Fe(III) complexes are also reported. Free OMZ and both metal complexes showed antibacterial activity against H. pylori. Co(II)-OMZ presented a minimal inhibitory concentration ˜32 times lower than that of OMZ and ˜65 lower than Fe(III)-OMZ, revealing its promising potential use for the treatment of gastric pathologies associated with the Gram negative bacteria. The morphological changes observed in the cell membrane of the bacteria after the incubation with the metal-complexes were also analyzed by SEM microscopy. The antimicrobial activity of the complexes was proved by the viability test.
Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M
2017-09-07
A theoretical study, involving the calculation of reaction enthalpies, activation energies, mechanisms, and rate coefficients, was made of the reaction of hydroxyl radicals with methyl nitrate, an important process for methyl nitrate removal in the earth's atmosphere. Four reaction channels were considered: formation of H 2 O + CH 2 ONO 2 , CH 3 OOH + NO 2 , CH 3 OH + NO 3 , and CH 3 O + HNO 3 . For all channels, geometry optimization and frequency calculations were performed at the M06-2X/6-31+G** level, while relative energies were improved at the UCCSD(T*)-F12/CBS level. The major channel is found to be the H abstraction channel, to give the products H 2 O + CH 2 ONO 2 . The reaction enthalpy (ΔH 298 K RX ) of this channel is computed as -17.90 kcal mol -1 . Although the other reaction channels are also exothermic, their reaction barriers are high (>24 kcal mol -1 ), and therefore these reactions do not contribute to the overall rate coefficient in the temperature range considered (200-400 K). Pathways via three transition states were identified for the H abstraction channel. Rate coefficients were calculated for these pathways at various levels of variational transition state theory including tunneling. The results obtained are used to distinguish between two sets of experimental rate coefficients, measured in the temperature range of 200-400 K, one of which is approximately an order of magnitude greater than the other. This comparison, as well as the temperature dependence of the computed rate coefficients, shows that the lower experimental values are favored. The implications of the results to atmospheric chemistry are discussed.
Yan, Qing; Gao, Xu; Huang, Lei; Gan, Xiu-Mei; Zhang, Yi-Xin; Chen, You-Peng; Peng, Xu-Ya; Guo, Jin-Song
2014-03-01
The occurrence and fate of twenty-one pharmaceutically active compounds (PhACs) were investigated in different steps of the largest wastewater treatment plant (WWTP) in Southwest China. Concentrations of these PhACs were determined in both wastewater and sludge phases by a high-performance liquid chromatography coupled with electrospray ionization tandem mass spectrometry. Results showed that 21 target PhACs were present in wastewater and 18 in sludge. The calculated total mass load of PhACs per capita to the influent, the receiving water and sludge were 4.95mgd(-1)person(-1), 889.94μgd(-1)person(-1) and 78.57μgd(-1)person(-1), respectively. The overall removal efficiency of the individual PhACs ranged from "negative removal" to almost complete removal. Mass balance analysis revealed that biodegradation is believed to be the predominant removal mechanism, and sorption onto sludge was a relevant removal pathway for quinolone antibiotics, azithromycin and simvastatin, accounting for 9.35-26.96% of the initial loadings. However, the sorption of the other selected PhACs was negligible. The overall pharmaceutical consumption in Chongqing, China, was back-calculated based on influent concentration by considering the pharmacokinetics of PhACs in humans. The back-estimated usage was in good agreement with usage of ofloxacin (agreement ratio: 72.5%). However, the back-estimated usage of PhACs requires further verification. Generally, the average influent mass loads and back-calculated annual per capita consumption of the selected antibiotics were comparable to or higher than those reported in developed countries, while the case of other target PhACs was opposite. Copyright © 2013 Elsevier Ltd. All rights reserved.
Essawy, Amr A.; Afifi, Manal A.; Moustafa, H.; El-Medani, S. M.
2014-10-01
The complexes of Sm(III) and Tb(III) with 2-aminobenzoic acid (anthranilic acid, AA) and 2-amino-5-chlorobenzoic acid (5-chloroanthranilic acid, AACl) were synthesized and characterized based on elemental analysis, IR and mass spectroscopy. The data are in accordance with 1:3 [Metal]:[Ligand] ratio. On the basis of the IR analysis, it was found that the metals were coordinated to bidentate anthranilic acid via the ionised oxygen of the carboxylate group and to the nitrogen of amino group. While in 5-chloroanthranilic acid, the metals were coordinated oxidatively to the bidentate carboxylate group without bonding to amino group; accordingly, a chlorine-affected coordination and reactivity-diversity was emphasized. Thermal analyses (TGA) and biological activity of the complexes were also investigated. Density Functional Theory (DFT) calculations at the B3LYP/6-311++G (d,p)_ level of theory have been carried out to investigate the equilibrium geometry of the ligand. The optimized geometry parameters of the complexes were evaluated using SDDALL basis set. Moreover, total energy, energy of HOMO and LUMO and Mullikan atomic charges were calculated. In addition, dipole moment and orientation have been performed and discussed.
Energy Technology Data Exchange (ETDEWEB)
Fertitta, E.; Paulus, B. [Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin (Germany); Barcza, G.; Legeza, Ö. [Strongly Correlated Systems “Lendület” Research Group, Wigner Research Centre for Physics, P.O. Box 49, Budapest (Hungary)
2015-09-21
The method of increments (MoI) has been employed using the complete active space formalism in order to calculate the dissociation curve of beryllium ring-shaped clusters Be{sub n} of different sizes. Benchmarks obtained through different quantum chemical methods including the ab initio density matrix renormalization group were used to verify the validity of the MoI truncation which showed a reliable behavior for the whole dissociation curve. Moreover we investigated the size dependence of the correlation energy at different interatomic distances in order to extrapolate the values for the periodic chain and to discuss the transition from a metal-like to an insulator-like behavior of the wave function through quantum chemical considerations.
International Nuclear Information System (INIS)
Nasrabadi, M.N.; Jalali, M.; Mohammadi, A.
2007-01-01
In this work thermal neutron self-shielding in aqueous bulk samples containing neutron absorbing materials is studied using bulk sample prompt gamma neutron activation analysis (BSPGNAA) with the MCNP code. The code was used to perform three dimensional simulations of a neutron source, neutron detector and sample of various material compositions. The MCNP model was validated against experimental measurements of the neutron flux performed using a BF 3 detector. Simulations were performed to predict thermal neutron self-shielding in aqueous bulk samples containing neutron absorbing solutes. In practice, the MCNP calculations are combined with experimental measurements of the relative thermal neutron flux over the sample's surface, with respect to a reference water sample, to derive the thermal neutron self-shielding within the sample. The proposed methodology can be used for the determination of the elemental concentration of unknown aqueous samples by BSPGNAA where knowledge of the average thermal neutron flux within the sample volume is required
International Nuclear Information System (INIS)
Cierjacks, S.W.; Oblozinsky, P.; Kelzenberg, S.; Rzehorz, B.
1993-01-01
A new algorithm and three major nuclear data libraries were developed for the kinematically complete treatment of sequential (x,n) reactions in fusion material activation calculations. The new libraries include data for virtually all isotopes with Z ≤ 84 (A ≤ 210) and half-lives exceeding 1 day; primary neutron energies E n 3 He, and α with energies E x < 24 MeV. While production cross sections of charged particles for primary (n,x) reactions can be deduced from the European activation file, the KFKSPEC data file was created for the corresponding normalized charged-particle spectra. The second data file, KFKXN, contains cross sections for secondary (x,n) reactions. The third data file, KFKSTOP, has a complete set of differential ranges for all five aforementioned light charged particles and all elements from hydrogen to uranium. The KFKSPEC and KFKXN libraries are based essentially on nuclear model calculations using the statistical evaporation model superimposed with the pre-equilibrium contribution as implemented in the Lawrence Livermore National Laboratory ALICE code. The KFKSPEC library includes 633 isotopes, of which 55 are in their isomeric states, and contains 63,300 spectra of the (n,x) type with almost 1.5 million data points. The KFKXN library also includes 633 isotopes and contains all (x,n) and partly (x,2n) cross sections for 4431 reactions with ∼ 106,000 data points. The KFKSTOP library is considered complete and has 11,040 data points. 42 refs., 2 figs., 4 tabs
International Nuclear Information System (INIS)
Farah, Jad
2011-01-01
To optimize the monitoring of female workers using in vivo spectrometry measurements, it is necessary to correct the typical calibration coefficients obtained with the Livermore male physical phantom. To do so, numerical calibrations based on the use of Monte Carlo simulations combined with anthropomorphic 3D phantoms were used. Such computational calibrations require on the one hand the development of representative female phantoms of different size and morphologies and on the other hand rapid and reliable Monte Carlo calculations. A library of female torso models was hence developed by fitting the weight of internal organs and breasts according to the body height and to relevant plastic surgery recommendations. This library was next used to realize a numerical calibration of the AREVA NC La Hague in vivo counting installation. Moreover, the morphology-induced counting efficiency variations with energy were put into equation and recommendations were given to correct the typical calibration coefficients for any monitored female worker as a function of body height and breast size. Meanwhile, variance reduction techniques and geometry simplification operations were considered to accelerate simulations. Furthermore, to determine the activity mapping in the case of complex contaminations, a method that combines Monte Carlo simulations with in vivo measurements was developed. This method consists of realizing several spectrometry measurements with different detector positioning. Next, the contribution of each contaminated organ to the count is assessed from Monte Carlo calculations. The in vivo measurements realized at LEDI, CIEMAT and KIT have demonstrated the effectiveness of the method and highlighted the valuable contribution of Monte Carlo simulations for a more detailed analysis of spectrometry measurements. Thus, a more precise estimate of the activity distribution is given in the case of an internal contamination. (author)
Smiljanić, J.; Žeželj, M.; Milanović, V.; Radovanović, J.; Stanković, I.
2014-03-01
A strong magnetic field applied along the growth direction of a quantum cascade laser (QCL) active region gives rise to a spectrum of discrete energy states, the Landau levels. By combining quantum engineering of a QCL with a static magnetic field, we can selectively inhibit/enhance non-radiative electron relaxation process between the relevant Landau levels of a triple quantum well and realize a tunable surface emitting device. An efficient numerical algorithm implementation is presented of optimization of GaAs/AlGaAs QCL region parameters and calculation of output properties in the magnetic field. Both theoretical analysis and MATLAB implementation are given for LO-phonon and interface roughness scattering mechanisms on the operation of QCL. At elevated temperatures, electrons in the relevant laser states absorb/emit more LO-phonons which results in reduction of the optical gain. The decrease in the optical gain is moderated by the occurrence of interface roughness scattering, which remains unchanged with increasing temperature. Using the calculated scattering rates as input data, rate equations can be solved and population inversion and the optical gain obtained. Incorporation of the interface roughness scattering mechanism into the model did not create new resonant peaks of the optical gain. However, it resulted in shifting the existing peaks positions and overall reduction of the optical gain. Catalogue identifier: AERL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERL_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 37763 No. of bytes in distributed program, including test data, etc.: 2757956 Distribution format: tar.gz Programming language: MATLAB. Computer: Any capable of running MATLAB version R2010a or higher. Operating system: Any platform
Slavova-Kazakova, Adriana K; Angelova, Silvia E; Veprintsev, Timur L; Denev, Petko; Fabbri, Davide; Dettori, Maria Antonietta; Kratchanova, Maria; Naumov, Vladimir V; Trofimov, Aleksei V; Vasil’ev, Rostislav F
2015-01-01
Summary This study compares the ability to scavenge different peroxyl radicals and to act as chain-breaking antioxidants of monomers related to curcumin (1): dehydrozingerone (2), zingerone (3), (2Z,5E)-ethyl 2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-oxohexa-2,5-dienoate (4), ferulic acid (5) and their corresponding C 2-symmetric dimers 6–9. Four models were applied: model 1 – chemiluminescence (CL) of a hydrocarbon substrate used for determination of the rate constants (k A) of the reactions of the antioxidants with peroxyl radicals; model 2 – lipid autoxidation (lipidAO) used for assessing the chain-breaking antioxidant efficiency and reactivity; model 3 – oxygen radical absorbance capacity (ORAC), which yields the activity against peroxyl radicals generated by an azoinitiator; model 4 – density functional theory (DFT) calculations at UB3LYP/6-31+G(d,p) level, applied to explain the structure–activity relationship. Dimers showed 2–2.5-fold higher values of k A than their monomers. Model 2 gives information about the effects of the side chains and revealed much higher antioxidant activity for monomers and dimers with α,β-unsaturated side chains. Curcumin and 6 in fact are dimers of the same monomer 2. We conclude that the type of linkage between the two “halves” by which the molecule is made up does not exert influence on the antioxidant efficiency and reactivity of these two dimers. The dimers and the monomers demonstrated higher activity than Trolox (10) in aqueous medium (model 3). A comparison of the studied compounds with DL-α-tocopherol (11), Trolox and curcumin is made. All dimers are characterized through lower bond dissociation enthalpies (BDEs) than their monomers (model 4), which qualitatively supports the experimental results. PMID:26425195
Directory of Open Access Journals (Sweden)
Adriana K. Slavova-Kazakova
2015-08-01
Full Text Available This study compares the ability to scavenge different peroxyl radicals and to act as chain-breaking antioxidants of monomers related to curcumin (1: dehydrozingerone (2, zingerone (3, (2Z,5E-ethyl 2-hydroxy-6-(4-hydroxy-3-methoxyphenyl-4-oxohexa-2,5-dienoate (4, ferulic acid (5 and their corresponding C2-symmetric dimers 6–9. Four models were applied: model 1 – chemiluminescence (CL of a hydrocarbon substrate used for determination of the rate constants (kA of the reactions of the antioxidants with peroxyl radicals; model 2 – lipid autoxidation (lipidAO used for assessing the chain-breaking antioxidant efficiency and reactivity; model 3 – oxygen radical absorbance capacity (ORAC, which yields the activity against peroxyl radicals generated by an azoinitiator; model 4 – density functional theory (DFT calculations at UB3LYP/6-31+G(d,p level, applied to explain the structure–activity relationship. Dimers showed 2–2.5-fold higher values of kA than their monomers. Model 2 gives information about the effects of the side chains and revealed much higher antioxidant activity for monomers and dimers with α,β-unsaturated side chains. Curcumin and 6 in fact are dimers of the same monomer 2. We conclude that the type of linkage between the two “halves” by which the molecule is made up does not exert influence on the antioxidant efficiency and reactivity of these two dimers. The dimers and the monomers demonstrated higher activity than Trolox (10 in aqueous medium (model 3. A comparison of the studied compounds with DL-α-tocopherol (11, Trolox and curcumin is made. All dimers are characterized through lower bond dissociation enthalpies (BDEs than their monomers (model 4, which qualitatively supports the experimental results.
Slavova-Kazakova, Adriana K; Angelova, Silvia E; Veprintsev, Timur L; Denev, Petko; Fabbri, Davide; Dettori, Maria Antonietta; Kratchanova, Maria; Naumov, Vladimir V; Trofimov, Aleksei V; Vasil'ev, Rostislav F; Delogu, Giovanna; Kancheva, Vessela D
2015-01-01
This study compares the ability to scavenge different peroxyl radicals and to act as chain-breaking antioxidants of monomers related to curcumin (1): dehydrozingerone (2), zingerone (3), (2Z,5E)-ethyl 2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-4-oxohexa-2,5-dienoate (4), ferulic acid (5) and their corresponding C 2-symmetric dimers 6-9. Four models were applied: model 1 - chemiluminescence (CL) of a hydrocarbon substrate used for determination of the rate constants (k A) of the reactions of the antioxidants with peroxyl radicals; model 2 - lipid autoxidation (lipidAO) used for assessing the chain-breaking antioxidant efficiency and reactivity; model 3 - oxygen radical absorbance capacity (ORAC), which yields the activity against peroxyl radicals generated by an azoinitiator; model 4 - density functional theory (DFT) calculations at UB3LYP/6-31+G(d,p) level, applied to explain the structure-activity relationship. Dimers showed 2-2.5-fold higher values of k A than their monomers. Model 2 gives information about the effects of the side chains and revealed much higher antioxidant activity for monomers and dimers with α,β-unsaturated side chains. Curcumin and 6 in fact are dimers of the same monomer 2. We conclude that the type of linkage between the two "halves" by which the molecule is made up does not exert influence on the antioxidant efficiency and reactivity of these two dimers. The dimers and the monomers demonstrated higher activity than Trolox (10) in aqueous medium (model 3). A comparison of the studied compounds with DL-α-tocopherol (11), Trolox and curcumin is made. All dimers are characterized through lower bond dissociation enthalpies (BDEs) than their monomers (model 4), which qualitatively supports the experimental results.
Romanets, Y; Kadi, Y; Luis, R; Goncalves, I F; Tecchio, L; Kharoua, C; Vaz, P; Ene, D; David, J C; Rocca, R; Negoita, F
2010-01-01
One of the objectives of the EURISOL (EURopean Isotope Separation On-Line Radioactive Ion Beam) Design Study consisted of providing a safe and reliable facility layout and design for the following operational parameters and characteristics: (a) a 4 MW proton beam of 1 GeV energy impinging on a mercury target (the converter); (b) high neutron fluxes (similar to 3 x 10(16) neutrons/s) generated by spallation reactions of the protons impinging in the converter and (c) fission rate on fissile U-235 targets in excess of 10(15) fissions/s. In this work, the state-of-the-art Monte Carlo codes MCNPX (Pelowitz, 2005) and FLUKA (Vlachoudis, 2009; Ferrari et al., 2008) were used to characterize the neutronics performance and to perform the shielding assessment (Herrera-Martinez and Kadi, 2006; Cornell, 2003) of the EURISOLTarget Unit and to provide estimations of dose rate and activation of different components, in view of the radiation safety assessment of the facility. Dosimetry and activation calculations were perfor...
International Nuclear Information System (INIS)
Atchison, F.
1998-09-01
The PSIMECX library contains calculated nuclide production cross-sections from neutron-induced reactions in the energy range about 2 to 800 MeV in the following 72 stable isotopes of 24 elements: 12 C, 13 C, 16 O, 17 O, 18 O, 23 Na, 24 Mg, 25 Mg, 26 Mg, 27 Al, 28 Si, 29 Si, 30 Si, 31 P, 32 S, 33 S, 34 S, 36 S, 35 Cl, 37 Cl, 39 K, 40 K, 41 K, 40 Ca, 42 Ca, 43 Ca, 44 Ca, 46 Ca, 48 Ca, 46 Ti, 47 Ti, 48 Ti, 49 Ti, 50 Ti, 50 V, 51 V, 50 Cr, 52 Cr, 53 Cr, 54 Cr, 55 Mn, 54 Fe, 56 Fe, 57 Fe, 58 Fe, 58 Ni, 60 Ni, 61 Ni, 62 Ni, 64 Ni, 63 Cu, 65 Cu, 64 Zn, 66 Zn, 67 Zn, 68 Zn, 70 Zn, 92 Mo, 94 Mo, 95 Mo, 96 Mo, 97 Mo, 98 Mo, 100 Mo, 121 Sb, 123 Sb, 204 Pb, 206 Pb, 207 Pb, 208 Pb, 232 Th and 238 U. The energy range covers essentially all transmutation channels other than capture. The majority of the selected elements are principal constituents of normal materials of construction used in and around accelerator facilities and the library is, first and foremost, designed to be a tool for the estimation of their activation in wide-band neutron fields. This second report, of a series of three, describes and discusses the calculational methods used for the stable isotopes up to and including 123 Sb. The library itself has been described in the first report of the series and the treatment for the heavy nuclei is given in the third. (author)
Energy Technology Data Exchange (ETDEWEB)
Mein, S [Duke University Medical Physics Graduate Program (United States); Gunasingha, R [Department of Radiation Safety, Duke University Medical Center (United States); Nolan, M [Department of Clinical Sciences, College of Veterinary Medicine, North Carolina State University (United States); Oldham, M; Adamson, J [Department of Radiation Oncology, Duke University Medical Center (United States)
2016-06-15
Purpose: X-PACT is an experimental cancer therapy where kV x-rays are used to photo-activate anti-cancer therapeutics through phosphor intermediaries (phosphors that absorb x-rays and re-radiate as UV light). Clinical trials in pet dogs are currently underway (NC State College of Veterinary Medicine) and an essential component is the ability to model the kV dose in these dogs. Here we report the commissioning and characterization of a Monte Carlo (MC) treatment planning simulation tool to calculate X-PACT radiation doses in canine trials. Methods: FLUKA multi-particle MC simulation package was used to simulate a standard X-PACT radiation treatment beam of 80kVp with the Varian OBI x-ray source geometry. The beam quality was verified by comparing measured and simulated attenuation of the beam by various thicknesses of aluminum (2–4.6 mm) under narrow beam conditions (HVL). The beam parameters at commissioning were then corroborated using MC, characterized and verified with empirically collected commissioning data, including: percent depth dose curves (PDD), back-scatter factors (BSF), collimator scatter factor(s), and heel effect, etc. All simulations were conducted for N=30M histories at M=100 iterations. Results: HVL and PDD simulation data agreed with an average percent error of 2.42%±0.33 and 6.03%±1.58, respectively. The mean square error (MSE) values for HVL and PDD (0.07% and 0.50%) were low, as expected; however, longer simulations are required to validate convergence to the expected values. Qualitatively, pre- and post-filtration source spectra matched well with 80kVp references generated via SPEKTR software. Further validation of commissioning data simulation is underway in preparation for first-time 3D dose calculations with canine CBCT data. Conclusion: We have prepared a Monte Carlo simulation capable of accurate dose calculation for use with ongoing X-PACT canine clinical trials. Preliminary results show good agreement with measured data and hold
Fukamizo, T; Juffer, A H; Vogel, H J; Honda, Y; Tremblay, H; Boucher, I; Neugebauer, W A; Brzezinski, R
2000-08-18
Based on the crystal structure of chitosanase from Streptomyces sp. N174, we have calculated theoretical pK(a) values of the ionizable groups of this protein using a combination of the boundary element method and continuum electrostatics. The pK(a) value obtained for Arg(205), which is located in the catalytic cleft, was abnormally high (>20.0), indicating that the guanidyl group may interact strongly with nearby charges. Chitosanases possessing mutations in this position (R205A, R205H, and R205Y), produced by Streptomyces lividans expression system, were found to have less than 0.3% of the activity of the wild type enzyme and to possess thermal stabilities 4-5 kcal/mol lower than that of the wild type protein. In the crystal structure, the Arg(205) side chain is in close proximity to the Asp(145) side chain (theoretical pK(a), -1.6), which is in turn close to the Arg(190) side chain (theoretical pK(a), 17.7). These theoretical pK(a) values are abnormal, suggesting that both of these residues may participate in the Arg(205) interaction network. Activity and stability experiments using Asp(145)- and Arg(190)-mutated chitosanases (D145A and R190A) provide experimental data supporting the hypothesis derived from the theoretical pK(a) data and prompt the conclusion that Arg(205) forms a strong interaction network with Asp(145) and Arg(190) that stabilizes the catalytic cleft.
Directory of Open Access Journals (Sweden)
Yuzhen Niu
Full Text Available As a promising target for the treatment of lung cancer, the MutT Homolog 1 (MTH1 protein can be inhibited by crizotinib. A recent work shows that the inhibitory potency of (S-crizotinib against MTH1 is about 20 times over that of (R-crizotinib. But the detailed molecular mechanism remains unclear. In this study, molecular dynamics (MD simulations and free energy calculations were used to elucidate the mechanism about the effect of chirality of crizotinib on the inhibitory activity against MTH1. The binding free energy of (S-crizotinib predicted by the Molecular Mechanics/Generalized Born Surface Area (MM/GBSA and Adaptive biasing force (ABF methodologies is much lower than that of (R-crizotinib, which is consistent with the experimental data. The analysis of the individual energy terms suggests that the van der Waals interactions are important for distinguishing the binding of (S-crizotinib and (R-crizotinib. The binding free energy decomposition analysis illustrated that residues Tyr7, Phe27, Phe72 and Trp117 were important for the selective binding of (S-crizotinib to MTH1. The adaptive biasing force (ABF method was further employed to elucidate the unbinding process of (S-crizotinib and (R-crizotinib from the binding pocket of MTH1. ABF simulation results suggest that the reaction coordinates of the (S-crizotinib from the binding pocket is different from (R-crizotinib. The results from our study can reveal the details about the effect of chirality on the inhibition activity of crizotinib to MTH1 and provide valuable information for the design of more potent inhibitors.
Rahman, Md Sajjadur; Hossain, Syed Mohammod; Rahman, Mir Tamzid; Halim, Mohammad A; Ishtiak, Mohammad Niaz; Kabir, Mahbub
2017-11-08
Leaching of toxic metals from fertilizers is a growing concern in an agricultural country like Bangladesh due to the serious consequences in health and food chain. Fertilizers used in farming fields and nurseries (plant sales outlet) in the mid-southern part of Bangladesh were collected for the determination of toxic metals. This study employed the neutron activation method and a relative standardization approach. Three standard/certified reference materials, namely NIST coal fly ash 1633b, IAEA-Soil-7, and IAEA-SL-1 (lake sediment), were considered for elemental quantification. Concentration of As (2.63-16.73 mg/kg), Cr (40.93-261.77 mg/kg), Sb (0.47-63.58 mg/kg), Th (1.44-19.16 mg/kg), and U (1.90-209.41 mg/kg) were determined in fertilizers. High concentrations of Cr, Sb, and U were detected in some compost and phosphate fertilizers (TSP and diammonium phosphate (DAP)) in comparison with the IAEA/European market standard and other studies. Quantum mechanical calculations were performed to understand the molecular level interaction of CrO 3 , Sb 2 O 3 , and AsO 3 , with DAP by employing density functional theory with the B3LYP/SDD level of theory. Our results indicated that CrO 3 and Sb 2 O 3 have strong binding affinity with DAP compared to AsO 3 , which supports the experimental results. These compounds attached to the phosphate group through covalent-like bonding with oxygen. The frontier molecular orbital calculation indicated that HOMO-LUMO gap of the AsO 3 -DAP (5.46 eV) and Sb 2 O 3 -DAP (6.48 eV) complexes are relatively lower than the CrO 3 -DAP, which indicates that As and Sb oxides are chemically more prone to attach with the phosphate group of DAP fertilizer.
Energy Technology Data Exchange (ETDEWEB)
Atchison, F.
1998-09-01
The PSIMECX library contains calculated nuclide production cross-sections from neutron-induced reactions in the energy range about 2 to 800 MeV in the following 72 stable isotopes of 24 elements: {sup 12}C, {sup 13}C, {sup 16}O, {sup 17}O, {sup 18}O, {sup 23}Na, {sup 24}Mg, {sup 25}Mg, {sup 26}Mg, {sup 27}Al, {sup 28}Si, {sup 29}Si, {sup 30}Si, {sup 31}P, {sup 32}S, {sup 33}S, {sup 34}S, {sup 36}S, {sup 35}Cl, {sup 37}Cl, {sup 39}K, {sup 40}K, {sup 41}K, {sup 40}Ca, {sup 42}Ca, {sup 43}Ca, {sup 44}Ca, {sup 46}Ca, {sup 48}Ca, {sup 46}Ti, {sup 47}Ti, {sup 48}Ti, {sup 49}Ti, {sup 50}Ti, {sup 50}V, {sup 51}V, {sup 50}Cr, {sup 52}Cr, {sup 53}Cr, {sup 54}Cr, {sup 55}Mn, {sup 54}Fe, {sup 56}Fe, {sup 57}Fe, {sup 58}Fe, {sup 58}Ni, {sup 60}Ni, {sup 61}Ni, {sup 62}Ni, {sup 64}Ni, {sup 63}Cu, {sup 65}Cu, {sup 64}Zn, {sup 66}Zn, {sup 67}Zn, {sup 68}Zn, {sup 70}Zn, {sup 92}Mo, {sup 94}Mo, {sup 95}Mo, {sup 96}Mo, {sup 97}Mo, {sup 98}Mo, {sup 100}Mo, {sup 121}Sb, {sup 123}Sb, {sup 204}Pb, {sup 206}Pb, {sup 207}Pb, {sup 208}Pb, {sup 232}Th and {sup 238}U. The energy range covers essentially all transmutation channels other than capture. The majority of the selected elements are principal constituents of normal materials of construction used in and around accelerator facilities and the library is, first and foremost, designed to be a tool for the estimation of their activation in wide-band neutron fields. This second report, of a series of three, describes and discusses the calculational methods used for the stable isotopes up to and including {sup 123}Sb. The library itself has been described in the first report of the series and the treatment for the heavy nuclei is given in the third. (author)
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)
International Nuclear Information System (INIS)
Ouyang, Bing; Xue, Jia-Dan; Zheng, Xuming; Fang, Wei-Hai
2014-01-01
The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S 2 (A′), S 6 (A′), and S 7 (A′) excited states were studied by using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The UV absorption bands of PITC were assigned. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared measurements, the density-functional theory computations, and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohexane, acetonitrile, and methanol solvents were, respectively, obtained at 299.1, 282.4, 266.0, 252.7, 228.7, 217.8, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PITC. The results indicated that the structural dynamics in the S 2 (A′), S 6 (A′), and S 7 (A′) excited states were very different. The conical intersection point CI(S 2 /S 1 ) were predicted to play important role in the low-lying excited state decay dynamics. Two major decay channels were predicted for PITC upon excitation to the S 2 (A′) state: the radiative S 2,min → S 0 transition and the nonradiative S 2 → S 1 internal conversion via CI(S 2 /S 1 ). The differences in the decay dynamics between methyl isothiocyanate and PITC in the first light absorbing excited state were discussed. The role of the intersystem crossing point ISC(S 1 /T 1 ) in the excited state decay dynamics of PITC is evaluated
Energy Technology Data Exchange (ETDEWEB)
Endres, Janis; Eberhardt, Holger
2017-10-15
Within the scope of work package 5 of this project 3614R03343, basic approaches of calculations for activity limits related to transport regulations have been developed fur- ther. Firstly, the calculation tool BerQATrans has been upgraded. This tool has been developed in order to calculate Q- and A-values according to the current Q-system. Secondly, an international working group has been supported that is currently reviewing the current Q-system on the basis of new nuclear data from ICRP 107 and conversion coefficients from ICRP 116. Furthermore, the calculation method is under review regarding state of the art Monte-Carlo simulation tools. Hence, GRS started the development of a code for calculating Q- and A{sub 1}-values based on this new basis. First preliminary results as well as discussions are presented in this report.
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,…
Stoneburner, Samuel J.; Shen, Jun; Ajala, Adeayo O.; Piecuch, Piotr; Truhlar, Donald G.; Gagliardi, Laura
2017-10-01
Singlet-triplet gaps in diradical organic π-systems are of interest in many applications. In this study, we calculate them in a series of molecules, including cyclobutadiene and its derivatives and cyclopentadienyl cation, by using correlated participating orbitals within the complete active space (CAS) and restricted active space (RAS) self-consistent field frameworks, followed by second-order perturbation theory (CASPT2 and RASPT2). These calculations are evaluated by comparison with the results of doubly electron-attached (DEA) equation-of-motion (EOM) coupled-cluster (CC) calculations with up to 4-particle-2-hole (4p-2h) excitations. We find active spaces that can accurately reproduce the DEA-EOMCC(4p-2h) data while being small enough to be applicable to larger organic diradicals.
International Nuclear Information System (INIS)
Adamson, S; Astapenko, V; Chernysheva, I; Chorkov, V; Deminsky, M; Demchenko, G; Demura, A; Demyanov, A; Dyatko, N; Eletzkii, A; Knizhnik, A; Kochetov, I; Napartovich, A; Rykova, E; Sukhanov, L; Umanskii, S; Vetchinkin, A; Zaitsevskii, A; Potapkin, B
2007-01-01
Present-day computational techniques provide a possibility of evaluating properties of macrosystems using ab initio quantum chemistry and theories of elementary processes. Physical and chemical phenomena on very different timescales have to be taken into account (excitation, emission, chemical reactions, diffusion) at different levels of refining. This refining covers a very wide region of parameters starting from the structure of species up to the macro chemical mechanism of their conversion. This multilevel approach is described in detail in the paper and includes interaction and data transfer between different levels of phenomena description. In the framework of the approach, unknown properties of molecules, ions and atoms (structure, potential energy curves, transition dipole moments) are calculated based on quantum-chemical methods. The calculation results are used to evaluate rate characteristics of physical and chemical processes. The developed kinetic state-to-state scheme is then used to calculate the macro properties of the system under investigation. As an example of the multilevel approach, the emission properties of the Ar-GaI 3 positive column discharge plasma were calculated using the Chemical Work Bench computational environment. The calculations yield the electron energy balance and emission efficiency as functions of plasma parameters
Directory of Open Access Journals (Sweden)
Dmitriy V. Dianov
2016-01-01
Full Text Available Scientific and technical activity is part of development work. Is very important to plan scientic and technical activities. The article discusses the types of reports, calculation of statistical indicators, built charts and diagrams. These data will help to analyze the execution plans. Statistical indicators can be used in the Ministry of internal Affairs of the Russian Federation and other departments.
Group I Paks Promote Skeletal Myoblast Differentiation In Vivo and In Vitro
DEFF Research Database (Denmark)
Joseph, Giselle A; Lu, Min; Radu, Maria
2017-01-01
fusion in Drosophila We report that both Pak1 and Pak2 are activated during mammalian myoblast differentiation. One pathway of activation is initiated by N-cadherin ligation and involves the cadherin coreceptor Cdo with its downstream effector, Cdc42. Individual genetic deletion of Pak1 and Pak2 in mice....... Furthermore, primary myoblasts lacking Pak1 and Pak2 display delayed expression of myogenic differentiation markers and myotube formation. These results identify Pak1 and Pak2 as redundant regulators of myoblast differentiation in vitro and in vivo and as components of the promyogenic Ncad/Cdo/Cdc42 signaling...
Kostinskiy, Sergey S.; Troitskiy, Anatoly I.
2016-01-01
This article deals with the problem of calculating the additional real-power losses in double-wound supply transformers with voltage class 6 (10)/0,4 kV, caused by unbalanced active inductive load connected in a star connection with an insulated neutral. When solving the problem, authors used the theory of electric circuits, method of balanced…
Harb, Moussab
2013-01-01
), TiO(2-x)Sex (containing Se2- species), and TiO(2-x)Se2x (containing Se2 2- species) reveal significant enhanced visible-light optical absorption spectra with new absorption features appearing at 500, 600, and 690 nm, respectively. Our calculated
Czech Academy of Sciences Publication Activity Database
Chalupský, Jakub; Rokob, Tibor András; Kurashige, Y.; Yanai, T.; Solomon, E. I.; Rulíšek, Lubomír; Srnec, Martin
2014-01-01
Roč. 136, č. 45 (2014), s. 15977-15991 ISSN 0002-7863 R&D Projects: GA ČR(CZ) GA14-31419S Institutional support: RVO:61388963 ; RVO:61388955 Keywords : DMRG-CASPT2 * ab initio calculations * reaction mechanisms Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 12.113, year: 2014
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,...
Czech Academy of Sciences Publication Activity Database
Banáš, Pavel; Rulíšek, Lubomír; Hánošová, V.; Svozil, Daniel; Walter, N.G.; Šponer, Jiří; Otyepka, Michal
2008-01-01
Roč. 112, č. 35 (2008), s. 11177-11187 ISSN 1520-6106 R&D Projects: GA MŠk LC512; GA MŠk(CZ) LC06030; GA AV ČR(CZ) IAA400040802; GA AV ČR 1QS500040581 Grant - others:NIH(US) GM62357 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50040507; CEZ:AV0Z50040702 Keywords : HDV ribozyme * catalysis * QM/MM calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.189, year: 2008
Hudson, Brian D.; George, Ashley R.; Ford, Martyn G.; Livingstone, David J.
1992-04-01
Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study.
DEFF Research Database (Denmark)
Jensen Hansen, Inger Marie; Asmussen Andreasen, Rikke; Antonsen, Steen
Background/Purpose: The threshold for reporting of C-reactive protein (CRP) differs from laboratory to laboratory. Moreover, CRP values are affected by the intra individual biological variability.[1] With respect to disease activity score in 28 joints (DAS28) and Rheumatoid Arthritis (RA), precise...... threshold for reporting CRP is important due to the direct effects of CRP on calculating DAS28, patient classification and subsequent treatment decisions[2] Methods: This study consists of two sections: a theoretical consideration discussing the performance of CRP in calculating DAS28 with regard...... to the biological variation and reporting limit for CRP and a cross sectional study of all RA patients from our department (n=876) applying our theoretical results. In the second section, we calculate DAS28 twice with actual CRP and CRP=9, the latter to elucidate the positive consequences of changing the lower...
DEFF Research Database (Denmark)
Jensen Hansen, Inger Marie; Asmussen Andreasen, Rikke; Antonsen, Steen
2016-01-01
Background/Purpose: The threshold for reporting of C-reactive protein (CRP) differs from laboratory to laboratory. Moreover, CRP values are affected by the intra individual biological variability.[1] With respect to disease activity score in 28 joints (DAS28) and Rheumatoid Arthritis (RA), precise...... threshold for reporting CRP is important due to the direct effects of CRP on calculating DAS28, patient classification and subsequent treatment decisions[2] Methods: This study consists of two sections: a theoretical consideration discussing the performance of CRP in calculating DAS28 with regard...... to the biological variation and reporting limit for CRP and a cross sectional study of all RA patients from our department (n=876) applying our theoretical results. In the second section, we calculate DAS28 twice with actual CRP and CRP=9, the latter to elucidate the positive consequences of changing the lower...
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)
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
Czech Academy of Sciences Publication Activity Database
Hladílková, Jana; Prokop, Z.; Chaloupková, R.; Damborský, J.; Jungwirth, Pavel
2013-01-01
Roč. 117, č. 46 (2013), s. 14329-14335 ISSN 1520-6106 R&D Projects: GA ČR GBP208/12/G016 Grant - others:GA ČR(CZ) GAP207/12/0775 Program:GA Institutional support: RVO:61388963 Keywords : access tunnel * buried active site * catalytic activity * enzyme mechanism * haloalkane dehalogenase * halide ions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.377, year: 2013
International Nuclear Information System (INIS)
Delisle, G.
1980-01-01
The concept of nuclear waste disposal of th of the Federal Republic of Germany calls for the burial of the wastes within a salt formation. A small portion of the wastes will generate heat after the disposal procedure. A temperature rise within the salt formation, in space and time limited, will be the consequence. The temperature change at any point in the near or far field of the disporal area can be calculated with the aid of numerical models. The thermal parameters representative for the bulk material of the Zechstein formation in NW-Germany, on which the calculations are based, will be discussed in detail. The interrelation between the concentration of heat producing wastes in the disposal field and the maximum average temperature in the salt formation will be treated. By defining numerical models, which are based on assumed shapes of a salt dome and a disposal area, the temperature development in the near and far field of a nuclear repository are shown. (orig.) [de
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
Directory of Open Access Journals (Sweden)
Rudolf Naef
2017-12-01
Full Text Available The application of a commonly used computer algorithm based on the group-additivity method for the calculation of the liquid viscosity coefficient at 293.15 K and the activity coefficient at infinite dilution in water at 298.15 K of organic molecules is presented. The method is based on the complete breakdown of the molecules into their constituting atoms, further subdividing them by their immediate neighborhood. A fast Gauss–Seidel fitting method using experimental data from literature is applied for the calculation of the atom groups’ contributions. Plausibility tests have been carried out on each of the calculations using a ten-fold cross-validation procedure which confirms the excellent predictive quality of the method. The goodness of fit (Q2 and the standard deviation (σ of the cross-validation calculations for the viscosity coefficient, expressed as log(η, was 0.9728 and 0.11, respectively, for 413 test molecules, and for the activity coefficient log(γ∞ the corresponding values were 0.9736 and 0.31, respectively, for 621 test compounds. The present approach has proven its versatility in that it enabled the simultaneous evaluation of the liquid viscosity of normal organic compounds as well as of ionic liquids.
Marjani, Azam
2016-07-01
For biomolecules and cell particles purification and separation in biological engineering, besides the chromatography as mostly applied process, aqueous two-phase systems (ATPS) are of the most favorable separation processes that are worth to be investigated in thermodynamic theoretically. In recent years, thermodynamic calculation of ATPS properties has attracted much attention due to their great applications in chemical industries such as separation processes. These phase calculations of ATPS have inherent complexity due to the presence of ions and polymers in aqueous solution. In this work, for target ternary systems of polyethylene glycol (PEG4000)-salt-water, thermodynamic investigation for constituent systems with three salts (NaCl, KCl and LiCl) has been carried out as PEG is the most favorable polymer in ATPS. The modified perturbed hard sphere chain (PHSC) equation of state (EOS), extended Debye-Hückel and Pitzer models were employed for calculation of activity coefficients for the considered systems. Four additional statistical parameters were considered to ensure the consistency of correlations and introduced as objective functions in the particle swarm optimization algorithm. The results showed desirable agreement to the available experimental data, and the order of recommendation of studied models is PHSC EOS > extended Debye-Hückel > Pitzer. The concluding remark is that the all the employed models are reliable in such calculations and can be used for thermodynamic correlation/predictions; however, by using an ion-based parameter calculation method, the PHSC EOS reveals both reliability and universality of applications.
Usami, Atsushi; Kashima, Yusei; Marumoto, Shinsuke; Miyazawa, Mitsuo
2013-01-01
In this study, the aroma-active compounds in the dried flower of Malva sylvestris L. were extracted by hydrodistillation and analyzed by gas chromatography-mass spectrometry (GC-MS), and gas chromatography-olfactometry (GC-O) and aroma extraction dilution analysis (AEDA). A light yellow oil with a sweet odor was obtained with a percentage yield of 0.039% (w/w), and 143 volatile compounds (89.86%) were identified by GC-MS. The main compounds were hexadecanoic acid (10.1%), pentacosane (4.8%) and 6,10,14-trimethyl-2-pentadecanone (4.1%). The essential oil consisted mainly of hydrocarbons (25.40%) followed by, alcohols (18.78%), acids (16.66%), ethers (5.01%) ketones (7.28%), esters(12.43%), aldehydes (2.30%) and others (2.00%). Of these compounds, 20 were determined by GC-O and AEDA, to be odor-active (FD (flavor dilution) factor ≥ 1). β-Damascenone (FD = 9, sweet), phenylacetaldehyde (FD = 8, floral, honey-like) and (E)-β-ocimene (FD = 8, spicy) were the most intense aroma-active compounds in M. sylvestris. In order to determine the relative contribution of each of the compounds to the aroma of M. sylvestris, odor activity values (OAVs) were used. β-Damascenone had the highest odor activity values (OAV) (50,700), followed by (E)-β-ionone (15,444) and decanal (3,510). In particular, β-damascenone had a high FD factors, and therefore, this compound was considered to be the main aroma-active components of the essential oil. On the basis of AEDA, OAVs, and sensory evaluation results, β-damascenone is estimated to be the main aroma-active compound of the essential oil.
Directory of Open Access Journals (Sweden)
Firman Menne
2013-07-01
Full Text Available Economic conditions should be viewed as the catalyst for developing the ability to intelligently manage resources so that the people of Indonesia can be out of the condition. Effective management and efficiency is reflected in good planning and good planning requires good information. In order to plan well the utilization of company resources to fold the duplicate spiders, company management requires system information revealed by clearly and precisely the facts relating to the activity. PT Semen Tonasa is a fabrication company doing business in the field of cement industry and produces two types of cement, cement or Portland cement type 1 can (OPC and Portland cement (PPC Pazzolan. The benefits that can be gained if the company implemented the system of Activity-Based Costing are: elimination is obtained more accurate information, among others, to improve the quality of decision making. In the ABC product only burdened costs of resources and activities that are used and does not burdened by the cost of the resources and activities. This method causes the cost per unit of a more stable and consistent with the purposes of the imposition of costs to the product result in activity.
Harb, Moussab
2013-12-05
We report a systematic study on the optoelectronic properties of Se-modified anatase TiO2 investigated by DFT (including the perturbation theory approach DFPT) within the screened coulomb hybrid HSE06 formalism to guarantee accurate band gap and electronic excitation predictions. Various selenium species at substitutional sites for O or Ti, at interstitial sites, as well as at mixed substitutional/interstitial sites are studied. Among the explored structures, Ti(1-2x)O2Se2x (containing Se4+ species), TiO(2-x)Sex (containing Se2- species), and TiO(2-x)Se2x (containing Se2 2- species) reveal significant enhanced visible-light optical absorption spectra with new absorption features appearing at 500, 600, and 690 nm, respectively. Our calculated spectra are found to be in good agreement with those obtained in available experimental works. The band gap narrowing in these materials originates from incorporation of newly occupied electronic levels within 0.5-1.5 eV above the original valence band of TiO 2, leading to new narrowed band gaps of 2.5, 2.0, and 1.8 eV respectively. Our calculations also reveal suitable band positions of Ti (1-2x)O2Se2x and TiO(2-x)Se x for overall water splitting, whereas TiO(2-x)Se 2x shows an unsuitable valence band position for the oxygen evolution reaction. In contrast, the localized electronic character of the new occupied states on the Se 4p orbitals and only on the O 2p orbitals linked to the Se species makes the holes mobility limited in this material and the recombination rate of charge carriers greatly increased in the bulk. © 2013 American Chemical Society.
International Nuclear Information System (INIS)
Noh, Tae Yang; Park, B. G.; Kim, M. S.
2016-01-01
Only delayed gamma heating is considered in this paper. Contribution of the delayed gamma heating is expected to be negligible for the reactor power. For the neutron irradiation, however, the contribution of delayed gamma heating is not negligible issue, and it should be evaluated for safety analysis. Additionally, in the case of temperature-sensitive irradiation targets, the delayed gamma heating should be evaluated precisely. For the HANARO, the delayed gamma heating has been evaluated by modifying the library data of the calculation code or by assuming the heating to be conservative value based on prompt gamma heating. For the method of modifying the library data, however, it should be able to estimate isotopes which contribute to heat generation exactly. And furthermore, it should be concerned to determine modified emission yield of gamma-rays depending on the half-life. For the method of assuming conservative value, it is hard to determine whether the assumed heating value is enough conservative or not. In this study, a methodology for evaluation of nuclear heating by structure materials irradiated for a long time is established with the ORIGEN and MCNP codes. And this method is applied to determine the nuclear heating of the RI capsule in the IR2 irradiation hole in the HANARO. In this paper, the methodology for evaluation of heat generation by irradiated structure materials was established by using the ORIGEN and MCNP codes. From this result, the contribution by farther structures was expected to be negligible. Meanwhile, heat generation by delayed gamma-ray was calculated less than 0.03% of heat generation by prompt radiations. The result of this study indicates that there are some remaining issues for the real situation of the neutron irradiation at HANARO.
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
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)
Jordan, P.; May, K.
1977-01-01
For the liquid scintillation measurement of 3 H and 14 C in single- and dual-labelled samples with the same spectrometer settings, which are desirable for routine work, the lower discriminator level of the 14 C channel has to be set down to a value for which the tritium crosstalk α amounts to about 15%. Under these conditions, the short time variations of α are important for the overall attainable precision. A simple method for the automatic computation of drift corrections based on the continuous measurement of a standard sample is presented. Furthermore, for low activities an appreciable improvement of the precision may be achieved by systemetic re-use of the glass vials together with the cumulated measurements of their individual backgrounds. The precision of low activity measurements is also enhanced by correction of background counting rates for quenching
Ahmed, Zeeshan; Zeeshan, Saman; Fleischmann, Pauline; Rössler, Wolfgang; Dandekar, Thomas
2014-01-01
Field studies on arthropod ecology and behaviour require simple and robust monitoring tools, preferably with direct access to an integrated database. We have developed and here present a database tool allowing smart-phone based monitoring of arthropods. This smart phone application provides an easy solution to collect, manage and process the data in the field which has been a very difficult task for field biologists using traditional methods. To monitor our example species, the desert ant Cataglyphis fortis, we considered behavior, nest search runs, feeding habits and path segmentations including detailed information on solar position and azimuth calculation, ant orientation and time of day. For this we established a user friendly database system integrating the Ant-App-DB with a smart phone and tablet application, combining experimental data manipulation with data management and providing solar position and timing estimations without any GPS or GIS system. Moreover, the new desktop application Dataplus allows efficient data extraction and conversion from smart phone application to personal computers, for further ecological data analysis and sharing. All features, software code and database as well as Dataplus application are made available completely free of charge and sufficiently generic to be easily adapted to other field monitoring studies on arthropods or other migratory organisms. The software applications Ant-App-DB and Dataplus described here are developed using the Android SDK, Java, XML, C# and SQLite Database.
Directory of Open Access Journals (Sweden)
A. N. Ostrikov
2015-01-01
Full Text Available Consumer properties of food raw material formed during the heat treatment. New physical, flavoring and aromatic properties of the products of plant origin, formed during drying due to substantial changes in the composition of the raw materia l occurring as a result of biochemical reactions. In the production of dried and roasted products is very important to follow the parameters that contribute to the passage of biochemical processes aimed at creating a product with high nutritional qualities, strong aroma and pleasant taste. We studied the basic kinetics of the drying process of food raw material (in terms of artichoke in a dense interspersed layer, which formed the basis for the rational choice of the drying regime with due consideration of changes in the moisture content of the product are studied. The nature of the effect of the dried product movement hydrodynamic conditions on a layer height and intensity of drying is established. As a result of food raw material drying process kinetics analysis (in terms of artichoke multistep drying regimes were chosen. Analysis of the artichoke particles drying by air, air-steam mixture and superheated steam intensity showed the presence of two parts: the horizontal one and gradually diminishing one. Kinetic laws of the artichoke drying process in a dense interspersed layer were the basis of engineering calculation of dryer with a transporting body in the form of a "traveling wave". Application of the dryer with the transporting body in the form of a "traveling wave" for food raw material drying allow to achieve uniform drying of the product due to the use of soft, gentle regimes of oversleeping while preserving to the utmost particles of the product; to improve the quality of the finished product through the use of interspersed layer that reduces clumping of product to be dried.
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.
Energy Technology Data Exchange (ETDEWEB)
Cabrejas, R. C.; Chebel, G. M.; Fadel, A. M.; Rojo, A. M.; Deluca, G.; Degross, O. J.; Valdivieso, C. M.; Carbejas, M. L.
2006-07-01
Maximum safe activity calculation, that has to be administered for treatment to patients having Differentiated Thyroid Cancer (CADT). No important side effects should be produced. Post treatment evolution was analysed. 23 Dosimetric studies were performed determining blood and whole body uptake curves (CE)during 5 days. Using the MIRDOSE software, the maximum safe activity in the whole body (CE)was calculated. The retained activity in the body (AR), 48 hs. post tracer dose. Should have been less than 2.96 GBq so as to avoid lung fibrosis. 17 patients that received activities<11.1 GBq, had no side effects. Three patients presents special situations: high AR, users in the mouth, and plaque to and leucopenia. This methodology has benefits because AT can be estimated. This was possible for 85% of the patients. When AR was high at 48 hr, AT was diminished to avoid pulmonary lesions. Tumor absorbed dose estimation, will allow the administration of AT>11.1 GBq in the future. (Author)
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.)
Directory of Open Access Journals (Sweden)
Havva Aksu
2008-01-01
Full Text Available Six novel 3-alkyl(aryl-4-(p-nitrobenzoylamino-4,5-dihydro-1H-1,2,4-triazol-5- ones (2a-f were synthesized by the reactions of 3-alkyl(aryl-4-amino-4,5-dihydro-1H- 1,2,4-triazol-5-ones (1a-f with p-nitrobenzoyl chloride and characterized by elemental analyses and IR, 1H-NMR, 13C-NMR and UV spectral data. The newly synthesized compounds 2 were titrated potentiometrically with tetrabutylammonium hydroxide in four non-aqueous solvents such as acetone, isopropyl alcohol, tert-butyl alcohol and N,Ndimethylformamide, and the half-neutralization potential values and the corresponding pKa values were determined for all cases. Thus, the effects of solvents and molecular structure upon acidity were investigated. In addition, isotropic 1H and 13C nuclear magnetic shielding constants of compounds 2 were obtained by the gauge-including-atomic-orbital (GIAO method at the B3LYP density functional level. The geometry of each compound has been optimized using the 6-311G basis set. Theoretical values were compared to the experimental data. Furthermore, these new compounds and five recently reported 3-alkyl-4-(2- furoylamino-4,5-dihydro-1H-1,2,4-triazol-5-ones (3a-c,e,f were screened for their antioxidant activities.
Directory of Open Access Journals (Sweden)
Smaail Radi
2016-08-01
Full Text Available A pyridylpyrazole bearing a hydroxyethyl substituent group has been synthesized by condensation of (Z-4-hydroxy-4-(pyridin-2-ylbut-3-en-2-one with 2-hydroxyethylhydrazine. The compound was well characterized and its structure confirmed by single crystal X-ray diffraction. Density functional calculations have been performed using DFT method with 6-31G* basis set. The HOMO-LUMO energy gap, binding energies and electron deformation densities are calculated at the DFT (BLYP, PW91, PWC level. The electrophilic f(− and nucleophilic f(+ Fukui functions and also the electrophilic and nucleophilic Parr functions are well adapted to find the electrophile and nucleophile centers in the molecule. The title compound has been tested for its DPPH radical scavenging activity which is involved in aging processes, anti-inflammatory, anticancer and wound healing activity. Compound is also found with a significant antioxidant activity, probably due to the ability to donate a hydrogen atom to the DPPH radical.
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
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.
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
Computational system for activity calculation of radiopharmaceuticals
African Journals Online (AJOL)
STORAGESEVER
2008-12-29
Dec 29, 2008 ... 2National Nuclear Energy Commission, Brazil. Accepted 24 October ... radiopharmaceuticals in use around the world with ... ment with a very important aspects: no profits ends. The tool ... The software interface is showed in ...
Energy Technology Data Exchange (ETDEWEB)
Den Boer, L.C.
2012-11-15
In a collaborative effort with the CAPE group, CE Delft has developed ABCO2: a tool for calculating the carbon emissions of logistics operations at the level of individual consignments. The tool can be used during order make-up to indicate the CO2 emissions of available alternatives. To this end the user defines a network, providing details on vehicle fleet, logistic characteristics and transhipment locations. By filling in order data over an extended period, the effect of opting for a different modality or bundling shipments can be quantified. CE Delft helped develop the calculation methodology for the tool and provided the emission indices used in the model, in which relevant existing standards have also been incorporated [Dutch] Samen met CAPE groep heeft CE Delft de tool ABCO2 ontwikkeld. Met deze tool is het mogelijk om op orderniveau de emissies van logistieke activiteiten te berekenen. De tool wordt gebruikt tijdens het orderproces, en geeft bij het aanmaken van een order de CO2 uitstoot van verschillende alternatieven weer. De gebruiker richt zelf een netwerk in, en detailleert dit door een wagenpark, logistieke karakteristieken, en locaties voor overslag te definiëren. Met ordergegevens over langere tijd kan ook het effect van keuzes voor een andere modaliteit, of het bundelen van zendingen gekwantificeerd worden. CE Delft heeft meegeholpen om de rekenmethodiek van de tool te ontwikkelen en heeft emissiekentallen aangeleverd, die in het model zijn opgenomen. Bij de ontwikkeling van het model is rekening gehouden met de beschikbare standaarden hiervoor.
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...
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)
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)
Aldehaiman, Mansour M.
2018-01-01
the success of the differentiation agent, All-trans retinoic acid (ATRA), in the treatment of acute promyelocytic leukemia (APL), much effort has gone into trying to find agents that are able to differentiate AML cells and specifically the leukemic stem cell
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.
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)
Carbon Footprint Calculator | Climate Change | US EPA
2016-12-12
An interactive calculator to estimate your household's carbon footprint. This tool will estimate carbon pollution emissions from your daily activities and show how to reduce your emissions and save money through simple steps.
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
Bai, Qifeng; Pérez-Sánchez, Horacio; Zhang, Yang; Shao, Yonghua; Shi, Danfeng; Liu, Huanxiang; Yao, Xiaojun
2014-08-14
The reported crystal structures of β2 adrenergic receptor (β2AR) reveal that the open and closed states of the water channel are correlated with the inactive and active conformations of β2AR. However, more details about the process by which the water channel states are affected by the active to inactive conformational change of β2AR remain illusive. In this work, molecular dynamics simulations are performed to study the dynamical inactive and active conformational change of β2AR induced by inverse agonist ICI 118,551. Markov state model analysis and free energy calculation are employed to explore the open and close states of the water channel. The simulation results show that inverse agonist ICI 118,551 can induce water channel opening during the conformational transition of β2AR. Markov state model (MSM) analysis proves that the energy contour can be divided into seven states. States S1, S2 and S5, which represent the active conformation of β2AR, show that the water channel is in the closed state, while states S4 and S6, which correspond to the intermediate state conformation of β2AR, indicate the water channel opens gradually. State S7, which represents the inactive structure of β2AR, corresponds to the full open state of the water channel. The opening mechanism of the water channel is involved in the ligand-induced conformational change of β2AR. These results can provide useful information for understanding the opening mechanism of the water channel and will be useful for the rational design of potent inverse agonists of β2AR.
Directory of Open Access Journals (Sweden)
A. Zuend
2011-09-01
algorithms. A number of exemplary calculations for systems containing atmospherically relevant aerosol components are shown. Amongst others, we discuss aqueous mixtures of ammonium sulfate with dicarboxylic acids and with levoglucosan. Overall, the new parameterization of AIOMFAC agrees well with a large number of experimental datasets. However, due to various reasons, for certain mixtures important deviations can occur. The new parameterization makes AIOMFAC a versatile thermodynamic tool. It enables the calculation of activity coefficients of thousands of different organic compounds in organic-inorganic mixtures of numerous components. Models based on AIOMFAC can be used to compute deliquescence relative humidities, liquid-liquid phase separations, and gas-particle partitioning of multicomponent mixtures of relevance for atmospheric chemistry or in other scientific fields.
Dyscalculia and the Calculating Brain.
Rapin, Isabelle
2016-08-01
Dyscalculia, like dyslexia, affects some 5% of school-age children but has received much less investigative attention. In two thirds of affected children, dyscalculia is associated with another developmental disorder like dyslexia, attention-deficit disorder, anxiety disorder, visual and spatial disorder, or cultural deprivation. Infants, primates, some birds, and other animals are born with the innate ability, called subitizing, to tell at a glance whether small sets of scattered dots or other items differ by one or more item. This nonverbal approximate number system extends mostly to single digit sets as visual discrimination drops logarithmically to "many" with increasing numerosity (size effect) and crowding (distance effect). Preschoolers need several years and specific teaching to learn verbal names and visual symbols for numbers and school agers to understand their cardinality and ordinality and the invariance of their sequence (arithmetic number line) that enables calculation. This arithmetic linear line differs drastically from the nonlinear approximate number system mental number line that parallels the individual number-tuned neurons in the intraparietal sulcus in monkeys and overlying scalp distribution of discrete functional magnetic resonance imaging activations by number tasks in man. Calculation is a complex skill that activates both visual and spatial and visual and verbal networks. It is less strongly left lateralized than language, with approximate number system activation somewhat more right sided and exact number and arithmetic activation more left sided. Maturation and increasing number skill decrease associated widespread non-numerical brain activations that persist in some individuals with dyscalculia, which has no single, universal neurological cause or underlying mechanism in all affected individuals. Copyright © 2016 Elsevier Inc. All rights reserved.
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
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
Calculator Programming Engages Visual and Kinesthetic Learners
Tabor, Catherine
2014-01-01
Inclusion and differentiation--hallmarks of the current educational system--require a paradigm shift in the way that educators run their classrooms. This article enumerates the need for techno-kinesthetic, visually based activities and offers an example of a calculator-based programming activity that addresses that need. After discussing the use…
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
Zhang, Hong-Song; Zhang, Kong-Yan; Chen, Li-Chuan; Li, Yao-Xin; Chai, Lan-Qin
2017-10-01
N-(coumarin-3-yl)-N‧-(2-amino-5-phenyl-1,3,4-thiadiazol-2-yl) urea was synthesized and characterized by elemental analysis, IR, 1H NMR, 13C NMR, UV-Vis and emission spectroscopy, as well as by single-crystal X-ray diffraction. X-ray crystallographic analyses have indicated that the crystal structure consists of two dimethyl sulfoxide (DMSO) solvent molecules and the structural geometry of DMSO is a trigonal pyramid in shape. In the crystal structure, a self-assembling two-dimensional (2-D) layer supramolecular architecture is formed through intermolecular hydrogen bonds, Cdbnd O···π (thiadiazole ring) and π···π stacking interactions. The geometry of the compound has been optimized by the DFT method and the results are compared with the X-ray diffraction data. The electronic transitions and spectral features of the compound were carried out by using DFT/B3LYP method. In addition, the antimicrobial activity was also studied, and the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and HOMO-LUMO gap were also calculated.
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.
Energy Technology Data Exchange (ETDEWEB)
Bulovic, V; Martinc, R; Cupac, S [Institute of Nuclear Sciences Boris Kidric, Vinca, Beograd (Serbia and Montenegro)
1976-12-15
This report contains calculation basis and obtained results of activities for three groups of isotopes in the RA reactor 80% enriched fuel element. The following isotopes are included: 1) {sup 85m}Kr, {sup 87}Kr, {sup 88}Kr, {sup 131}J, {sup 132}J, {sup 133}J, {sup 134}J, {sup 135}J, {sup 133}Xe, {sup 138}Xe i {sup 138}Cs, 2) {sup 89}Sr, {sup 90}Sr, {sup 91}Sr, {sup 92}Sr, {sup 95}Zr, {sup 97}Zr, {sup 103}Ru, {sup 105}Ru, {sup 106}Ru, {sup 129m}Te, {sup 134}Cs, {sup 137}Cs, {sup 140}Ba, {sup 144}Ce, kao i 3) {sup 238}Pu, {sup 239}Pu i {sup 240}Pu. It was estimated that the fuel is exposed to mean neutron flux. The periodicity of reactor operation is taken into account. Calculation results are given dependent on the time of exposure. These results are to be used as source data for Ra reactor safety analyses. [Serbo-Croat] Izlozene su osnove i prikazani su rezultati izvedenog proracuna aktivnosti tri grupe izotopa u gorivnom elementu reaktora RA sa 80% obogacenim uranom - 235. Obuhvaceni su: 1) {sup 85m}Kr, {sup 87}Kr, {sup 88}Kr, {sup 131}J, {sup 132}J, {sup 133}J, {sup 134}J, {sup 135}J, {sup 133}Xe, {sup 138}Xe i {sup 138}Cs, zatim, 2) {sup 89}Sr, {sup 90}Sr, {sup 91}Sr, {sup 92}Sr, {sup 95}Zr, {sup 97}Zr, {sup 103}Ru, {sup 105}Ru, {sup 106}Ru, {sup 129m}Te, {sup 134}Cs, {sup 137}Cs, {sup 140}Ba, {sup 144}Ce, kao i 3) {sup 238}Pu, {sup 239}Pu i {sup 240}Pu. Pretpostavljeno je da se gorivo ozracuje na srednjem fluksu neutrona, a periodicnost rada reaktora je uvazavana. Rezultati proracuna, dati u numerickom obliku, sistematizovani su kao funkcija toka vremena ozracivanja goriva. Ovi rezultati bice korisceni kao izvorni podaci kod izrade sigurnosnih analiza za reaktor RA (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.
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
A quantitative calculation for software reliability evaluation
Energy Technology Data Exchange (ETDEWEB)
Lee, Young-Jun; Lee, Jang-Soo [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)
2016-10-15
To meet these regulatory requirements, the software used in the nuclear safety field has been ensured through the development, validation, safety analysis, and quality assurance activities throughout the entire process life cycle from the planning phase to the installation phase. A variety of activities, such as the quality assurance activities are also required to improve the quality of a software. However, there are limitations to ensure that the quality is improved enough. Therefore, the effort to calculate the reliability of the software continues for a quantitative evaluation instead of a qualitative evaluation. In this paper, we propose a quantitative calculation method for the software to be used for a specific operation of the digital controller in an NPP. After injecting random faults in the internal space of a developed controller and calculating the ability to detect the injected faults using diagnostic software, we can evaluate the software reliability of a digital controller in an NPP. We tried to calculate the software reliability of the controller in an NPP using a new method that differs from a traditional method. It calculates the fault detection coverage after injecting the faults into the software memory space rather than the activity through the life cycle process. We attempt differentiation by creating a new definition of the fault, imitating the software fault using the hardware, and giving a consideration and weights for injection faults.
Institute of Scientific and Technical Information of China (English)
无
2002-01-01
The improved form of calculation formula for the activities of the components in binary liquids and solid alloys has been derived based on the free volume theory considering excess entropy and Miedema's model for calculating the formation heat of binary alloys. A calculation method of excess thermodynamic functions for binary alloys, the formulas of integral molar excess properties and partial molar excess properties for solid ordered or disordered binary alloys have been developed. The calculated results are in good agreement with the experimental values.
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.
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
Subsurface Shielding Source Term Specification Calculation
International Nuclear Information System (INIS)
S.Su
2001-01-01
The purpose of this calculation is to establish appropriate and defensible waste-package radiation source terms for use in repository subsurface shielding design. This calculation supports the shielding design for the waste emplacement and retrieval system, and subsurface facility system. The objective is to identify the limiting waste package and specify its associated source terms including source strengths and energy spectra. Consistent with the Technical Work Plan for Subsurface Design Section FY 01 Work Activities (CRWMS M and O 2001, p. 15), the scope of work includes the following: (1) Review source terms generated by the Waste Package Department (WPD) for various waste forms and waste package types, and compile them for shielding-specific applications. (2) Determine acceptable waste package specific source terms for use in subsurface shielding design, using a reasonable and defensible methodology that is not unduly conservative. This calculation is associated with the engineering and design activity for the waste emplacement and retrieval system, and subsurface facility system. The technical work plan for this calculation is provided in CRWMS M and O 2001. Development and performance of this calculation conforms to the procedure, AP-3.12Q, Calculations
Relativistic Calculations for Be-like Iron
International Nuclear Information System (INIS)
Yang Jianhui; Zhang Jianping; Li Ping; Li Huili
2008-01-01
Relativistic configuration interaction calculations for the states of 1s 2 2s 2 , 1s 2 2s3l (l = s,p,d) and 1s 2 2p3l (l = s,p,d) configurations of iron are carried out using relativistic configuration interaction (RCI) and multi-configuration Dirac-Fock (MCDF) method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable
Precipitates/Salts Model Sensitivity Calculation
International Nuclear Information System (INIS)
Mariner, P.
2001-01-01
The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation on potential seepage waters within a potential repository drift. This work is developed and documented using procedure AP-3.12Q, ''Calculations'', in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The specific objective of this calculation is to examine the sensitivity and uncertainties of the Precipitates/Salts model. The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b). The calculation in the current document examines the effects of starting water composition, mineral suppressions, and the fugacity of carbon dioxide (CO 2 ) on the chemical evolution of water in the drift
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.
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...
International Nuclear Information System (INIS)
Luther, F.M.; Chang, J.S.; Wuebbles, D.J.; Penner, J.E.
1992-01-01
Models of stratospheric chemistry have been primarily directed toward an understanding of the behavior of stratospheric ozone. Initially this interest reflected the diagnostic role of ozone in the understanding of atmospheric transport processes. More recently, interest in stratospheric ozone has arisen from concern that human activities might affect the amount of stratospheric ozone, thereby affecting the ultraviolet radiation reaching the earth's surface and perhaps also affecting the climate with various potentially severe consequences for human welfare. This concern has inspired a substantial effort to develop both diagnostic and prognostic models of stratospheric ozone. During the past decade, several chemical agents have been determined to have potentially significant impacts on stratospheric ozone if they are released to the atmosphere in large quantities. These include oxides of nitrogen, oxides of hydrogen, chlorofluorocarbons, bromine compounds, fluorine compounds and carbon dioxide. In order to assess the potential impact of the perturbations caused by these chemicals, mathematical models have been developed to handle the complex coupling between chemical, radiative, and dynamical processes. Basic concepts in stratospheric modeling are reviewed
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
ORIGEN2 calculations supporting TRIGA irradiated fuel data package
Energy Technology Data Exchange (ETDEWEB)
Schmittroth, F.A.
1996-09-20
ORIGEN2 calculations were performed for TRIGA spent fuel elements from the Hanford Neutron Radiography Facility. The calculations support storage and disposal and results include mass, activity,and decay heat. Comparisons with underwater dose-rate measurements were used to confirm and adjust the calculations.
Energy Technology Data Exchange (ETDEWEB)
Kelmers, A.D.; Hightower, J.R.
1987-05-01
Emplacement of contaminated reactor components involves disposal in lined and unlined auger holes in soil above the water table. The radionuclide inventory of disposed components was calculated. Information on the composition and weight of the components, as well as reasonable assumptions for the neutron flux fueling use, the time of neutron exposure, and radioactive decay after discharge, were employed in the inventory calculation. Near-field release rates of /sup 152/Eu, /sup 154/Eu, and /sup 155/Eu from control plates and cylinders were calculated for 50 years after emplacement. Release rates of the europium isotopes were uncertain. Two release-rate-limiting models were considered and a range of reasonable values were assumed for the time-to-failure of the auger-hole linear and aluminum cladding and europium solubility in SWSA-6 groundwater. The bounding europium radionuclide near-field release rates peaked at about 1.3 Ci/year total for /sup 152,154,155/Eu in 1987 for the lower bound, and at about 420 Ci/year in 1992 for the upper bound. The near-field release rates of /sup 55/Fe, /sup 59/Ni, /sup 60/Co, and /sup 63/Ni from stainless steel and cobalt alloy components, as well as of /sup 10/Be, /sup 41/Ca, and /sup 55/Fe from beryllium reflectors, were calculated for the next 100 years, assuming bulk waste corrosion was the release-rate-limiting step. Under the most conservative assumptions for the reflectors, the current (1986) total radionuclide release rate was calculated to be about 1.2 x 10/sup -4/ Ci/year, decreasing by 1992 to a steady release of about 1.5 x 10/sup -5/ Ci/year due primarily to /sup 41/Ca. 50 refs., 13 figs., 8 tabs.
COVE 2A Benchmarking calculations using NORIA
International Nuclear Information System (INIS)
Carrigan, C.R.; Bixler, N.E.; Hopkins, P.L.; Eaton, R.R.
1991-10-01
Six steady-state and six transient benchmarking calculations have been performed, using the finite element code NORIA, to simulate one-dimensional infiltration into Yucca Mountain. These calculations were made to support the code verification (COVE 2A) activity for the Yucca Mountain Site Characterization Project. COVE 2A evaluates the usefulness of numerical codes for analyzing the hydrology of the potential Yucca Mountain site. Numerical solutions for all cases were found to be stable. As expected, the difficulties and computer-time requirements associated with obtaining solutions increased with infiltration rate. 10 refs., 128 figs., 5 tabs
Benchmark calculation programme concerning typical LMFBR structures
International Nuclear Information System (INIS)
Donea, J.; Ferrari, G.; Grossetie, J.C.; Terzaghi, A.
1982-01-01
This programme, which is part of a comprehensive activity aimed at resolving difficulties encountered in using design procedures based on ASME Code Case N-47, should allow to get confidence in computer codes which are supposed to provide a realistic prediction of the LMFBR component behaviour. The calculations started on static analysis of typical structures made of non linear materials stressed by cyclic loads. The fluid structure interaction analysis is also being considered. Reasons and details of the different benchmark calculations are described, results obtained are commented and future computational exercise indicated
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
Energy Technology Data Exchange (ETDEWEB)
Bibergal, A V; Leshchinsky, N I; Margulis, U Ya; Khrushev, V G [Academy of Sciences of the USSR, Moscow, Union of Soviet Socialist Republics (Russian Federation)
1960-07-15
The report describes the principal requirements for gamma units intended for various purposes. Several methods of calculating the dose fields for various forms of irradiators are given, as well as graphs, nomograms and formulae to estimate the amount of gamma-ray dose absorbed by the irradiated object from cobalt-60 and caesium-137. Some of the calculated data have been confirmed by experiment. The advantages of irradiators of various geometry employed in experimental and commercial units are discussed. The irradiation technique for various objects is analyzed and the optimum irradiation conditions (radiation utilization factor, dose field homogeneity, etc.) are discussed. Several rational shielding systems are suggested to simplify irradiation process and recharging, and to reduce the cost of design and operation. (author) [French] Resume Cette communication expose les conditions fondamentales auxquelles doivent satisfaire les installations emettrices de rayonnement gamma, destinees, a divers usages. Elle explique certaines methodes pour le calcul des champs recevant une dose determinee en fonction de la forme du dispositif d'irradiation; elle contient des courbes, des nomogrammes et des formules permettant de calculer la valeur de la dose de rayons gamma du cobalt-60 et du cesium-137 recue par l'echantillon soumis a l'irradiation. Certaines donnees etablies par le calcul ont ete confirmees experimentalement. On examine l'utilite d'employer des dispositifs d'irradiation de configurations variees dans des installations experimentales et des installations industrielles. Les auteurs examinent la technologie de l'irradiation de divers echantillons en vue de choisir les conditions optimales d'irradiation (facteur d'utilisation du rayonnement, uniformite du champ recevant une dose determinee, etc.). Quelques systemes rationnels de protection, simplifiant le processus d'irradiation, sont exposes ainsi que des methodes permettant un echange de charge dans les
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...
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.)
Validation of dose calculation programmes for recycling
International Nuclear Information System (INIS)
Menon, Shankar; Brun-Yaba, Christine; Yu, Charley; Cheng, Jing-Jy; Williams, Alexander
2002-12-01
This report contains the results from an international project initiated by the SSI in 1999. The primary purpose of the project was to validate some of the computer codes that are used to estimate radiation doses due to the recycling of scrap metal. The secondary purpose of the validation project was to give a quantification of the level of conservatism in clearance levels based on these codes. Specifically, the computer codes RESRAD-RECYCLE and CERISE were used to calculate radiation doses to individuals during the processing of slightly contaminated material, mainly in Studsvik, Sweden. Calculated external doses were compared with measured data from different steps of the process. The comparison of calculations and measurements shows that the computer code calculations resulted in both overestimations and underestimations of the external doses for different recycling activities. The SSI draws the conclusion that the accuracy is within one order of magnitude when experienced modellers use their programmes to calculate external radiation doses for a recycling process involving material that is mainly contaminated with cobalt-60. No errors in the codes themselves were found. Instead, the inaccuracy seems to depend mainly on the choice of some modelling parameters related to the receptor (e.g., distance, time, etc.) and simplifications made to facilitate modelling with the codes (e.g., object geometry). Clearance levels are often based on studies on enveloping scenarios that are designed to cover all realistic exposure pathways. It is obvious that for most practical cases, this gives a margin to the individual dose constraint (in the order of 10 micro sievert per year within the EC). This may be accentuated by the use of conservative assumptions when modelling the enveloping scenarios. Since there can obviously be a fairly large inaccuracy in the calculations, it seems reasonable to consider some degree of conservatism when establishing clearance levels based on
Validation of dose calculation programmes for recycling
Energy Technology Data Exchange (ETDEWEB)
Menon, Shankar [Menon Consulting, Nykoeping (Sweden); Brun-Yaba, Christine [Inst. de Radioprotection et Securite Nucleaire (France); Yu, Charley; Cheng, Jing-Jy [Argonne National Laboratory, IL (United States). Environmental Assessment Div.; Bjerler, Jan [Studsvik Stensand, Nykoeping (Sweden); Williams, Alexander [Dept. of Energy (United States). Office of Environmental Management
2002-12-01
This report contains the results from an international project initiated by the SSI in 1999. The primary purpose of the project was to validate some of the computer codes that are used to estimate radiation doses due to the recycling of scrap metal. The secondary purpose of the validation project was to give a quantification of the level of conservatism in clearance levels based on these codes. Specifically, the computer codes RESRAD-RECYCLE and CERISE were used to calculate radiation doses to individuals during the processing of slightly contaminated material, mainly in Studsvik, Sweden. Calculated external doses were compared with measured data from different steps of the process. The comparison of calculations and measurements shows that the computer code calculations resulted in both overestimations and underestimations of the external doses for different recycling activities. The SSI draws the conclusion that the accuracy is within one order of magnitude when experienced modellers use their programmes to calculate external radiation doses for a recycling process involving material that is mainly contaminated with cobalt-60. No errors in the codes themselves were found. Instead, the inaccuracy seems to depend mainly on the choice of some modelling parameters related to the receptor (e.g., distance, time, etc.) and simplifications made to facilitate modelling with the codes (e.g., object geometry). Clearance levels are often based on studies on enveloping scenarios that are designed to cover all realistic exposure pathways. It is obvious that for most practical cases, this gives a margin to the individual dose constraint (in the order of 10 micro sievert per year within the EC). This may be accentuated by the use of conservative assumptions when modelling the enveloping scenarios. Since there can obviously be a fairly large inaccuracy in the calculations, it seems reasonable to consider some degree of conservatism when establishing clearance levels based on
Energy Technology Data Exchange (ETDEWEB)
Pena V, J.D.
2016-07-01
The control rods of a nuclear reactor are activated by neutron irradiation. The generated activity produces a dose around the rod which is irrelevant inside the reactor, but significant when the rod is withdrawn and placed in a storage pool, because this dose is a potential risk to the surrounding personnel. On the other hand, most of the activation occurs in the stainless steel components of the rod. The Monte Carlo model can reliably determine the activation produced in a stainless steel part exposed to a neutron flux in a reactor and the dose measurement around this part. This thesis presents the Monte Carlo models developed for the activation of the control rods of the TRIGA Mark III reactor of Instituto Nacional de Investigaciones Nucleares (ININ) when only standard fuel was available. Therefore, the validations of the Monte Carlo models are reliable. (Author)
Application of backtracking algorithm to depletion calculations
International Nuclear Information System (INIS)
Wu Mingyu; Wang Shixi; Yang Yong; Zhang Qiang; Yang Jiayin
2013-01-01
Based on the theory of linear chain method for analytical depletion calculations, the burnup matrix is decoupled by the divide and conquer strategy and the linear chain with Markov characteristic is formed. The density, activity and decay heat of every nuclide in the chain then can be calculated by analytical solutions. Every possible reaction path of the nuclide must be considered during the linear chain establishment process. To confirm the calculation precision and efficiency, the algorithm which can cover all the reaction paths and search the paths automatically according to the problem description and precision restrictions should be found. Through analysis and comparison of several kinds of searching algorithms, the backtracking algorithm was selected to establish and calculate the linear chains in searching process using depth first search (DFS) method, forming an algorithm which can solve the depletion problem adaptively and with high fidelity. The complexity of the solution space and time was analyzed by taking into account depletion process and the characteristics of the backtracking algorithm. The newly developed depletion program was coupled with Monte Carlo program MCMG-Ⅱ to calculate the benchmark burnup problem of the first core of China Experimental Fast Reactor (CEFR) and the preliminary verification and validation of the program were performed. (authors)
Energy Technology Data Exchange (ETDEWEB)
Sandoval V, S. [IIE, Av. Reforma 113, Col. Palmira, 62490 Cuernavaca, Morelos (Mexico)]. e-mail: sandoval@iie.org.mx
2006-07-01
The composition calculation and the activity of nuclear materials subject to processes of burnt, irradiation and decay periods are of utility for diverse activities inside the nuclear industry, as they are it: the processes design and operations that manage radioactive material, the calculation of the inventory and activity of a core of burnt nuclear fuel, for studies of type Probabilistic Safety Analysis (APS), as well as for regulation processes and licensing of nuclear facilities. ORIGEN is a program for computer that calculates the composition and the activity of nuclear materials subject to periods of burnt, irradiation and decay. ORIGEN generates a great quantity of information whose processing and analysis are laborious, and it requires thoroughness to avoid errors. The automation of the extraction, conditioning and classification of that information is of great utility for the analyst. By means of the use of the post-processor presented in this work it is facilitated, it speeds up and wide the capacity of analysis of results, since diverse consultations with several classification options and filtrate of results can be made. As illustration of the utility of the post-processor, and as an analysis of interest for itself, it is also presented in this work the composition of the activity of a burned core in a BWR type reactor according to the following classification criteria: by type of radioisotope (fission products, activation products and actinides), by specie type (gassy, volatile, semi-volatile and not volatile), by element and by chemical group. The results show that the total activity of the studied core is dominated by the fission products and for the actinides, in proportion four to one, and that the gassy and volatile species conform a fifth part of the total activity of the core. (Author)
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)
Becker, A [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires, Departement d' Electronique Generale, Laboratoire de Metrologie de la Radioactivite
1967-10-01
In order to permit (at least partially) the objective comparison of plateau characteristics of gas-ionisation counters, plateaus which are obtained when each radioactive sample from normal LMR production is measured, a programme has been drawn up (on an electronic computer) comprising a processing section using least squares for obtaining the corrected plateaux and energies. With a view to an automatic operation of radio-measurement chains, the programme also comprises a preliminary section in which the statistical considerations of B. Peirce have been applied in the version better known as Chauvenet's criterion; this has been done with a view to eliminate measurement results which are dubious and even totally wrong. (author) [French] Pour rendre possibles (au moins partiellement) des comparaisons objectives entre paliers de caracteristiques de compteurs a ionisation gazeuse, paliers traces lors de la mesure de chaque etalon radioactif de la production courante du L.M.R., il a ete ecrit un programme (sur machine a calculer electronique) comportant une partie de traitement par les moindres carres en vue de la determination de pentes et d'activites corrigees. En prevision d'une exploitation automatique de cha es de radio-mesure, le programme comporte en outre une partie preliminaire dans laquelle des considerations statistiques dues a B. Peirce ont ete appliquees dans leur version plus connue sous le nom de critere de Chauvenet et ce dans le but d'une elimination des resultats de mesure suspects et meme veritablement aberrants. (auteur)
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
International Nuclear Information System (INIS)
Pinto Neto, A.
1987-01-01
A new theoretical model for active galaxy nuclei which describes the continuous spectrum of rest massless particles (photons, neutrinos and gravitons) in the frequency range from radiofrequency to gamma ray frequency, is presented. The model consists in a black hole gas interacting with a background gravitacional field. The previously models proposed for active galaxy nuclei are exposured. Whole theoretical fundaments based on Einstein general relativity theory for defining and studying singularity properties (black holes) are also presented. (M.C.K.) [pt
Benhassine, Anfel; Boulebd, Houssem; Anak, Barkahem; Bouraiou, Abdelmalek; Bouacida, Sofiane; Bencharif, Mustapha; Belfaitah, Ali
2018-05-01
This work presents a combined experimental and theoretical study of two new metal-carboxylate coordination compounds. These complexes were prepared from (1-methyl-1H-benzimidazol-2-yl)methanol under mild conditions. The structures of the prepared compounds were characterized by single-crystal X-ray analysis, FTIR and UV-Vis spectroscopy. In the Cupper complex, the Cu(II) ion is coordinated by two ligands, which act as bidentate chelator through the non-substituted N and O atoms, and two carboxylicg oxygen atoms, displaying a hexa-coordinated compound in a distorted octahedral geometry, while in the Zinc complex the ligand is ligated to the Zn(II) ion in monodentate fashion through the N atom, and the metal ion is also bonded to carboxylic oxygen atoms. The tetra-coordinated compound displays a distorted tetrahedral shape. The density functional theory calculations are carried out for the determination of the optimized structures. The electronic transitions and fundamental vibrational wave numbers are calculated and are in good agreement with experimental. In addition, the ligand and its Cu(II) and Zn(II) complexes were screened and evaluated for their potential as DPPH radical scavenger.
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)
Willow growing - Methods of calculation and profitability
International Nuclear Information System (INIS)
Rosenqvist, H.
1997-01-01
The calculation method presented here makes it possible to conduct profitability comparisons between annual and perennial crops and in addition take the planning situation into account. The method applied is a modified total step calculation. The difference between a traditional total step calculation and the modified version is the way in which payments and disbursements are taken into account over a period of several years. This is achieved by combining the present value method and the annuity method. The choice of interest rate has great bearing on the result in perennial calculations. The various components influencing the interest rate are analysed and factors relating to the establishment of the interest rate in different situations are described. The risk factor can be an important variable component of the interest rate calculation. Risk is also addressed from an approach in accordance with portfolio theory. The application of the methods sheds light on the profitability of Salix cultivation from the viewpoint of business economics, and also how different factors influence the profitability of Salix cultivation. Aspects studied are harvesting intervals, the importance of yield level, the competitiveness of Salix versus grain cultivation, the influence of income taxes on profitability etc. Methods for evaluation of activities concerning cultivation of a perennial crop are described and also involve the application of nitrogen fertilization to Salix cultivation. Studies have been performed using these methods to look into nitrogen fertilizer profitability in Salix cultivation during the first rotation period. Nitrogen fertilizer profitability has been investigated involving both production functions and cost calculations, taking the year fertilization into consideration. 72 refs., 2 figs., 52 tabs
Directory of Open Access Journals (Sweden)
Orlando Durán
2007-08-01
Full Text Available Este trabalho apresenta os resultados da aplicação da metodologia de custeio baseado em atividades para medir o impacto que as atividades de gestão ambiental podem ter no custo industrial dos produtos. Um estudo de caso é apresentado junto com a utilização de um software comercial para o cálculo dos custos.This manuscript presents an Activity Based Costing application in an environmental protection context. The aim of this work is measuring the impact of environmental management activities on product costs. Also, a case study is discussed and the utilization of commercial software is presented.
Numerical analyses of an ex-core fuel incident: Results of the OECD-IAEA Paks Fuel Project
Energy Technology Data Exchange (ETDEWEB)
Hozer, Z., E-mail: hozer@aeki.kfki.h [Hungarian Academy of Sciences KFKI Atomic Energy Research Institute, H-1525 Budapest, P.O. Box 49 (Hungary); Aszodi, A. [BME NTI Budapest (Hungary); Barnak, M. [IVS, Trnava (Slovakia); Boros, I. [BME NTI Budapest (Hungary); Fogel, M. [VUJE, Trnava (Slovakia); Guillard, V. [IRSN, Cadarache (France); Gyori, Cs. [ITU, EU, Karlsruhe (Germany); Hegyi, G. [Hungarian Academy of Sciences KFKI Atomic Energy Research Institute, H-1525 Budapest, P.O. Box 49 (Hungary); Horvath, G.L. [VEIKI, Budapest (Hungary); Nagy, I. [Hungarian Academy of Sciences KFKI Atomic Energy Research Institute, H-1525 Budapest, P.O. Box 49 (Hungary); Junninen, P. [VTT, Espoo (Finland); Kobzar, V. [KI, Moscow (Russian Federation); Legradi, G. [BME NTI Budapest (Hungary); Molnar, A. [Hungarian Academy of Sciences KFKI Atomic Energy Research Institute, H-1525 Budapest, P.O. Box 49 (Hungary); Pietarinen, K. [VTT, Espoo (Finland); Perneczky, L. [Hungarian Academy of Sciences KFKI Atomic Energy Research Institute, H-1525 Budapest, P.O. Box 49 (Hungary); Makihara, Y. [ATMEA, Paris (France); Matejovic, P. [IVS, Trnava (Slovakia); Perez-Fero, E.; Slonszki, E. [Hungarian Academy of Sciences KFKI Atomic Energy Research Institute, H-1525 Budapest, P.O. Box 49 (Hungary)
2010-03-15
The OECD-IAEA Paks Fuel Project was developed to support the understanding of fuel behaviour in accident conditions on the basis of analyses of the Paks-2 incident. Numerical simulation of the most relevant aspects of the event and comparison of the calculation results with the available data from the incident was carried out between 2006 and 2007. A database was compiled to provide input for the code calculations. The activities covered the following three areas: (a) Thermal hydraulic calculations described the cooling conditions possibly established during the incident. (b) Simulation of fuel behaviour described the oxidation and degradation mechanisms of the fuel assemblies. (c) The release of fission products from the failed fuel rods was estimated and compared to available measured data. The applied used codes captured the most important events of the Paks-2 incident and the calculated results improved the understanding of the causes and mechanisms of fuel failure. The numerical analyses showed that the by-pass flow leading to insufficient cooling amounted to 75-90% of the inlet flow rate, the maximum temperature in the tank was between 1200 and 1400 deg. C, the degree of zirconium oxidation reached 4-12% and the mass of produced hydrogen was between 3 and 13 kg.
A tool for standardized collector performance calculations including PVT
DEFF Research Database (Denmark)
Perers, Bengt; Kovacs, Peter; Olsson, Marcus
2012-01-01
A tool for standardized calculation of solar collector performance has been developed in cooperation between SP Technical Research Institute of Sweden, DTU Denmark and SERC Dalarna University. The tool is designed to calculate the annual performance of solar collectors at representative locations...... can be tested and modeled as a thermal collector, when the PV electric part is active with an MPP tracker in operation. The thermal collector parameters from this operation mode are used for the PVT calculations....
Calculations of radiation levels during reactor operations for safeguard inspections
International Nuclear Information System (INIS)
Sobhy, M.
1996-01-01
When an internal core spent fuel storage is used in the shield tank to accommodate a large number of spent fuel baskets, physical calculations are performed to determine the number of these spent fuel elements which can be accommodated and still maintain the gamma activity outside under the permissible limit. The corresponding reactor power level is determined. The radioactivity calculations are performed for this internal storage at different axial levels to avoid the criticality of the reactor core. Transport theory is used in calculations based on collision probability for multi group cell calculations. Diffusion theory is used in three dimensions in the core calculations. The nuclear fuel history is traced and radioactive decay is calculated, since reactor fission products are very sensitive to power level. The radioactivity is calculated with a developed formula based on fuel basket loading integrity. (author)
Preliminary isodose calculation for gynecological curietherapy
International Nuclear Information System (INIS)
Bridier, A.; Dutreix, A.; Gerbaulet, A.; Chassagne, D.
1981-01-01
We present a preliminary method of calculating the dimensions of the reference isodose, based upon the geometrical distribution and length of the sources used, their linear activity and the length of treatment, that does not require use of a computer. Inversely, this method can be used to determine the factors necessary to produce a given shape of isodose, and also to predict the change in shape of the isodose that will be produced by altering the various factors. This method was derived from a systematic computer study of dose distribution in which each factor was varied independently of all others. The dimensions of the isodoses, calculated by this method, were found to be in agreement with those derived from computer calculation to within an error of about 2 mm. The method is only applicable for a limited range of positions of the vaginal sources. The influence of the positions of these sources along the line of the axis of uterine catheter and of their inclination to this line, are currently being studied. The results are presented as mathematical formulae relating each dimension of the isodose curves to the features of the application, but could equally well be expressed in tabular form that would be more convenient for everyday use. An example of the calculation used is given to facilitate understanding of the method [fr
Precipitates/Salts Model Sensitivity Calculation
Energy Technology Data Exchange (ETDEWEB)
P. Mariner
2001-12-20
The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation on potential seepage waters within a potential repository drift. This work is developed and documented using procedure AP-3.12Q, ''Calculations'', in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The specific objective of this calculation is to examine the sensitivity and uncertainties of the Precipitates/Salts model. The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b). The calculation in the current document examines the effects of starting water composition, mineral suppressions, and the fugacity of carbon dioxide (CO{sub 2}) on the chemical evolution of water in the drift.
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.)
Hansen, Inger M J; Emamifar, Amir; Andreasen, Rikke A; Antonsen, Steen
2017-01-01
Disease Activity Score in 28 joints (DAS28) is commonly used to evaluate disease activity of rheumatoid arthritis (RA) and is a guide to treatment decision.The aim of this study was to evaluate the impact of lower reporting limit for C-reactive protein (CRP), with respect to intraindividual biological variability, on the calculation of DAS28 and subsequent patient classification.This study consists of 2 sections: a theoretical consideration discussing the performance of CRP in calculating DAS28 taking intraindividual biological variation and lower reporting limit for CRP into account and a cross-sectional study of RA patients applying our theoretical results. Therefore, we calculated DAS28 twice, with the actual CRP values and CRP = 9 mg/L, the latter to elucidate the positive effects of reducing the lower reporting limit of CRP from <10 to <3 mg/L.Lower-reporting limit of <10 mg/L leads to overestimate DAS28. However, reducing lower reporting limit for CRP to <3 mg/L results in optimizing DAS28 calculation. Further lowering of reporting limit for CRP to <3 mg/L does not increase the precision of DAS28 owing to the relatively large intraindividual biological variation.Five hundred twelve patients were included. There was a significant difference between recalculated and patients DAS28 (P < 0.001). One hundred nine patients had DAS28 deviation (compatible to remission to low: 66, low to moderate: 39. and moderate to high: 4).Owing to significant impact of intraindividual biologic variation on DAS28 and patient classification, special attention should be paid to calculate DAS28 when CRP values are within normal range. Furthermore, we conclude that results of different studies evaluating DAS28 and treatment response are not comparable if the reporting limits of CRP are unknown.
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
Carbon Footprint Calculations: An Application of Chemical Principles
Treptow, Richard S.
2010-01-01
Topics commonly taught in a general chemistry course can be used to calculate the quantity of carbon dioxide emitted into the atmosphere by various human activities. Each calculation begins with the balanced chemical equation for the reaction that produces the CO[subscript 2] gas. Stoichiometry, thermochemistry, the ideal gas law, and dimensional…
Directory of Open Access Journals (Sweden)
Zeeshan Ahmed
2015-05-01
Full Text Available Field studies on arthropod ecology and behaviour require simple and robust monitoring tools, preferably with direct access to an integrated database. We have developed and here present a database tool allowing smart-phone based monitoring of arthropods. This smart phone application provides an easy solution to collect, manage and process the data in the field which has been a very difficult task for field biologists using traditional methods. To monitor our example species, the desert ant Cataglyphis fortis, we considered behavior, nest search runs, feeding habits and path segmentations including detailed information on solar position and azimuth calculation, ant orientation and time of day. For this we established a user friendly database system integrating the Ant-App-DB with a smart phone and tablet application, combining experimental data manipulation with data management and providing solar position and timing estimations without any GPS or GIS system. Moreover, the new desktop application Dataplus allows efficient data extraction and conversion from smart phone application to personal computers, for further ecological data analysis and sharing. All features, software code and database as well as Dataplus application are made available completely free of charge and sufficiently generic to be easily adapted to other field monitoring studies on arthropods or other migratory organisms. The software applications Ant-App-DB and Dataplus described here are developed using the Android SDK, Java, XML, C# and SQLite Database.
Directory of Open Access Journals (Sweden)
Zeeshan Ahmed
2015-04-01
Full Text Available Field studies on arthropod ecology and behaviour require simple and robust monitoring tools, preferably with direct access to an integrated database. We have developed and here present a database tool allowing smart-phone based monitoring of arthropods. This smart phone application provides an easy solution to collect, manage and process the data in the field which has been a very difficult task for field biologists using traditional methods. To monitor our example species, the desert ant Cataglyphis fortis, we considered behavior, nest search runs, feeding habits and path segmentations including detailed information on solar position and Azimuth calculation, ant orientation and time of day. For this we established a user friendly database system integrating the Ant-App-DB with a smart phone and tablet application, combining experimental data manipulation with data management and providing solar position and timing estimations without any GPS or GIS system. Moreover, the new desktop application Dataplus allows efficient data extraction and conversion from smart phone application to personal computers, for further ecological data analysis and sharing. All features, software code and database as well as Dataplus application are made available completely free of charge and sufficiently generic to be easily adapted to other field monitoring studies on arthropods or other migratory organisms. The software applications Ant-App-DB and Dataplus described here are developed using the Android SDK, Java, XML, C# and SQLite Database.
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
On the Origins of Calculation Abilities
Directory of Open Access Journals (Sweden)
A. Ardila
1993-01-01
Full Text Available A historical review of calculation abilities is presented. Counting, starting with finger sequencing, has been observed in different ancient and contemporary cultures, whereas number representation and arithmetic abilities are found only during the last 5000–6000 years. The rationale for selecting a base of ten in most numerical systems and the clinical association between acalculia and finger agnosia are analyzed. Finger agnosia (as a restricted form of autotopagnosia, right–left discrimination disturbances, semantic aphasia, and acalculia are proposed to comprise a single neuropsychological syndrome associated with left angular gyrus damage. A classification of calculation disturbances resulting from brain damage is presented. It is emphasized that using historical/anthropological analysis, it becomes evident that acalculia, finger agnosia, and disorders in right–left discrimination (as in general, in the use of spatial concepts must constitute a single clinical syndrome, resulting from the disruption of some common brain activity and the impairment of common cognitive mechanisms.
Calculated shielding factors for selected European houses
International Nuclear Information System (INIS)
Hedemann Jensen, P.
1984-12-01
Shielding factors for gamma radiation from activity deposited on structures and ground surfaces have been calculated with the computer model DEPSHIELD for single-family and multi-storey buildings in France, United Kingdom and Denmark. For all three countries it was found that the shielding factors for single-family houses are approximately a factor of 2 - 10 higher that those for buildings with five or more storeys. Away from doors and windows the shielding factors for French, British, and Danish single-family houses are in the range 0.03 - 0.1, 0.06 - 0.4, and 0.07 - 0.3, respectively. The uncertainties of the calculations are discussed and DEPSHIELD-results are compared with other methods as well as with experimental results. (author)
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
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
Radionuclide inventory calculation in VVER and BWR reactor
International Nuclear Information System (INIS)
Bouhaddane, A.; Farkas, F.; Slugen, V.; Ackermann, L.; Schienbein, M.
2014-01-01
The paper shows different aspects in the radionuclide inventory determination. Precise determination of the neutron flux distribution, presented for a BRW reactor, is vital for the activation calculations. The precision can be improved utilizing variance reduction methods as importance treatment, weight windows etc. Direct calculation of the radionuclide inventory via Monte Carlo code is presented for a VVER reactor. Burn-up option utilized in this calculation appears to be proper for reactor internal components. However, it will not be probably effective outside the reactor core. Further calculations in this area are required to support the forth-set findings. (authors)
FLUKA shielding calculations for the FAIR project
International Nuclear Information System (INIS)
Fehrenbacher, Georg; Kozlova, Ekaterina; Radon, Torsten; Sokolov, Alexey
2015-01-01
FAIR is an international accelerator project being in construction at GSI Helmholtz center for heavy ion research in Darmstadt. The Monte Carlo program FLUKA is used to study radiation protection problems. The contribution deals with general application possibilities of FLUKA and for FAIR with respect the radiation protection planning. The necessity to simulate the radiation transport through shielding of several meters thickness and to determine the equivalent doses outside the shielding with sufficient accuracy is demonstrated using two examples under consideration of the variance reduction. Results of simulation calculations for activation estimation in accelerator facilities are presented.
Engineering Judgment and Natural Circulation Calculations
International Nuclear Information System (INIS)
Ferreri, J.C.; Ferreri, J.C.
2011-01-01
The analysis performed to establish the validity of computer code results in the particular field of natural circulation flow stability calculations is presented in the light of usual engineering practice. The effects of discretization and closure correlations are discussed and some hints to avoid undesired mistakes in the evaluations performed are given. Additionally, the results are presented for an experiment relevant to the way in which a (small) number of skilled, nuclear safety analysts and researchers react when facing the solution of a natural circulation problem. These results may be also framed in the concept of Engineering Judgment and are potentially useful for Knowledge Management activities.
Cobalamins uncovered by modern electronic structure calculations
DEFF Research Database (Denmark)
Kepp, Kasper Planeta; Ryde, Ulf
2009-01-01
electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among...... these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies...
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
Adaptation of GRS calculation codes for Soviet reactors
International Nuclear Information System (INIS)
Langenbuch, S.; Petri, A.; Steinborn, J.; Stenbok, I.A.; Suslow, A.I.
1994-01-01
The use of ATHLET for incident calculation of WWER has been tested and verified in numerous calculations. Further adaptation may be needed for the WWER 1000 plants. Coupling ATHLET with the 3D nuclear model BIPR-8 for WWER cores clearly improves studies of the influence of neutron kinetics. In the case of FBMK reactors ATHLET calculations show that typical incidents in the complex RMBK reactors can be calculated even though verification still has to be worked on. Results of the 3D-core model QUABOX/CUBBOX-HYCA show good correlation of calculated and measured values in reactor plants. Calculations carried out to date were used to check essential parameters influencing RBMK core behaviour especially dependence of effective voidre activity on the number of control rods. (orig./HP) [de
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
CANISTER HANDLING FACILITY CRITICALITY SAFETY CALCULATIONS
Energy Technology Data Exchange (ETDEWEB)
C.E. Sanders
2005-04-07
This design calculation revises and updates the previous criticality evaluation for the canister handling, transfer and staging operations to be performed in the Canister Handling Facility (CHF) documented in BSC [Bechtel SAIC Company] 2004 [DIRS 167614]. The purpose of the calculation is to demonstrate that the handling operations of canisters performed in the CHF meet the nuclear criticality safety design criteria specified in the ''Project Design Criteria (PDC) Document'' (BSC 2004 [DIRS 171599], Section 4.9.2.2), the nuclear facility safety requirement in ''Project Requirements Document'' (Canori and Leitner 2003 [DIRS 166275], p. 4-206), the functional/operational nuclear safety requirement in the ''Project Functional and Operational Requirements'' document (Curry 2004 [DIRS 170557], p. 75), and the functional nuclear criticality safety requirements described in the ''Canister Handling Facility Description Document'' (BSC 2004 [DIRS 168992], Sections 3.1.1.3.4.13 and 3.2.3). Specific scope of work contained in this activity consists of updating the Category 1 and 2 event sequence evaluations as identified in the ''Categorization of Event Sequences for License Application'' (BSC 2004 [DIRS 167268], Section 7). The CHF is limited in throughput capacity to handling sealed U.S. Department of Energy (DOE) spent nuclear fuel (SNF) and high-level radioactive waste (HLW) canisters, defense high-level radioactive waste (DHLW), naval canisters, multicanister overpacks (MCOs), vertical dual-purpose canisters (DPCs), and multipurpose canisters (MPCs) (if and when they become available) (BSC 2004 [DIRS 168992], p. 1-1). It should be noted that the design and safety analyses of the naval canisters are the responsibility of the U.S. Department of the Navy (Naval Nuclear Propulsion Program) and will not be included in this document. In addition, this calculation is valid for
CANISTER HANDLING FACILITY CRITICALITY SAFETY CALCULATIONS
International Nuclear Information System (INIS)
C.E. Sanders
2005-01-01
This design calculation revises and updates the previous criticality evaluation for the canister handling, transfer and staging operations to be performed in the Canister Handling Facility (CHF) documented in BSC [Bechtel SAIC Company] 2004 [DIRS 167614]. The purpose of the calculation is to demonstrate that the handling operations of canisters performed in the CHF meet the nuclear criticality safety design criteria specified in the ''Project Design Criteria (PDC) Document'' (BSC 2004 [DIRS 171599], Section 4.9.2.2), the nuclear facility safety requirement in ''Project Requirements Document'' (Canori and Leitner 2003 [DIRS 166275], p. 4-206), the functional/operational nuclear safety requirement in the ''Project Functional and Operational Requirements'' document (Curry 2004 [DIRS 170557], p. 75), and the functional nuclear criticality safety requirements described in the ''Canister Handling Facility Description Document'' (BSC 2004 [DIRS 168992], Sections 3.1.1.3.4.13 and 3.2.3). Specific scope of work contained in this activity consists of updating the Category 1 and 2 event sequence evaluations as identified in the ''Categorization of Event Sequences for License Application'' (BSC 2004 [DIRS 167268], Section 7). The CHF is limited in throughput capacity to handling sealed U.S. Department of Energy (DOE) spent nuclear fuel (SNF) and high-level radioactive waste (HLW) canisters, defense high-level radioactive waste (DHLW), naval canisters, multicanister overpacks (MCOs), vertical dual-purpose canisters (DPCs), and multipurpose canisters (MPCs) (if and when they become available) (BSC 2004 [DIRS 168992], p. 1-1). It should be noted that the design and safety analyses of the naval canisters are the responsibility of the U.S. Department of the Navy (Naval Nuclear Propulsion Program) and will not be included in this document. In addition, this calculation is valid for the current design of the CHF and may not reflect the ongoing design evolution of the facility
International Nuclear Information System (INIS)
Nimal, J.C.; Bourdet, L.; Guilleret, J.C.; Hedin, F.
1988-01-01
Fluence and damage calculations on PWR pressure vessels and irradiation test specimens are presented for two types of reactor: the franco-belgian (reactor CHOOZ) and the french reactors (CPY program). Comparisons with measurements are given for activation foils and fission detectors; most of them are about irradiation test specimen locations; comparisons are made for the Chooz plant on vessel stainless steel samplings and in the reactor pit
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)
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)
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....
Ramalingam, S; Jayaprakash, A; Mohan, S; Karabacak, M
2011-11-01
FT-IR and FT-Raman (4000-100 cm(-1)) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational frequencies obtained by HF and DFT (LSDA/B3LYP/B3PW91) at 6-31G(d,p) and 6-311G(d,p) basis sets. The results of the calculations have been used to simulate IR and Raman spectra for the molecule that showed good agreement with the observed spectra. The potential energy distribution (PED) corresponding to each of the observed frequencies are calculated which confirms the reliability and precision of the assignment and analysis of the vibrational fundamentals modes. The oscillation of vibrational frequencies of butadiene due to the couple of methyl group is also discussed. A study on the electronic properties such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties of the title compound at different temperatures reveal the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H). Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.
SR 97 - Radionuclide transport calculations
Energy Technology Data Exchange (ETDEWEB)
Lindgren, Maria [Kemakta Konsult AB, Stockholm (Sweden); Lindstroem, Fredrik [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden)
1999-12-01
An essential component of a safety assessment is to calculate radionuclide release and dose consequences for different scenarios and cases. The SKB tools for such a quantitative assessment are used to calculate the maximum releases and doses for the hypothetical repository sites Aberg, Beberg and Ceberg for the initial canister defect scenario and also for the glacial melting case for Aberg. The reasonable cases, i.e. all parameters take reasonable values, results in maximum biosphere doses of 5x10{sup -8} Sv/yr for Aberg, 3x10{sup -8} Sv/yr for Beberg and 1x10{sup -8} Sv/yr for Ceberg for peat area. These doses lie significantly below 0.15 mSv/yr. (A dose of 0.15 mSv/yr for unit probability corresponds to the risk limit of 10{sup -5} per year for the most exposed individuals recommended in regulations.) The conclusion that the maximum risk would lie well below 10{sup -5} per year is also demonstrated by results from the probabilistic calculations, which directly assess the resulting risk by combining dose and probability estimates. The analyses indicate that the risk is 2x10{sup -5} Sv/yr for Aberg, 8x10{sup -7} Sv/yr for Beberg and 3x10{sup -8} Sv/yr for Ceberg. The analysis shows that the most important parameters in the near field are the number of defective canisters and the instant release fraction. The influence from varying one parameter never changes the doses as much as an order of magnitude. In the far field the most important uncertainties affecting release and retention are associated with permeability and connectivity of the fractures in the rock. These properties affect several parameters. Highly permeable and well connected fractures imply high groundwater fluxes and short groundwater travel times. Sparsely connected or highly variable fracture properties implies low flow wetted surface along migration paths. It should, however, be remembered that the far-field parameters have little importance if the near-field parameters take their reasonable
SR 97 - Radionuclide transport calculations
International Nuclear Information System (INIS)
Lindgren, Maria; Lindstroem, Fredrik
1999-12-01
An essential component of a safety assessment is to calculate radionuclide release and dose consequences for different scenarios and cases. The SKB tools for such a quantitative assessment are used to calculate the maximum releases and doses for the hypothetical repository sites Aberg, Beberg and Ceberg for the initial canister defect scenario and also for the glacial melting case for Aberg. The reasonable cases, i.e. all parameters take reasonable values, results in maximum biosphere doses of 5x10 -8 Sv/yr for Aberg, 3x10 -8 Sv/yr for Beberg and 1x10 -8 Sv/yr for Ceberg for peat area. These doses lie significantly below 0.15 mSv/yr. (A dose of 0.15 mSv/yr for unit probability corresponds to the risk limit of 10 -5 per year for the most exposed individuals recommended in regulations.) The conclusion that the maximum risk would lie well below 10 -5 per year is also demonstrated by results from the probabilistic calculations, which directly assess the resulting risk by combining dose and probability estimates. The analyses indicate that the risk is 2x10 -5 Sv/yr for Aberg, 8x10 -7 Sv/yr for Beberg and 3x10 -8 Sv/yr for Ceberg. The analysis shows that the most important parameters in the near field are the number of defective canisters and the instant release fraction. The influence from varying one parameter never changes the doses as much as an order of magnitude. In the far field the most important uncertainties affecting release and retention are associated with permeability and connectivity of the fractures in the rock. These properties affect several parameters. Highly permeable and well connected fractures imply high groundwater fluxes and short groundwater travel times. Sparsely connected or highly variable fracture properties implies low flow wetted surface along migration paths. It should, however, be remembered that the far-field parameters have little importance if the near-field parameters take their reasonable values. In that case almost all
Methodologies of Uncertainty Propagation Calculation
International Nuclear Information System (INIS)
Chojnacki, Eric
2002-01-01
After recalling the theoretical principle and the practical difficulties of the methodologies of uncertainty propagation calculation, the author discussed how to propagate input uncertainties. He said there were two kinds of input uncertainty: - variability: uncertainty due to heterogeneity, - lack of knowledge: uncertainty due to ignorance. It was therefore necessary to use two different propagation methods. He demonstrated this in a simple example which he generalised, treating the variability uncertainty by the probability theory and the lack of knowledge uncertainty by the fuzzy theory. He cautioned, however, against the systematic use of probability theory which may lead to unjustifiable and illegitimate precise answers. Mr Chojnacki's conclusions were that the importance of distinguishing variability and lack of knowledge increased as the problem was getting more and more complex in terms of number of parameters or time steps, and that it was necessary to develop uncertainty propagation methodologies combining probability theory and fuzzy theory
Thermodynamic Calculations for Systems Biocatalysis
DEFF Research Database (Denmark)
Abu, Rohana; Gundersen, Maria T.; Woodley, John M.
2015-01-01
the transamination of a pro-chiral ketone into a chiral amine (interesting in many pharmaceutical applications). Here, the products are often less energetically stable than the reactants, meaning that the reaction may be thermodynamically unfavourable. As in nature, such thermodynamically-challenged reactions can...... on the basis of kinetics. However, many of the most interesting non-natural chemical reactions which could potentially be catalysed by enzymes, are thermodynamically unfavourable and are thus limited by the equilibrium position of the reaction. A good example is the enzyme ω-transaminase, which catalyses...... be altered by coupling with other reactions. For instance, in the case of ω-transaminase, such a coupling could be with alanine dehydrogenase. Herein, the aim of this work is to identify thermodynamic bottlenecks within a multi-enzyme process, using group contribution method to calculate the Gibbs free...
Calculating utility prudency issue costs
International Nuclear Information System (INIS)
Nielsen, K.R.
1985-01-01
The nuclear industry, particularly utilities and their construction, engineering and vendor agents, is faced with a surging increase in prudency management audits. What started as primarily a nuclear project-oriented requirement has spread to encompass most significant utility capital construction projects. Such audits are often a precedent condition to commencement of rate hearings. The cost engineer, a primary major capital construction project participant, is required to develop or critique ''prudency issue'' costs as part of such audits. Although utility costs in the broadest sense are potentially at issue, this paper concentrates on the typical project/construction management costs. The costs of design, procurement and construction are all subject to the calculation process
Shielding calculations. Optimization vs. Paradigms
International Nuclear Information System (INIS)
Cornejo Diaz, Nestor; Hernandez Saiz, Alejandro; Martinez Gonzalez, Alina
2005-01-01
Many radiation shielding barriers in Cuba have been designed according to the criterion of Maxi-mum Projected Dose Rates. This fact has created the paradigm of low dose rates. Because of this, dose rate levels greater than units of Sv.h-1 would be considered unacceptable by many specialists, regardless of the real exposure times. Nowadays many shielding barriers are being designed using dose constraints in real exposure times. Behind the new barriers, dose rates could be notably greater than those behind the traditional ones, and it does not imply inadequate designs or constructive errors. In this work were obtained significant differences in dose rate levels and shield-ing thicknesses calculated by both methods for some typical installations. The work concludes that real exposure time approach is more adequate in order to optimise Radiation Protection, although this method should be carefully applied
Precipitates/Salts Model Calculations for Various Drift Temperature Environments
International Nuclear Information System (INIS)
Marnier, P.
2001-01-01
The objective and scope of this calculation is to assist Performance Assessment Operations and the Engineered Barrier System (EBS) Department in modeling the geochemical effects of evaporation within a repository drift. This work is developed and documented using procedure AP-3.12Q, Calculations, in support of ''Technical Work Plan For Engineered Barrier System Department Modeling and Testing FY 02 Work Activities'' (BSC 2001a). The primary objective of this calculation is to predict the effects of evaporation on the abstracted water compositions established in ''EBS Incoming Water and Gas Composition Abstraction Calculations for Different Drift Temperature Environments'' (BSC 2001c). A secondary objective is to predict evaporation effects on observed Yucca Mountain waters for subsequent cement interaction calculations (BSC 2001d). The Precipitates/Salts model is documented in an Analysis/Model Report (AMR), ''In-Drift Precipitates/Salts Analysis'' (BSC 2001b)
Estimate of cryoscopic calculations accuracy from fusibility diagrams
International Nuclear Information System (INIS)
Viting, L.M.; Gorbovskaya, G.P.
1975-01-01
The melting points of some lead and zinc salts, that can be used as solvents for ferrites in systems: PbMoO 4 -MgFe 2 O 4 , Zn 2 V 2 O 7 -NiFe 2 O 4 , Pb 3 (VO 4 ) 2 -MgFe 2 O 4 , have been calculated in accordance with the hypotetical mechanism of the solvent dissociation. The accuracy of cryoscopic calculations based on melting point curves is evaluated. Cryoscopic calculations permit to determin the solvent activity with the accuracy of +-0.3% and the heat of its fusion, with the accuracy of +-3%. The comparison of the calculated and experimental values of the entropy of melting, as well as calculated and experimental values of the cryoscopic constant elucidates the mechanism of dissociation of both the dissolved compound and the solvent
In-Drift Microbial Communities Model Validation Calculations
Energy Technology Data Exchange (ETDEWEB)
D. M. Jolley
2001-09-24
The objective and scope of this calculation is to create the appropriate parameter input for MING 1.0 (CSCI 30018 V1.0, CRWMS M&O 1998b) that will allow the testing of the results from the MING software code with both scientific measurements of microbial populations at the site and laboratory and with natural analogs to the site. This set of calculations provides results that will be used in model validation for the ''In-Drift Microbial Communities'' model (CRWMS M&O 2000) which is part of the Engineered Barrier System Department (EBS) process modeling effort that eventually will feed future Total System Performance Assessment (TSPA) models. This calculation is being produced to replace MING model validation output that is effected by the supersession of DTN MO9909SPAMING1.003 using its replacement DTN MO0106SPAIDM01.034 so that the calculations currently found in the ''In-Drift Microbial Communities'' AMR (CRWMS M&O 2000) will be brought up to date. This set of calculations replaces the calculations contained in sections 6.7.2, 6.7.3 and Attachment I of CRWMS M&O (2000) As all of these calculations are created explicitly for model validation, the data qualification status of all inputs can be considered corroborative in accordance with AP-3.15Q. This work activity has been evaluated in accordance with the AP-2.21 procedure, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', and is subject to QA controls (BSC 2001). The calculation is developed in accordance with the AP-3.12 procedure, Calculations, and prepared in accordance with the ''Technical Work Plan For EBS Department Modeling FY 01 Work Activities'' (BSC 2001) which includes controls for the management of electronic data.
In-Drift Microbial Communities Model Validation Calculation
Energy Technology Data Exchange (ETDEWEB)
D. M. Jolley
2001-10-31
The objective and scope of this calculation is to create the appropriate parameter input for MING 1.0 (CSCI 30018 V1.0, CRWMS M&O 1998b) that will allow the testing of the results from the MING software code with both scientific measurements of microbial populations at the site and laboratory and with natural analogs to the site. This set of calculations provides results that will be used in model validation for the ''In-Drift Microbial Communities'' model (CRWMS M&O 2000) which is part of the Engineered Barrier System Department (EBS) process modeling effort that eventually will feed future Total System Performance Assessment (TSPA) models. This calculation is being produced to replace MING model validation output that is effected by the supersession of DTN MO9909SPAMING1.003 using its replacement DTN MO0106SPAIDM01.034 so that the calculations currently found in the ''In-Drift Microbial Communities'' AMR (CRWMS M&O 2000) will be brought up to date. This set of calculations replaces the calculations contained in sections 6.7.2, 6.7.3 and Attachment I of CRWMS M&O (2000) As all of these calculations are created explicitly for model validation, the data qualification status of all inputs can be considered corroborative in accordance with AP-3.15Q. This work activity has been evaluated in accordance with the AP-2.21 procedure, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', and is subject to QA controls (BSC 2001). The calculation is developed in accordance with the AP-3.12 procedure, Calculations, and prepared in accordance with the ''Technical Work Plan For EBS Department Modeling FY 01 Work Activities'' (BSC 2001) which includes controls for the management of electronic data.
IN-DRIFT MICROBIAL COMMUNITIES MODEL VALIDATION CALCULATIONS
Energy Technology Data Exchange (ETDEWEB)
D.M. Jolley
2001-12-18
The objective and scope of this calculation is to create the appropriate parameter input for MING 1.0 (CSCI 30018 V1.0, CRWMS M&O 1998b) that will allow the testing of the results from the MING software code with both scientific measurements of microbial populations at the site and laboratory and with natural analogs to the site. This set of calculations provides results that will be used in model validation for the ''In-Drift Microbial Communities'' model (CRWMS M&O 2000) which is part of the Engineered Barrier System Department (EBS) process modeling effort that eventually will feed future Total System Performance Assessment (TSPA) models. This calculation is being produced to replace MING model validation output that is effected by the supersession of DTN M09909SPAMINGl.003 using its replacement DTN M00106SPAIDMO 1.034 so that the calculations currently found in the ''In-Drift Microbial Communities'' AMR (CRWMS M&O 2000) will be brought up to date. This set of calculations replaces the calculations contained in sections 6.7.2, 6.7.3 and Attachment I of CRWMS M&O (2000) As all of these calculations are created explicitly for model validation, the data qualification status of all inputs can be considered corroborative in accordance with AP-3.15Q. This work activity has been evaluated in accordance with the AP-2.21 procedure, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', and is subject to QA controls (BSC 2001). The calculation is developed in accordance with the AP-3.12 procedure, Calculations, and prepared in accordance with the ''Technical Work Plan For EBS Department Modeling FY 01 Work Activities'' (BSC 200 1) which includes controls for the management of electronic data.
In-Drift Microbial Communities Model Validation Calculations
International Nuclear Information System (INIS)
Jolley, D.M.
2001-01-01
The objective and scope of this calculation is to create the appropriate parameter input for MING 1.0 (CSCI 30018 V1.0, CRWMS MandO 1998b) that will allow the testing of the results from the MING software code with both scientific measurements of microbial populations at the site and laboratory and with natural analogs to the site. This set of calculations provides results that will be used in model validation for the ''In-Drift Microbial Communities'' model (CRWMS MandO 2000) which is part of the Engineered Barrier System Department (EBS) process modeling effort that eventually will feed future Total System Performance Assessment (TSPA) models. This calculation is being produced to replace MING model validation output that is effected by the supersession of DTN MO9909SPAMING1.003 using its replacement DTN MO0106SPAIDM01.034 so that the calculations currently found in the ''In-Drift Microbial Communities'' AMR (CRWMS MandO 2000) will be brought up to date. This set of calculations replaces the calculations contained in sections 6.7.2, 6.7.3 and Attachment I of CRWMS MandO (2000) As all of these calculations are created explicitly for model validation, the data qualification status of all inputs can be considered corroborative in accordance with AP-3.15Q. This work activity has been evaluated in accordance with the AP-2.21 procedure, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', and is subject to QA controls (BSC 2001). The calculation is developed in accordance with the AP-3.12 procedure, Calculations, and prepared in accordance with the ''Technical Work Plan For EBS Department Modeling FY 01 Work Activities'' (BSC 2001) which includes controls for the management of electronic data
IN-DRIFT MICROBIAL COMMUNITIES MODEL VALIDATION CALCULATIONS
International Nuclear Information System (INIS)
D.M. Jolley
2001-01-01
The objective and scope of this calculation is to create the appropriate parameter input for MING 1.0 (CSCI 30018 V1.0, CRWMS M andO 1998b) that will allow the testing of the results from the MING software code with both scientific measurements of microbial populations at the site and laboratory and with natural analogs to the site. This set of calculations provides results that will be used in model validation for the ''In-Drift Microbial Communities'' model (CRWMS M andO 2000) which is part of the Engineered Barrier System Department (EBS) process modeling effort that eventually will feed future Total System Performance Assessment (TSPA) models. This calculation is being produced to replace MING model validation output that is effected by the supersession of DTN M09909SPAMINGl.003 using its replacement DTN M00106SPAIDMO 1.034 so that the calculations currently found in the ''In-Drift Microbial Communities'' AMR (CRWMS M andO 2000) will be brought up to date. This set of calculations replaces the calculations contained in sections 6.7.2, 6.7.3 and Attachment I of CRWMS M andO (2000) As all of these calculations are created explicitly for model validation, the data qualification status of all inputs can be considered corroborative in accordance with AP-3.15Q. This work activity has been evaluated in accordance with the AP-2.21 procedure, ''Quality Determinations and Planning for Scientific, Engineering, and Regulatory Compliance Activities'', and is subject to QA controls (BSC 2001). The calculation is developed in accordance with the AP-3.12 procedure, Calculations, and prepared in accordance with the ''Technical Work Plan For EBS Department Modeling FY 01 Work Activities'' (BSC 200 1) which includes controls for the management of electronic data
[Calculation of workers' health care costs].
Rydlewska-Liszkowska, Izabela
2006-01-01
In different health care systems, there are different schemes of organization and principles of financing activities aimed at ensuring the working population health and safety. Regardless of the scheme and the range of health care provided, economists strive for rationalization of costs (including their reduction). This applies to both employers who include workers' health care costs into indirect costs of the market product manufacture and health care institutions, which provide health care services. In practice, new methods of setting costs of workers' health care facilitate regular cost control, acquisition of detailed information about costs, and better adjustment of information to planning and control needs in individual health care institutions. For economic institutions and institutions specialized in workers' health care, a traditional cost-effect calculation focused on setting costs of individual products (services) is useful only if costs are relatively low and the output of simple products is not very high. But when products form aggregates of numerous actions like those involved in occupational medicine services, the method of activity based costing (ABC), representing the process approach, is much more useful. According to this approach costs are attributed to the product according to resources used during different activities involved in its production. The calculation of costs proceeds through allocation of all direct costs for specific processes in a given institution. Indirect costs are settled on the basis of resources used during the implementation of individual tasks involved in the process of making a new product. In this method, so called map of processes/actions consisted in the manufactured product and their interrelations are of particular importance. Advancements in the cost-effect for the management of health care institutions depend on their managerial needs. Current trends in this regard primarily depend on treating all cost reference
Synthesis and DFT calculations of some 2-aminothiazoles
Rezania, Jafar; Behzadi, Hadi; Shockravi, Abbas; Ehsani, Morteza; Akbarzadeh, Elahe
2018-04-01
A series of 2-aminothiazole derivatives have been synthesized by the reaction of acetyl compounds with thiourea and iodine as catalyst under solvent-free condition, a green chemistry method. The quantum chemical calculations at the DFT/B3LYP level of theory in gas phase were carried out for starting acetyl derivatives. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and related reactivity descriptor of acetyl derivatives, as well as, enthalpy of reactions are calculated in order to investigate the reaction properties of acetyl compounds and yields of the reactions. The calculated reactivity descriptors are well correlated to activity of different acetyl derivatives.
COSTS CALCULATION OF TARGET COSTING METHOD
Directory of Open Access Journals (Sweden)
Sebastian UNGUREANU
2014-06-01
Full Text Available Cost information system plays an important role in every organization in the decision making process. An important task of management is ensuring control of the operations, processes, sectors, and not ultimately on costs. Although in achieving the objectives of an organization compete more control systems (production control, quality control, etc., the cost information system is important because monitors results of the other. Detailed analysis of costs, production cost calculation, quantification of losses, estimate the work efficiency provides a solid basis for financial control. Knowledge of the costs is a decisive factor in taking decisions and planning future activities. Managers are concerned about the costs that will appear in the future, their level underpinning the supply and production decisions as well as price policy. An important factor is the efficiency of cost information system in such a way that the information provided by it may be useful for decisions and planning of the work.
Quantum mechanical methods for calculation of force constants
International Nuclear Information System (INIS)
Mullally, D.J.
1985-01-01
The focus of this thesis is upon the calculation of force constants; i.e., the second derivatives of the potential energy with respect to nuclear displacements. This information is useful for the calculation of molecular vibrational modes and frequencies. In addition, it may be used for the location and characterization of equilibrium and transition state geometries. The methods presented may also be applied to the calculation of electric polarizabilities and infrared and Raman vibrational intensities. Two approaches to this problem are studied and evaluated: finite difference methods and analytical techniques. The most suitable method depends on the type and level of theory used to calculate the electronic wave function. Double point displacement finite differencing is often required for accurate calculation of the force constant matrix. These calculations require energy and gradient calculations on both sides of the geometry of interest. In order to speed up these calculations, a novel method is presented that uses geometry dependent information about the wavefunction. A detailed derivation for the analytical evaluation of force constants with a complete active space multiconfiguration self consistent field wave function is presented
Stability calculations for MHD magnets
International Nuclear Information System (INIS)
Turner, L.R.; Wang, S.T.; Harrang, J.
1978-01-01
When a cryostable composite conductor carrying current experiences a heat input from a mechanical perturbation, a normal region develops which initially propagates and then either collapses or continues to propagate. A computer model has been devised to study this phenomenon. The model incorporates initial or continuing heat input from mechanical perturbations, heat conducted to the neighboring elements of the conductor and, if appropriate, heat conducted through insulation to neighboring turns. Heat is transferred to the helium coolant according to a specified heat transfer coefficient. If the element of conductor is in a normal or current-sharing state, resistive heating also occurs. The (unstable) equilibrium state of heat generation and conduction has been studied; results agree with those of a static calculation. The model has been validated against experimental measurements of response to heat pulses. The model suffers from uncertainties in transient heat transfer to the helium, but even more from uncertainties in the perturbing heat pulse which the magnet might be expected to suffer
Selfconsistent calculations for hyperdeformed nuclei
Energy Technology Data Exchange (ETDEWEB)
Molique, H.; Dobaczewski, J.; Dudek, J.; Luo, W.D. [Universite Louis Pasteur, Strasbourg (France)
1996-12-31
Properties of the hyperdeformed nuclei in the A {approximately} 170 mass range are re-examined using the self-consistent Hartree-Fock method with the SOP parametrization. A comparison with the previous predictions that were based on a non-selfconsistent approach is made. The existence of the {open_quotes}hyper-deformed shell closures{close_quotes} at the proton and neutron numbers Z=70 and N=100 and their very weak dependence on the rotational frequency is suggested; the corresponding single-particle energy gaps are predicted to play a role similar to that of the Z=66 and N=86 gaps in the super-deformed nuclei of the A {approximately} 150 mass range. Selfconsistent calculations suggest also that the A {approximately} 170 hyperdeformed structures have neglegible mass asymmetry in their shapes. Very importantly for the experimental studies, both the fission barriers and the {open_quotes}inner{close_quotes} barriers (that separate the hyperdeformed structures from those with smaller deformations) are predicted to be relatively high, up to the factor of {approximately}2 higher than the corresponding ones in the {sup 152}Dy superdeformed nucleus used as a reference.
Calculating system reliability with SRFYDO
Energy Technology Data Exchange (ETDEWEB)
Morzinski, Jerome [Los Alamos National Laboratory; Anderson - Cook, Christine M [Los Alamos National Laboratory; Klamann, Richard M [Los Alamos National Laboratory
2010-01-01
SRFYDO is a process for estimating reliability of complex systems. Using information from all applicable sources, including full-system (flight) data, component test data, and expert (engineering) judgment, SRFYDO produces reliability estimates and predictions. It is appropriate for series systems with possibly several versions of the system which share some common components. It models reliability as a function of age and up to 2 other lifecycle (usage) covariates. Initial output from its Exploratory Data Analysis mode consists of plots and numerical summaries so that the user can check data entry and model assumptions, and help determine a final form for the system model. The System Reliability mode runs a complete reliability calculation using Bayesian methodology. This mode produces results that estimate reliability at the component, sub-system, and system level. The results include estimates of uncertainty, and can predict reliability at some not-too-distant time in the future. This paper presents an overview of the underlying statistical model for the analysis, discusses model assumptions, and demonstrates usage of SRFYDO.
Monte Carlo neutron and gamma-ray calculations
International Nuclear Information System (INIS)
Mendelsohn, Edgar
1987-01-01
Kerma in tissue and the activation produced in sulfur and cobalt due to prompt neutrons from the Hiroshima and Nagasaki bombs were calculated out to 2000 m from the hypocenter in 100 m increments. As neutron sources weapon output spectra calculated by investigators from the Los Alamos National Laboratory (LANL) were used. Other parameters, such as burst height and air and ground densities and compositions, were obtained from recent sources. The LLNL Monte Carlo transport code TART was used for these calculations. TART accesses the well-established 1985 ENDL cross-section library, which has built-in reaction cross sections. The zoning for this problem was a full two-dimensional geometry with a ceiling height of 1100 m and a ground thickness of 30 cm. For the Hiroshima calculations (including sulfur activation) and untilted source was used. However, a special sulfur activation problem using a source tilted 15 deg was run for which the ratios to the untilted case are reported. The TART code uses a technique for solving the transport equation that is different from that of the ORNL DOT code; it also draws on a specially evaluated cross-section library (ENDL) and uses a larger group structure than DOT. One of the purposes of this work was to instill confidence in the DOT calculations that will be used directly in the dose reassessment of A-bomb survivors. The TART results were compared with values calculated with the DOT code by investigators from ORNL and found to be in good agreement for the most part. However, the sulfur activation comparison is disappointing. Because the sulfur activation is caused by higher energy neutrons (which should have experienced fewer collisions than those causing cobalt activation, for example), better agreement than what is reported here would be expected
International Nuclear Information System (INIS)
Loewe, W.E.
1983-01-01
Cobalt activation calculations will be reviewed, and similar comparisons of sulfur activation interior to electrical insulators on power transmission lines will be discussed. The relationship between neutron tissue kermas one to two kilometers from hypocenter and the particular activations of cobalt and sulfur are reviewed. At present, measured and calculated quantities agree within associated uncertainties, which are substantial. Additional work to shrink these uncertainties will be discussed. Particular cobalt activation topics will include: the sensitivity to thermal neutrons outside the pillar; calculated values using actual Nagasaki concrete composition; and calculational advances to improve modelling of the actual configuration. Particular sulfur activation topics will include: absolute comparisons of measured and calculated ratios of dpm/gm of 32 P at all measured ranges, based on approximate experimental values for insulator attentuation and source radiations; the relationship between sulfur activation within a kilometer of hypocenter and kermas at two kilometers; and calculational advances to improve modelling of the actual configuration
Shielding calculations for the Intense Neutron Source Facility. Final report
International Nuclear Information System (INIS)
Battat, M.E.; Henninger, R.J.; Macdonald, J.L.; Dudziak, D.J.
1978-06-01
Results of shielding calculations for the Intnse Neutron Source (INS) facility are presented. The INS facility is designed to house two sources, each of which will produce D--T neutrons with intensities in the range from 1 to 3 x 10 15 n/s on a continuous basis. Topics covered include the design of the biological shield, use of two-dimensional discrete-ordinates results to specify the source terms for a Monte Carlo skyshine calculation, air activation, and dose rates in the source cell (after shutdown) due to activation of the biological shield
Software testing in roughness calculation
International Nuclear Information System (INIS)
Chen, Y L; Hsieh, P F; Fu, W E
2005-01-01
A test method to determine the function quality provided by the software for roughness measurement is presented in this study. The function quality of the software requirements should be part of and assessed through the entire life cycle of the software package. The specific function, or output accuracy, is crucial for the analysis of the experimental data. For scientific applications, however, commercial software is usually embedded with specific instrument, which is used for measurement or analysis during the manufacture process. In general, the error ratio caused by the software would be more apparent especially when dealing with relatively small quantities, like the measurements in the nanometer-scale range. The model of 'using a data generator' proposed by NPL of UK was applied in this study. An example of the roughness software is tested and analyzed by the above mentioned process. After selecting the 'reference results', the 'reference data' was generated by a programmable 'data generator'. The filter function of 0.8 mm long cutoff value, defined in ISO 11562 was tested with 66 sinusoid data at different wavelengths. Test results from commercial software and CMS written program were compared to the theoretical data calculated from ISO standards. As for the filter function in this software, the result showed a significant disagreement between the reference and test results. The short cutoff feature for filtering at the high frequencies does not function properly, while the long cutoff feature has the maximum difference in the filtering ratio, which is more than 70% between the wavelength of 300 μm and 500 μm. Conclusively, the commercial software needs to be tested more extensively for specific application by appropriate design of reference dataset to ensure its function quality
Nonlinear calculations for bump Cepheids
International Nuclear Information System (INIS)
Hodson, S.W.; Cox, A.N.
1979-01-01
Hydrodynamic calculations to find strictly periodic solutions for the fundamental mode pulsations of 7 M/sub sun/ models were made using the von Sengbusch--Stellingwerf relaxation method. The models have a helium enrichment in the surface convection zones to Y = 0.78, which from the linear theory period ratio π 2 /π 0 and the Simon and Schmidt resonance hypothesis, should give the observed Hertzsprung progression of light and velocity curve bump phase with period. These surface helium enhanced models show the proper nonlinear bump phase behavior without resort to any mass loss before or during the blue loop phases of yellow giant evolution. At 6000 K and the evolution theory luminosity of 4744 L/sub sun/ for 7 M/sub sun/, that is, at a fundamental mode period of 8.5 day, the velocity curve bump is well after the maximum expansion velocity. At 5400 K and at the same luminosity (period of 12.5 days), there is a bump on the velocity curve well before maximum expansion velocity time. The latter case seems to exhibit the Christy echos but not the former. The echo interpretation may not be appropriate for these masses which are larger than the anomalous masses used by Christy, Stobie, and Adams. Resonance of the fundamental and second overtone modes should not necessarily show echos of surface disturbances from the center. The conclusion is that helium enrichment in the surface convection zones can adequately explain observations of bump Cepheids at evolution theory masses. 12 references
GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison
Ma, Chao; Wang, Lirong; Xie, Xiang-Qun
2012-01-01
Chemical similarity calculation plays an important role in compound library design, virtual screening, and “lead” optimization. In this manuscript, we present a novel GPU-accelerated algorithm for all-vs-all Tanimoto matrix calculation and nearest neighbor search. By taking advantage of multi-core GPU architecture and CUDA parallel programming technology, the algorithm is up to 39 times superior to the existing commercial software that runs on CPUs. Because of the utilization of intrinsic GPU instructions, this approach is nearly 10 times faster than existing GPU-accelerated sparse vector algorithm, when Unity fingerprints are used for Tanimoto calculation. The GPU program that implements this new method takes about 20 minutes to complete the calculation of Tanimoto coefficients between 32M PubChem compounds and 10K Active Probes compounds, i.e., 324G Tanimoto coefficients, on a 128-CUDA-core GPU. PMID:21692447
Development of internal dose calculation programing via food ingestion
International Nuclear Information System (INIS)
Kim, H. J.; Lee, W. K.; Lee, M. S.
1998-01-01
Most of dose for public via ingestion pathway is calculating for considering several pathways; which start from radioactive material released from a nuclear power plant to diffusion and migration. But in order to model these complicate pathways mathematically, some assumptions are essential and lots of input data related with pathways are demanded. Since there is uncertainty related with environment in these assumptions and input data, the accuracy of dose calculating result is not reliable. To reduce, therefore, these uncertain assumptions and inputs, this paper presents exposure dose calculating method using the activity of environmental sample detected in any pathway. Application of dose calculation is aim at peoples around KORI nuclear power plant and the value that is used to dose conversion factor recommended in ICRP Publ. 60
Audit calculation for the LOCA methodology for KSNP
Energy Technology Data Exchange (ETDEWEB)
Lee, Un Chul; Park, Chang Hwan; Choi, Yong Won; Yoo, Jun Soo [Seoul National Univ., Seoul (Korea, Republic of)
2006-11-15
The objective of this research is to perform the audit regulatory calculation for the LOCA methodology for KSNP. For LBLOCA calculation, several uncertainty variables and new ranges of those are added to those of previous KINS-REM to improve the applicability of KINS-REM for KSNP LOCA. And those results are applied to LBLOCA audit calculation by statistical method. For SBLOCA calculation, after selecting BATHSY9.1.b, which is not used by KHNP, the results of RELAP5/Mod3.3 and RELAP5/MOD3.3ef-sEM for KSNP SBLOCA are compared to evaluate the conservativeness or applicability of RELAP5/MOD3.3ef-sEM code for KSNP SBLOCA. The result of this research can be used to support the activities of KINS for reviewing the LOCA methodology for KSNP proposed by KHNP.