Graph theoretical calculation of systems reliability with semi-Markov processes

International Nuclear Information System (INIS)

Widmer, U.

1984-06-01

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

Effects of aerosol polydispersity on theoretical calculations of unattached fractions of radon progeny

International Nuclear Information System (INIS)

Bandi, F.; Khan, A.; Phillips, C.R.

1987-01-01

Theoretical calculations of unattached fractions of radon progeny require prediction of an attachment coefficient. Average attachment coefficients for aerosols of various count median diameters, CMD, and geometric standard deviations, σ/sub g/, are calculated using four different theories. These theories are: (1) the kinetic theory, (2) the diffusion theory, (3) the hybrid theory and (4) the kinetic-diffusion theory. Comparisons of the various calculated attachment coefficients are made and the implications of using either the kinetic or the diffusion theory to calculate unattached fractions for aerosols of various CMD and σg are discussed. Significant errors may arise in use of either the kinetic theory or the diffusion theory. Large and unacceptable errors arise in calculating unattached fractions of a polydisperse aerosol by characterizing the aerosol as monodisperse. Unattached fractions of RaA are calculated for two mine aerosols and a room aerosol

Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

Science.gov (United States)

Rokob, Tibor András; Srnec, Martin; Rulíšek, Lubomír

2012-05-21

In the last decade, we have witnessed substantial progress in the development of quantum chemical methodologies. Simultaneously, robust solvation models and various combined quantum and molecular mechanical (QM/MM) approaches have become an integral part of quantum chemical programs. Along with the steady growth of computer power and, more importantly, the dramatic increase of the computer performance to price ratio, this has led to a situation where computational chemistry, when exercised with the proper amount of diligence and expertise, reproduces, predicts, and complements the experimental data. In this perspective, we review some of the latest achievements in the field of theoretical (quantum) bioinorganic chemistry, concentrating mostly on accurate calculations of the spectroscopic and physico-chemical properties of open-shell bioinorganic systems by wave-function (ab initio) and DFT methods. In our opinion, the one-to-one mapping between the calculated properties and individual molecular structures represents a major advantage of quantum chemical modelling since this type of information is very difficult to obtain experimentally. Once (and only once) the physico-chemical, thermodynamic and spectroscopic properties of complex bioinorganic systems are quantitatively reproduced by theoretical calculations may we consider the outcome of theoretical modelling, such as reaction profiles and the various decompositions of the calculated parameters into individual spatial or physical contributions, to be reliable. In an ideal situation, agreement between theory and experiment may imply that the practical problem at hand, such as the reaction mechanism of the studied metalloprotein, can be considered as essentially solved.

Sub 100 nm proton beam micromachining: theoretical calculations on resolution limits

International Nuclear Information System (INIS)

Kan, J.A. van; Sum, T.C.; Osipowicz, T.; Watt, F.

2000-01-01

Proton beam micromachining is a novel direct-write process for the production of three-dimensional (3D) microstructures. A focused beam of MeV protons is scanned in a pre-determined pattern over a suitable resist material (e.g. PMMA or SU-8) and the latent image formed is subsequently developed chemically. In this paper calculations on theoretical resolution limits of proton beam micromachined three-dimensional microstructures are presented. Neglecting the finite beam size, a Monte Carlo ion transport code was used in combination with a theoretical model describing the delta-ray (δ-ray) energy deposition to determine the lateral energy deposition distribution in PMMA resist material. The energy deposition distribution of ion induced secondary electrons (δ-rays) has been parameterized using analytical models. It is assumed that the attainable resolution is limited by a convolution of the spread of the ion beam and energy deposition of the δ-rays

Theoretical modeling of zircon's crystal morphology according to data of atomistic calculations

Science.gov (United States)

Gromalova, Natalia; Nikishaeva, Nadezhda; Eremin, Nikolay

2017-04-01

Zircon is an essential mineral that is used in the U-Pb dating. Moreover, zircon is highly resistant to radioactive exposure. It is of great interest in solving both fundamental and applied problems associated with the isolation of high-level radioactive waste. There is significant progress in forecasting of the most energetically favorable crystal structures at the present time. Unfortunately, the theoretical forecast of crystal morphology at high technological level is under-explored nowadays, though the estimation of crystal equilibrium habit is extremely important in studying the physical and chemical properties of new materials. For the first time, the thesis about relation of the equilibrium shape of a crystal with its crystal structure was put forward in the works by O.Brave. According to it, the idealized habit is determined in the simplest case by a correspondence with the reticular densities Rhkl of individual faces. This approach, along with all subsequent corrections, does not take into account the nature of atoms and the specific features of the chemical bond in crystals. The atomistic calculations of crystal surfaces are commonly performed using the energetic characteristics of faces, namely, the surface energy (Esurf), which is a measure of the thermodynamic stability of the crystal face. The stable crystal faces are characterized by small positive values of Esurf. As we know from our previous research (Gromalova et al.,2015) one of the constitutive factors affecting the value of the surface energy in calculations is a choice of potentials model. In this regard, we studied several sets of parameters of atomistic interatomic potentials optimized previously. As the first test model («Zircon 1») were used sets of interatomic potentials of interaction Zr-O, Si-O and O-O in the form of Buckingham potentials. To improve playback properties of zircon additionally used Morse potential for a couple of Zr-Si, as well as the three-particle angular harmonic

Assessment of theoretical and experimental results in the calculation of atmospheric dilution factors in the Atucha I nuclear power plant

International Nuclear Information System (INIS)

Quintana, E.E.; Tossi, M.H.; Telleria, D.M.

1990-01-01

Collective doses produced during the normal working of the Atucha I Nuclear Power Plant are calculated using annual atmospheric factors. This work studies the behaviour of the dilution factors in different periods of the year in order to fit the calculated dose model applying factors from seasonal, monthly or weekly periods. The Radiation Protection Group of the C.N.E.A. have carried out continuous environmental monitoring in the surroundings of the Atucha I Nuclear Power Plant. These studies include the measurement of air tritium concentration, radionuclide that is found principally as tritiated water vapour. This isotope, normally released by the nuclear power plant was used as a tracer to assess the atmospheric dilution factors. Factors were calculated by two methods: an experimental one, based on environmental measurements of the tritium concentration in the surroundings of the nuclear power plant and another one by applying a theoretical model based on information from the micrometeorological tower located in the mentioned place. To carry out the environmental monitoring, four monitoring stations in the surroundings of the power plant were chosen. Three of them are approximately one kilometer from the plant and the fourth is 7.5 km away, near the city of Lima. To condense and collect the atmospheric water vapour, an overcooling system was used. The measurement was performed by liquid scintillation counting, previous alkaline electrolytical enrichment of the samples. The theoretical model uses hourly values of direction and wind intensity, as well as the atmospheric dispersive properties. Values obtained during the period 1976 to 1988 allowed, applying statistical tests, to validate the theoretical model and to observe seasonal variation of the dilution factors throughout the same year and between different years. Finally, results and graphics are presented showing that the behaviour of the dilution factors in different periods of the year. It is recommended to

Calculational-theoretical studies of the system of local automated regulators and lateral ionization chambers

International Nuclear Information System (INIS)

Aleksakov, A.N.; Emel'yanov, I.Ya.; Nikolaev, E.V.; Panin, V.M.; Podlazov, L.N.; Rogova, V.D.

1987-01-01

Methods of engineering synthesis of the systems for nuclear reactor local automated power regulation and radial-azimuthal energy distribution stabilization operating according to lateral ionization chamber signals are described. Results of calculational-theoretical investigations into the system efficiency and peculiarities of its reaction to some perturbations typical of the RBMK type reactors are considered

Measurements and theoretical calculations of diffused radiation and atmosphere lucidity

International Nuclear Information System (INIS)

Pelece, I.; Iljins, U.; Ziemelis, I.

2009-01-01

Align with other environment friendly renewable energy sources solar energy is widely used in the world. Also in Latvia solar collectors are used. However, in Latvia because of its geographical and climatic conditions there are some specific features in comparison with traditional solar energy using countries. These features lead to the necessity to pay more attention to diffused irradiance. Another factor affecting the received irradiance of any surface is lucidity of atmosphere. This factor has not been studied in Latvia yet. This article deals with evaluation of diffused irradiance, and also of lucidity of atmosphere. The diffused irradiance can be measured directly or as a difference between the global irradiance and the beam one. The lucidity of atmosphere can be calculated from the measurements of both global and beam irradiance, if the height of the sun is known. Therefore, measurements of both global and beam irradiance have been carried out, and the diffused irradiance calculated as a difference between the global irradiance and the beam one. For measuring of the global irradiance the dome solarimeter has been used. For measuring of the direct irradiance tracking to sun pirheliometer has been used. The measurements were performed in Riga from October 2008 till March 2009. The measurements were executed automatically after every 5 minutes. The obtained results have been analyzed taking into account also the data on nebulosity from the State agency Latvian Environment, Geology and Meteorology Agency. Also efforts to calculate theoretically the diffused irradiance from the height of the sun and the data of the nebulosity have been done. These calculated values have been compared with the measured ones. Good accordance is obtained. (author)

Correlation between experimental data of protonation of aromatic compounds at (+) atmospheric pressure photoionization and theoretically calculated enthalpies.

Science.gov (United States)

Ahmed, Arif; Lim, Dongwon; Choi, Cheol Ho; Kim, Sunghwan

2017-06-30

The theoretical enthalpy calculated from the overall protonation reaction (electron transfer plus hydrogen transfer) in positive-mode (+) atmospheric-pressure photoionization (APPI) was compared with experimental results for 49 aromatic compounds. A linear relationship was observed between the calculated ΔH and the relative abundance of the protonated peak. The parameter gives reasonable predictions for all the aromatic hydrocarbon compounds used in this study. A parameter is devised by combining experimental MS data and high-level theoretical calculations. A (+) APPI Q Exactive Orbitrap mass spectrometer was used to obtain MS data for each solution. B3LYP exchange-correlation functions with the standard 6-311+G(df,2p) basis set was used to perform density functional theory (DFT) calculations. All the molecules with ΔH toluene clusters produced protonated ions, regardless of the desolvation temperature. For molecules with ΔH >0, molecular ions were more abundant at typical APPI desolvation temperatures (300°C), while the protonated ions became comparable or dominant at higher temperatures (400°C). The toluene cluster size was an important factor when predicting the ionization behavior of aromatic hydrocarbon ions in (+) APPI. The data used in this study clearly show that the theoretically calculated reaction enthalpy (ΔH) of protonation with toluene dimers can be used to predict the protonation behavior of aromatic compounds. When compounds have a negative ΔH value, the types of ions generated for aromatic compounds could be very well predicted based on the ΔH value. The ΔH can explain overall protonation behavior of compounds with ΔH values >0. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Theoretical background and user's manual for the computer code on groundwater flow and radionuclide transport calculation in porous rock

International Nuclear Information System (INIS)

Shirakawa, Toshihiko; Hatanaka, Koichiro

2001-11-01

In order to document a basic manual about input data, output data, execution of computer code on groundwater flow and radionuclide transport calculation in heterogeneous porous rock, we investigated the theoretical background about geostatistical computer codes and the user's manual for the computer code on groundwater flow and radionuclide transport which calculates water flow in three dimension, the path of moving radionuclide, and one dimensional radionuclide migration. In this report, based on above investigation we describe the geostatistical background about simulating heterogeneous permeability field. And we describe construction of files, input and output data, a example of calculating of the programs which simulates heterogeneous permeability field, and calculates groundwater flow and radionuclide transport. Therefore, we can document a manual by investigating the theoretical background about geostatistical computer codes and the user's manual for the computer code on groundwater flow and radionuclide transport calculation. And we can model heterogeneous porous rock and analyze groundwater flow and radionuclide transport by utilizing the information from this report. (author)

Progress in theoretical calculation of transactinium isotope nuclear data

International Nuclear Information System (INIS)

Salvy, J.

1984-05-01

Considerable progress has been made in effective use of nuclear theory for evaluation purposes. During the past few years, a number of basic improvements have developed in nuclear models commonly used for data evaluation. Actinide data evaluation can also use such improvements, but in the actinide region a further complication arises from the presence of fission competition. Nevertheless, systematic prescriptions for calculating even predicting neutron cross sections within an extended actinide region are available. Many efforts in several laboratorie are currently devoted to improving nuclear codes to be used for evaluation purposes. However at the present time numerous basic parameters associated with the neutron-induced fission process as well as neutron and gamma-ray competition have to be predetermined as input. Systematic studies of the behaviour of these parameters have been initiated with the aim of finding general trends hopefully useful for extrapolation in cases where direct information is lacking. Such trends can emerge from suitable examination of a large number of coherent experimental data, coherent theoretical results, or a combination these. This seems at the present time to be the most promising means for improving the actinide data evaluation. The aim of this paper is only to review briefly some of the main improvements either achieved or under way. The concern will be theoretical aspects useful for evaluating actinide data in the restricted incident neutron energy range from 10 KeV to 20 MeV. It is intended to focus on examples of systematics and on some improvements expected from microscopic methods under development

New theoretical development for the calculating of physical properties of D2O

International Nuclear Information System (INIS)

Moreira, Osvaldo

2011-01-01

In this work we have developed a new method for calculating the physical properties of heavy water, D 2 O, using the Helmholtz free energy state function, A = U − T S, exclusively for this molecule. The state function has been calculated as ā = ā 0 +ā 1 (specific dimensionless values), where ā 0 is related to the properties of heavy water in gaseous state and ā 1 describes the liquid state. The canonical variables of the state function are absolute temperature and volume. To calculate the physical properties defining absolute pressure and temperature, here a variable change method was developed, based on the solution of a differential equation (function ζ) using numerical algorithms (scaling and Newton-Raphson). Physical quantities calculated are: density ϱ(specific volume υ), specific enthalpy h and entropy s. The results obtained agree completely with the values calculated by the National Institute of Standards and Technology (NIST). In this report it has also proposed an adjustment function to calculate the saturation absolute temperature of heavy water as a function of the pressure: T s (p) = exp[a·b(p)], where a is a vector of constant coefficients and b a vector function of pressure, using theoretical values and extending the wording proposed by the Oak Ridge National Laboratory. The new setting has an error less than 0.03%. (author)

Theoretical calculations of positron annihilation characteristics in inorganic solids -- Recent advances and problems

Science.gov (United States)

Sob, M.; Sormann, H.; Kuriplach, J.

Principles and applications of positron annihilation spectroscopy to electronic structure and defect studies are briefly reviewed and some recent advances and pending problems are illustrated by specific examples. In particular, it turns out that the sensitivity of calculated momentum densities of electron-positron annihilation pairs (MDAP) to the choice of electron crystal potential is higher or comparable to its sensitivity with respect to the choice of description of the electron-positron interaction. As a result, it is very hard to distinguish between various electron-positron interaction theories on the basis of the comparison of theoretical and experimental MDAPs. Furthermore, the positron affinity is determined theorttically for several systems having a band gap (semiconductors, insulators). It appears that the calculated positron affinities are significantly underestimated when compared to experimental data and, apparently, electron-positron interactions in such systems are not described satisfactorily by contemporary theoretical approaches. The above examples are related rather to electronic structure studies, but positrons are often used to investigate various open-volume defects in solids, which is dealt with in the last illustration. A non-selfconsistent computational technique suitable for the theoretical examination of configurations having large number (thousands) of non-equivalent atoms has been updated recently to treat non-periodic solids. It is based on the superposition of atomic densities in order to approximate the electronic density of the system studied. Though the charge redistribution due to selfconsistency effects is neglected, positron annihilation characteristics are determined quite reasonably. This allows for studying properties of extended defects like grain boundaries (and other interfaces), dislocations, precipitates, etc., which is very helpful when interpreting experimental positron annihilation data. Our technique is

Calculating the Fee-Based Services of Library Institutions: Theoretical Foundations and Practical Challenges

Directory of Open Access Journals (Sweden)

Sysіuk Svitlana V.

2017-05-01

Full Text Available The article is aimed at highlighting features of the provision of the fee-based services by library institutions, identifying problems related to the legal and regulatory framework for their calculation, and the methods to implement this. The objective of the study is to develop recommendations to improve the calculation of the fee-based library services. The theoretical foundations have been systematized, the need to develop a Provision for the procedure of the fee-based services by library institutions has been substantiated. Such a Provision would protect library institution from errors in fixing the fee for a paid service and would be an informational source of its explicability. The appropriateness of applying the market pricing law based on demand and supply has been substantiated. The development and improvement of accounting and calculation, taking into consideration both industry-specific and market-based conditions, would optimize the costs and revenues generated by the provision of the fee-based services. In addition, the complex combination of calculation leverages with development of the system of internal accounting together with use of its methodology – provides another equally efficient way of improving the efficiency of library institutions’ activity.

Research in theoretical nuclear physics

International Nuclear Information System (INIS)

Udagawa, T.

1993-11-01

This report describes the accomplishments in basic research in nuclear physics carried out by the theoretical nuclear physics group in the Department of Physics at the University of Texas at Austin, during the period of November 1, 1992 to October 31, 1993. The work done covers three separate areas, low-energy nuclear reactions, intermediate energy physics, and nuclear structure studies. Although the subjects are thus spread among different areas, they are based on two techniques developed in previous years. These techniques are a powerful method for continuum-random-phase-approximation (CRPA) calculations of nuclear response and the breakup-fusion (BF) approach to incomplete fusion reactions, which calculation on a single footing of various incomplete fusion reaction cross sections within the framework of direct reaction theories. The approach was developed as a part of a more general program for establishing an approach to describing all different types of nuclear reactions, i.e., complete fusion, incomplete fusion and direct reactions, in a systematic way based on single theoretical framework

Self-condensation of n-(N-propyl)butanimine: NMR and mass spectral analyses and investigation by theoretical calculation

Energy Technology Data Exchange (ETDEWEB)

Manfrini, Rozangela Magalhaes; Teixeira, Flavia Rodrigues; Pilo-Veloso, Dorila; Alcantara, Antonio Flavio de Carvalho, E-mail: aalcantara@zeus.qui.ufmg.br [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Inst. de Ciencias Exatas. Dept. de Quimica; Nelson, David Lee [Universidade Federal de Minas Gerais (UFMG), Belo Horizonte, MG (Brazil). Fac. de Farmacia. Dept. de Quimica; Siqueira, Ezequias Pessoa de [Centro de Pesquisas Rene Rachou (FIOCRUZ), Belo Horizonte, MG (Brazil)

2012-07-01

The stability of N-propylbutanimine (1) was investigated under different experimental conditions. The acid-catalyzed self-condensation that produced the E-enimine (4) and Z-inimine (5) was studied by experimental analyses and theoretical calculations. Since the calculations for the energy of 5 indicated that it had a lower energy than 4, yet 4 was the principal product, the self-condensation of 1 must be kinetically controlled. (author)

Theoretical Study of the Compound Parabolic Trough Solar Collector

OpenAIRE

Dr. Subhi S. Mahammed; Dr. Hameed J. Khalaf; Tadahmun A. Yassen

2012-01-01

Theoretical design of compound parabolic trough solar collector (CPC) without tracking is presented in this work. The thermal efficiency is obtained by using FORTRAN 90 program. The thermal efficiency is between (60-67)% at mass flow rate between (0.02-0.03) kg/s at concentration ratio of (3.8) without need to tracking system.The total and diffused radiation is calculated for Tikrit city by using theoretical equations. Good agreement between present work and the previous work.

Accurate thermodynamic relations of the melting temperature of nanocrystals with different shapes and pure theoretical calculation

Energy Technology Data Exchange (ETDEWEB)

Zhu, Jinhua; Fu, Qingshan; Xue, Yongqiang, E-mail: xyqlw@126.com; Cui, Zixiang

2017-05-01

Based on the surface pre-melting model, accurate thermodynamic relations of the melting temperature of nanocrystals with different shapes (tetrahedron, cube, octahedron, dodecahedron, icosahedron, nanowire) were derived. The theoretically calculated melting temperatures are in relative good agreements with experimental, molecular dynamic simulation and other theoretical results for nanometer Au, Ag, Al, In and Pb. It is found that the particle size and shape have notable effects on the melting temperature of nanocrystals, and the smaller the particle size, the greater the effect of shape. Furthermore, at the same equivalent radius, the more the shape deviates from sphere, the lower the melting temperature is. The value of melting temperature depression of cylindrical nanowire is just half of that of spherical nanoparticle with an identical radius. The theoretical relations enable one to quantitatively describe the influence regularities of size and shape on the melting temperature and to provide an effective way to predict and interpret the melting temperature of nanocrystals with different sizes and shapes. - Highlights: • Accurate relations of T{sub m} of nanocrystals with various shapes are derived. • Calculated T{sub m} agree with literature results for nano Au, Ag, Al, In and Pb. • ΔT{sub m} (nanowire) = 0.5ΔT{sub m} (spherical nanocrystal). • The relations apply to predict and interpret the melting behaviors of nanocrystals.

Theoretical Study of the Compound Parabolic Trough Solar Collector

Directory of Open Access Journals (Sweden)

Dr. Subhi S. Mahammed

2012-06-01

Full Text Available Theoretical design of compound parabolic trough solar collector (CPC without tracking is presented in this work. The thermal efficiency is obtained by using FORTRAN 90 program. The thermal efficiency is between (60-67% at mass flow rate between (0.02-0.03 kg/s at concentration ratio of (3.8 without need to tracking system.The total and diffused radiation is calculated for Tikrit city by using theoretical equations. Good agreement between present work and the previous work.

Improved theoretical model of InN optical properties

International Nuclear Information System (INIS)

Ferreira da Silva, A.; Chubaci, J.F.D.; Matsuoka, M.; Freitas, J.A. Jr.; Tischler, J.G.; Baldissera, G.; Persson, C.

2014-01-01

The optical properties of InN are investigated theoretically by employing the projector augmented wave (PAW) method within Green's function and the screened Coulomb interaction approximation (GW o ). The calculated results are compared to previously reported calculations which use local density approximation combined with the scissors-operator approximation. The results of the present calculation are compared with reported values of the InN bandgap and with low temperature near infrared luminescence measurements of InN films deposited by a modified Ion Beam Assisted Deposition technique. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Calculation of ex-core detector responses

Energy Technology Data Exchange (ETDEWEB)

Wouters, R. de; Haedens, M. [Tractebel Engineering, Brussels (Belgium); Baenst, H. de [Electrabel, Brussels (Belgium)

2005-07-01

The purpose of this work carried out by Tractebel Engineering, is to develop and validate a method for predicting the ex-core detector responses in the NPPs operated by Electrabel. Practical applications are: prediction of ex-core calibration coefficients for startup power ascension, replacement of xenon transients by theoretical predictions, and analysis of a Rod Drop Accident. The neutron diffusion program PANTHER calculates node-integrated fission sources which are combined with nodal importance representing the contribution of a neutron born in that node to the ex-core response. These importance are computed with the Monte Carlo program MCBEND in adjoint mode, with a model of the whole core at full power. Other core conditions are treated using sensitivities of the ex-core responses to water densities, computed with forward Monte Carlo. The Scaling Factors (SF), or ratios of the measured currents to the calculated response, have been established on a total of 550 in-core flux maps taken in four NPPs. The method has been applied to 15 startup transients, using the average SF obtained from previous cycles, and to 28 xenon transients, using the SF obtained from the in-core map immediately preceding the transient. The values of power (P) and axial offset (AOi) reconstructed with the theoretical calibration agree well with the measured values. The ex-core responses calculated during a rod drop transient have been successfully compared with available measurements, and with theoretical data obtained by alternative methods. In conclusion, the method is adequate for the practical applications previously listed. (authors)

The role of ab initio electronic structure calculations in studies of the strength of materials

International Nuclear Information System (INIS)

Sob, M.; Friak, M.; Legut, D.; Fiala, J.; Vitek, V.

2004-01-01

In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni 3 Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed

Theoretical investigation on the inclusion of TCDD with β-cyclodextrin by performing QM calculations and MD simulations

International Nuclear Information System (INIS)

Pan, Wenxiao; Zhang, Dongju; Zhan, Jinhua

2011-01-01

Highlights: → We study the inclusion mechanism of TCDD with β-CD by theoretical methods. → Clearly, the formation of inclusion complex is an energetically driven process. → The inclusion complex can be detected by IR and Raman techniques. → The results imply that β-CD may be used as a host molecule to enrich TCDD molecules. - Abstract: The rapid enrichment and detection of trace polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are currently challenging issues in the field of environmental science. In this paper, by performing quantum chemistry (QM) calculations and molecular dynamics (MD) simulations, we studied the inclusion complexation of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), a representative PCDD molecule, with β-cyclodextrin (β-CD), one of the widely used compounds in supramolecular chemistry. The calculated results reveal that the stable inclusion complex can be formed in both the gas phase and solvent, which proposes that β-CD may serve as a potential substrate enriching TCDD. The calculated vibrational spectra indicate that the infrared (IR) and Raman spectroscopy may be suitable for the detection of β-CD-modified TCDD. The present theoretical results may be informative to environmental scientists who are devoting themselves to developing effective methods for detection and treatment of POPs.

An assessment of some theoretical models used for the calculation of the refractive index of InXGa1-xAs

Science.gov (United States)

Engelbrecht, J. A. A.

2018-04-01

Theoretical models used for the determination of the refractive index of InXGa1-XAs are reviewed and compared. Attention is drawn to some problems experienced with some of the models. Models also extended to the mid-infrared region of the electromagnetic spectrum. Theoretical results in the mid-infrared region are then compared to previously published experimental results.

Aqueous photodegradation of 4-tert-butylphenol: By-products, degradation pathway and theoretical calculation assessment

Energy Technology Data Exchange (ETDEWEB)

Wu, Yanlin [State Key Laboratory of Pollution Control and Resources Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092 (China); Shi, Jin; Chen, Hongche [Shanghai Key Laboratory of Atmospheric Particle Pollution and Prevention, Department of Environmental Science & Engineering, Fudan University, Shanghai 200433 (China); Zhao, Jianfu [State Key Laboratory of Pollution Control and Resources Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092 (China); Dong, Wenbo, E-mail: wbdong@fudan.edu.cn [Shanghai Key Laboratory of Atmospheric Particle Pollution and Prevention, Department of Environmental Science & Engineering, Fudan University, Shanghai 200433 (China)

2016-10-01

4-tert-butylphenol (4-t-BP), an endocrine disrupting chemical, is widely distributed in natural bodies of water but is difficult to biodegrade. In this study, we focused on the transformation of 4-t-BP in photo-initiated degradation processes. The steady-state photolysis and laser flash photolysis (LFP) experiments were conducted in order to elucidate its degradation mechanism. Identification of products was performed using the GC–MS, LC-MS and theoretical calculation techniques. The oxidation pathway of 4-t-BP by hydroxyl radical (HO·) was also studied and H{sub 2}O{sub 2} was added to produce HO·. 4-tert-butylcatechol and 4-tert-butylphenol dimer were produced in 4-t-BP direct photolysis. 4-tert-butylcatechol and hydroquinone were produced by the oxidation of HO·. But the formation mechanism of 4-tert-butylcatechol in the two processes was different. The benzene ring was fractured in 4-t-BP oxidation process and 29% of TOC was degraded after 16 h irradiation. - Highlights: • Photodegradation of 4-t-BP, an endocrine disrupting chemical, has been investigated. • 3 stable byproducts were identified from photolysis and oxidation processes. • 5 transient by-products were concluded from LFP experiments. • The theoretical calculation was performed to confirm the byproducts. • 4-t-BP was degraded with increasing efficiency: 254 nm < H{sub 2}O{sub 2}/313 nm < H{sub 2}O{sub 2}/254 nm.

An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

Science.gov (United States)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

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

Theoretical calculation and evaluation of complete neutron data for natural niobium

International Nuclear Information System (INIS)

Ma Gonggui; Zou Yiming; Wang Shiming

1990-07-01

An evaluation of a complete neutron nuclear data for natural niobium has been finished on the data measured by experiments up to 1989 and theoretical calculations with program MUP2 and AUJP. The purpose of present work is to build CENDL-2 databank (Chinese Evaluation Nuclear Data Library, second version) which replaces the CENDL-1 (first version of CENDL). The neutron energy for niobium is in the range of 10 -5 eV to 20 MeV. Data of cross section include total, elastic, nonelastic, total elastic, inelastic cross section to 13 discrete levels, inelastic continuum, (n,2n), (n,3n), (n,n ' α) + (n,αn ' ), (n,n ' p) + (n,pn ' ), (n,n ' d) + (n,dn ' ), (n,p), (n,d), (n,t), (n,α) and capture cross sections. Data for MT 251,252 and 253 as well as angular distributions and energy spectra of secondary neutrons are also given

Integral parameters for the Godiva benchmark calculated by using theoretical and adjusted fission spectra of 235U

International Nuclear Information System (INIS)

Caldeira, A.D.

1987-05-01

The theoretical and adjusted Watt spectrum representations for 235 U are used as weighting functions to calculate K eff and θ f 28 /θ f 25 for the benchmark Godiva. The results obtained show that the values of K eff and θ f 28 /θ f 25 are not affected by spectrum form change. (author) [pt

Field-theoretic calculation of kinetic helicity flux

Indian Academy of Sciences (India)

Given all these practical aspects, kinetic helicity is an important quantity to study in fluid turbulence. Turbulence involves millions of interacting modes. It is very difficult to analyze these modes theoretically as well as numerically. In recent times, a new numeri- cal procedure called 'large eddy simulations' (LES) has become ...

Calculation of the superconducting transition temperature in niobium

International Nuclear Information System (INIS)

Perlov, C.M.

1982-01-01

The author presents calculations of the superconducting transition temperature, T/sub c/, the electron-phonon coupling constant, lambda, and the spectral function, α 2 f(ω), for niobium. The author's calculations are based on an empirical pseudopotential method (EPM) band structure. Phonon linewidths are also given for longitudinal and transverse branches along different directions. The necessary electron-phonon matrix elements are evaluated using only the rigid-ion approximation by applying Green's theorem. The calculated value of T/sub c/ is 8.4 K which differs from the measured value by only 9%; the calculated lambda is 1.02. The spectral function and linewidths are compared to experimental and previous theoretical results

Detection limit calculations for different total reflection techniques

International Nuclear Information System (INIS)

Sanchez, H.J.

2000-01-01

In this work, theoretical calculations of detection limits for different total-reflection techniques are presented.. Calculations include grazing incidence (TXRF) and gracing exit (GEXRF) conditions. These calculations are compared with detection limits obtained for conventional x-ray fluorescence (XRF). In order to compute detection limits the Shiraiwa and Fujino's model to calculate x-ray fluorescence intensities was used. This model made certain assumptions and approximations to achieve the calculations, specially in the case of the geometrical conditions of the sample, and the incident and takeoff beams. Nevertheless the calculated data of detection limits for conventional XRF and total-reflection XRF show a good agreement with previous results. The model proposed here allows to analyze the different sources of background and the influence of the excitation geometry, which contribute to the understanding of the physical processes involved in the XRF analysis by total reflection. Finally, a comparison between detection limits in total-reflection analysis at grazing incidence and at grazing exit is carried out. Here a good agreement with the theoretical predictions of the reversibility principle is found, showing that detection limits are similar for both techniques. (author)

Improved scFv Anti-HIV-1 p17 Binding Affinity Guided from the Theoretical Calculation of Pairwise Decomposition Energies and Computational Alanine Scanning

Directory of Open Access Journals (Sweden)

Panthip Tue-ngeun

2013-01-01

Full Text Available Computational approaches have been used to evaluate and define important residues for protein-protein interactions, especially antigen-antibody complexes. In our previous study, pairwise decomposition of residue interaction energies of single chain Fv with HIV-1 p17 epitope variants has indicated the key specific residues in the complementary determining regions (CDRs of scFv anti-p17. In this present investigation in order to determine whether a specific side chain group of residue in CDRs plays an important role in bioactivity, computational alanine scanning has been applied. Molecular dynamics simulations were done with several complexes of original scFv anti-p17 and scFv anti-p17mutants with HIV-1 p17 epitope variants with a production run up to 10 ns. With the combination of pairwise decomposition residue interaction and alanine scanning calculations, the point mutation has been initially selected at the position MET100 to improve the residue binding affinity. The calculated docking interaction energy between a single mutation from methionine to either arginine or glycine has shown the improved binding affinity, contributed from the electrostatic interaction with the negative favorably interaction energy, compared to the wild type. Theoretical calculations agreed well with the results from the peptide ELISA results.

A fluorescent sensor based on dansyl-diethylenetriamine-thiourea conjugate: a through theoretical investigation

International Nuclear Information System (INIS)

Nguyen Khoa Hien; Nguyen Thi Ai Nhung; Duong Tuan Quang; Ho Quoc Dai; Nguyen Tien Trung

2015-01-01

A new dansyl-diethylenetriamine-thiourea conjugate (DT) for detection of Hg 2+ ions in aqueous solution has been theoretically designed and compared to our previously published results. The synthetic path, the optimized geometric structure and the characteristics of the DT were found by the theoretical calculations at the B3LYP/LanL2DZ level. Accordingly, the DT can react with Hg 2+ ion to form a product with quenched fluorescence. It is remarkable that the experimental results are in an excellent agreement with the theoretically evaluated data. (author)

Revision of standard molar enthalpies of formation of glycine and L-alanine in the gaseous phase on the basis of theoretical calculations

International Nuclear Information System (INIS)

Dorofeeva, Olga V.; Ryzhova, Oxana N.

2009-01-01

The standard molar enthalpies of formation of urea, glycine, and L-alanine in the gaseous phase at 298.15 K were calculated by the high-level Gaussian-3X method. The agreement with the available experimental data is very good for urea and glycine and, thus, supports the high accuracy of calculated values. A significant discrepancy between theoretical and experimental enthalpy of formation values for L-alanine provides a reason to reconsider the experimental data previously used to derive the standard molar enthalpy of formation of L-alanine in the gaseous phase at 298.15 K. To obtain a more reliable value of enthalpy of sublimation at 298.15 K, the heat capacity values of gaseous L-alanine were calculated by standard statistical thermodynamics formulae using molecular parameters determined from B3LYP/cc-pVTZ calculations. With the obtained value of C p,m 0 (L-alanine, g, 298.15 K) = 112.6 ± 4.0 J . K -1 . mol -1 the original published experimental values of enthalpy of sublimation of L-alanine were readjusted to the reference temperature: Δ cr g H m (L-alanine, 298.15 K) = 135.2 ± 2.0 kJ . mol -1 . This value, together with the experimental enthalpy of formation of solid L-alanine, Δ f H m 0 (L-alanine, cr, 298.15 K) = -560.0 ± 1.0 kJ . mol -1 [S.N. Ngauv, R. Sabbah, M. Laffitte, Thermochim. Acta 20 (1977) 371-380; I. Contineanu, D.I. Marchidan, Rev. Roum. Chim. 29 (1984) 43-48], gives a new value for the enthalpy of formation of L-alanine in the gaseous phase, Δ f H m 0 (L-alanine, g, 298.15 K) = -424.8 ± 2.0 kJ . mol -1 , which is in good agreement with our theoretical G3X result, -427.6 ± 4.0 kJ . mol -1 . The same procedure for glycine allowed us to improve the literature value of the enthalpy of formation for this compound, Δ f H m 0 (glycine, g, 298.15 K) = -393.7 ± 1.5 kJ . mol -1 . As a result a set of self-consistent thermochemical data for glycine and L-alanine is proposed

CDW-EIS theoretical calculations of projectile deflection for single ionization in highly charged ion-atom collisions

International Nuclear Information System (INIS)

Rodriguez, V.D.

2003-01-01

We present continuum distorted wave-eikonal initial state (CDW-EIS) theoretical calculations for the projectile deflection in single ionization of helium by heavy-ion impact as a function of ionized electron energies. These calculations account for the helium passive electron shielding in the internuclear interaction improving standard CDW-EIS theory. The results are compared with recent experimental results by impact of 100 MeV/amu C 6+ and 3.6 MeV/amu Au 53+ . For highly charged projectiles there is a poor quantitative agreement between theory and experiment. However, this refined calculation does share some qualitative features with the data. In particular the variation of the effective charge of the residual He + ion from Z eff =1 to Z eff =2 when going from small to large projectile scattering angles is able to represent a shoulder observed in the double differential cross sections. Important qualitative differences are observed at the level of triple differential cross sections

Theoretical calculation of G-value

International Nuclear Information System (INIS)

Sato, Shin

1979-01-01

The slowing down spectra of secondary electrons seem to be the most important concept in the case of considering the initial process of radiation chemistry. This paper is described on the consideration for it and the approximation method used. G-value can be determined by the result of integration of the product of the whole slowing down spectrum and the total production cross section of a product to be determined over electron energy. After the relation of G-value to electron beam irradiation and γ-ray decomposition are described, the calculated and experimental values are compared, unexpected agreement is obtained. The reason why the plausible G-values were obtained to such extent by rough calculation is not known. From these G-values, the production of O 3 from O 2 , the radiolysis of NO, the chemical ionization of excited acetylene and others were estimated. The most interesting object in radiation chemistry is the condensing phase. A simple but important problem in radiation chemistry is the definition of the ionization in condensing phase. That is, it is of problem that what distance electrons have to come away from their original molecule to regard as the ionization. The considerations on the size of spur produced in water by γ-irradiation, the distribution of ion pairs in a spur, and Jesse effect are also made. (Wakatsuki, Y.)

PREFACE: Proceedings of the First International Workshop on the Theoretical Calculation of ELNES and XANES (TEX2008) (Nagoya, Japan, 2-4 July 2008) Proceedings of the First International Workshop on the Theoretical Calculation of ELNES and XANES (TEX2008) (Nagoya, Japan, 2-4 July 2008)

Science.gov (United States)

Tanaka, Isao; Mizoguchi, Teruyasu; Yamamoto, Tomoyuki

2009-03-01

Both electron energy loss near edge structure (ELNES) spectroscopy and x-ray absorption near edge structure (XANES) spectroscopy provide information on the local structural and chemical environments of selected elements of interest. Recent technological progress in scanning transmission electron microscopy has enabled ELNES measurements with atomic column spatial resolution. Very dilute concentrations (nanograms per milliliter or ppb level) of dopants can be observed using third-generation synchrotron facilities when x-ray fluorescence is measured with highly efficient detectors. With such technical developments, ELNES and XANES have become established as essential tools in a large number of fields of natural science, including condensed matter physics, chemistry, mineralogy and materials science. In addition to these developments in experimental methodology, notable progress in reproducing spectra using theoretical methods has recently been made. Using first-principles methods, one can analyze and interpret spectra without reference to experiment. This is quite important since we are often interested in the analysis of exotic materials or specific atoms located at lattice discontinuities such as surfaces and interfaces, where appropriate experimental data are difficult to obtain. Using the structures predicted by reliable first-principles calculations, one can calculate theoretical ELNES and XANES spectra without too much difficulty even in such cases. Despite the fact that ELNES and XANES probe the same phenomenon—essentially the electric dipole transition from a core orbital to an unoccupied band—there have not been many opportunities for researchers in the two areas to meet and discuss. Theoretical calculations of ELNES spectra have been mainly confined to the electron microscopy community. On the other hand, the theory of XANES has been developed principally by researchers in the x-ray community. Publications describing the methods have been written more

Parametrisation of linear accelerator electron beam for computerised dosimetry calculations

International Nuclear Information System (INIS)

Millan, P.E.; Millan, S.; Hernandez, A.; Andreo, P.

1979-01-01

A previously published age-diffusion model has been adapted to obtain parameters for the Saggittaire linear accelerator electron beams. The calculations are shown and the results discussed. A comparison is presented between measured and predicted percentage depth doses for electron beams at various energies between 10 and 32 MeV. Theoretical isodose curves are compared, for an energy of 10 MeV, with experimental curves. The parameters obtained are used for computer electron isodose curve calculation in a program called FIJOE adapted from a previously published program. This program makes it possible to correct for irregular body contours, but not for internal inhomogeneities. (UK)

HIRFL-SSC trim coil currents calculation by conjugate gradients method

International Nuclear Information System (INIS)

Liu, W.

2005-01-01

For accelerating different kinds of ions to various energies, the HIRFL-SSC should form the corresponding isochronous magnetic field by its main coil and trim coils. Previously, there were errors in fitting the theoretical isochronous magnetic field in the small radius region, which led to some operation difficulties for ion acceleration in the inject region. After further investigation of the restrictive condition of the maximum current limitation, the trim coil currents for fitting the theoretical isochronous magnetic field were recalculated by the conjugate gradients method. Better results were obtained in the operation of HIRFL-SSC. This article introduces the procedure to calculate the trim coil currents. The calculation method of conjugate gradients is introduced and the fitting error is analysed. (author)

Photoelectron Angular Distributions of Transition Metal Dioxide Anions - a joint experimental and theoretical study

Science.gov (United States)

Iordanov, Ivan; Gunaratne, Dasitha; Harmon, Christopher; Sofo, Jorge; Castleman, A. W., Jr.

2012-02-01

Angular-resolved photoelectron spectroscopy (PES) studies of the MO2- (M=Ti, Zr, Hf, Co, Rh) clusters are presented for the first time along with theoretical calculations of their properties. We confirm previously reported non-angular PES results for the vertical detachment energies (VDE), vibrational energies and geometric structures of these clusters and further explore the effect of the 'lanthanide contraction' on the MO2- clusters by comparing the electronic spectra of 4d and 5d transition metal dioxides. Angular-resolved PES provides the angular momentum contributions to the HOMO of these clusters and we use theoretical calculations to examine the HOMO and compare to our experimental results. First-principles calculations are done using both density functional theory (DFT) and the coupled-cluster, singles, doubles and triples (CCSD(T)) methods.

A theoretical study of perovskite CsXCl3 (X=Pb, Cd) within first principles calculations

Energy Technology Data Exchange (ETDEWEB)

Ilyas, Bahaa M., E-mail: bahaastring@gmail.com [Department of Physics, University Of Dohuk (Iraq); Elias, Badal H. [Laboratory of Theoretical Physics, Department of Physics, Faculty of Sciences, University of Dohuk (Iraq)

2017-04-01

The structural, elastic, electronic, optical acoustic and thermodynamic properties of the cubic perovskite CsPbCl{sub 3} and CsCdCl{sub 3} unit cell, were studied using an ultra-soft pseudopotential plane wave, the Trouiller-Martins-Functional was utilized to perform these calculations. The study was implemented within both the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). the Generalized Gradient Approximation (GGA) scheme proposed by van Leeuwen-Baerends which is the same as the Perdew-Wang 92 functional have been carried out to preform our calculations. As for the Local Density Approximation (LDA) the Teter-Pade parametrization (4/93) was implemented which is the same as Perdew-Wang that in its turn reproduces the Ceperley-Alder-Functional. The computed GGA/LDA-lattice parameter for both CsCdCl{sub 3} and CsPbCl{sub 3} is in an exquisite agreement with the experimental and theoretical results. The energy band structure shows that CsCdCl{sub 3} is Γ–R indirect band gap insulator, while CsPbCl{sub 3} is an insulator with a direct band gap Γ–Γ separating the valence bands from the conduction bands, which shows metallic nature after pressure 30 GPa. A hybridization exists between Pb-p states and Cl-p states for CsPbCl{sub 3}, and Cd-p states and Cs-p states for the CsCdCl{sub 3} in the valence bonding region. Optimization of both cell shape (geometry) volume were investigated as pressure of 0–20 GPa and 0–40 GPa for the CsCdCl{sub 3} and CsPbCl{sub 3} respectively. The Pressure dependence of cubic perovskite elastic constants, Young modulus, bulk and shear moduli, Lame’s constants, elastic anisotropy factor, elastic wave velocities, phonon dispersion, Debye temperature and the density of states of CsXCl{sub 3} (X=Pb, Cd) were theoretically calculated and compared with the other available theoretical results. The above elastic constants reveal the fact that both compounds are stable and show nature of ductility. For

A theoretical and practical clarification on the calculation of reflection loss for microwave absorbing materials

Science.gov (United States)

Liu, Ying; Zhao, Kun; Drew, Michael G. B.; Liu, Yue

2018-01-01

Reflection loss is usually calculated and reported as a function of the thickness of microwave absorption material. However, misleading results are often obtained since the principles imbedded in the popular methods contradict the fundamental facts that electromagnetic waves cannot be reflected in a uniform material except when there is an interface and that there are important differences between the concepts of characteristic impedance and input impedance. In this paper, these inconsistencies have been analyzed theoretically and corrections provided. The problems with the calculations indicate a gap between the background knowledge of material scientists and microwave engineers and for that reason a concise review of transmission line theory is provided along with the mathematical background needed for a deeper understanding of the theory of reflection loss. The expressions of gradient, divergence, Laplacian, and curl operators in a general orthogonal coordinate system have been presented including the concept of reciprocal vectors. Gauss's and Stokes's theorems have been related to Green's theorem in a novel way.

Theoretical calculation on ICI reduction using digital coherent superposition of optical OFDM subcarrier pairs in the presence of laser phase noise.

Science.gov (United States)

Yi, Xingwen; Xu, Bo; Zhang, Jing; Lin, Yun; Qiu, Kun

2014-12-15

Digital coherent superposition (DCS) of optical OFDM subcarrier pairs with Hermitian symmetry can reduce the inter-carrier-interference (ICI) noise resulted from phase noise. In this paper, we show two different implementations of DCS-OFDM that have the same performance in the presence of laser phase noise. We complete the theoretical calculation on ICI reduction by using the model of pure Wiener phase noise. By Taylor expansion of the ICI, we show that the ICI power is cancelled to the second order by DCS. The fourth order term is further derived out and only decided by the ratio of laser linewidth to OFDM subcarrier symbol rate, which can greatly simplify the system design. Finally, we verify our theoretical calculations in simulations and use the analytical results to predict the system performance. DCS-OFDM is expected to be beneficial to certain optical fiber transmissions.

Statistical theory for calculating energy spectra of β-delayed neutrons

International Nuclear Information System (INIS)

Kawano, Toshihiko; Moeller, Peter; Wilson, William B.

2008-01-01

Theoretical β-delayed neutron spectra are calculated based on the Quasi-particle Random Phase Approximation (QRPA) and the Hauser-Feshbach statistical model. Neutron emissions from an excited daughter nucleus after β-decay to the granddaughter residual are more accurately calculated than previous evaluations, including all the microscopic nuclear structure information, such as a Gamow-Teller strength distribution and discrete states in the granddaughter. The calculated delayed-neutron spectra reasonably agree with those evaluations in the ENDF decay library, which are based on experimental data. The model was adopted to generate the delayed-neutron spectra for all 271 precursors. (authors)

Calculation of the viscosity of nuclear waste glass systems

International Nuclear Information System (INIS)

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

1990-01-01

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

Theoretical prediction of the electronic transport properties of the Al-Cu alloys based on the first-principle calculation and Boltzmann transport equation

Science.gov (United States)

Choi, Garam; Lee, Won Bo

Metal alloys, especially Al-based, are commonly-used materials for various industrial applications. In this paper, the Al-Cu alloys with varying the Al-Cu ratio were investigated based on the first-principle calculation using density functional theory. And the electronic transport properties of the Al-Cu alloys were carried out using Boltzmann transport theory. From the results, the transport properties decrease with Cu-containing ratio at the temperature from moderate to high, but with non-linearity. It is inferred by various scattering effects from the calculation results with relaxation time approximation. For the Al-Cu alloy system, where it is hard to find the reliable experimental data for various alloys, it supports understanding and expectation for the thermal electrical properties from the theoretical prediction. Theoretical and computational soft matters laboratory.

Substituent effect on redox potential of nitrido technetium complexes with Schiff base ligand. Theoretical calculations

International Nuclear Information System (INIS)

Takayama, T.; Sekine, T.; Kudo, H.

2003-01-01

Theoretical calculations based on the density functional theory (DFT) were performed to understand the effect of substituents on the molecular and electronic structures of technetium nitrido complexes with salen type Schiff base ligands. Optimized structures of these complexes are square pyramidal. The electron density on a Tc atom of the complex with electron withdrawing substituents is lower than that of the complex with electron donating substituents. The HOMO energy is lower in the complex with electron withdrawing substituents than that in the complex with electron donating substituents. The charge on Tc atoms is a good measure that reflects the redox potential of [TcN(L)] complex. (author)

Mathematical model and computer programme for theoretical calculation of calibration curves of neutron soil moisture probes with highly effective counters

International Nuclear Information System (INIS)

Kolev, N.A.

1981-07-01

A mathematical model based on the three group theory for theoretical calculation by means of computer of the calibration curves of neutron soil moisture probes with highly effective counters, is described. Methods for experimental correction of the mathematical model are discussed and proposed. The computer programme described allows the calibration of neutron probes with high or low effective counters, and central or end geometry, with or without linearizing of the calibration curve. The use of two calculation variants and printing of output data gives the possibility not only for calibration, but also for other researches. The separate data inputs for soil and probe temperature allow the temperature influence analysis. The computer programme and calculation examples are given. (author)

Relativistic QRPA calculation of β-decay rates of r-process nuclei

International Nuclear Information System (INIS)

Marketin, T.; Paar, N.; Niksic, T.

2009-01-01

The rapid neutron-capture process (r-process) is responsible for the creation of many nuclei heavier than iron. To describe the r-process, precise data is needed on a large number of neutron-rich nuclei, most of which are not experimentally reachable. One crucial parameter in modeling the nucleosynthesis are the half-lives of the nuclei through which the r-process runs. Therefore, it is of great importance to develop a reliable predictive model which can be applied to the decay of exotic nuclei. A fully self-consistent calculation of β-decay rates is presented, based on a microscopic theoretical framework. Nuclear ground state is determined using the Relativistic Hartree-Bogoliubov (RHB) model with density-dependent meson-nucleon coupling constants. Momentum dependent terms are also included to improve the density of single-particle states around the Fermi level via an increase of the effective nucleon mass [1]. Transition rates are calculated within the proton-neutron relativistic quasiparticle RPA using the same interaction that was used in the RHB equations. In this way no additional parameters are introduced in the RPA calculation. Weak interaction rates are calculated using the current-current formalism previously employed in the study of other astrophysically significant weak processes [2,3], which systematically includes the contributions of forbidden transitions. This theoretical framework will be utilized to study the contributions of forbidden transitions to the total decay rate in several mass regions. We will compare the calculated half-lives for several isotopic chains with previous calculations and experimental data and discuss possible improvements to the model.(author)

A theoretical and practical clarification on the calculation of reflection loss for microwave absorbing materials

Directory of Open Access Journals (Sweden)

Ying Liu

2018-01-01

Full Text Available Reflection loss is usually calculated and reported as a function of the thickness of microwave absorption material. However, misleading results are often obtained since the principles imbedded in the popular methods contradict the fundamental facts that electromagnetic waves cannot be reflected in a uniform material except when there is an interface and that there are important differences between the concepts of characteristic impedance and input impedance. In this paper, these inconsistencies have been analyzed theoretically and corrections provided. The problems with the calculations indicate a gap between the background knowledge of material scientists and microwave engineers and for that reason a concise review of transmission line theory is provided along with the mathematical background needed for a deeper understanding of the theory of reflection loss. The expressions of gradient, divergence, Laplacian, and curl operators in a general orthogonal coordinate system have been presented including the concept of reciprocal vectors. Gauss’s and Stokes’s theorems have been related to Green’s theorem in a novel way.

Electrochemistry of chlorogenic acid: experimental and theoretical studies

Energy Technology Data Exchange (ETDEWEB)

Namazian, Mansoor [Department of Chemistry, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of)]. E-mail: namazian@yazduni.ac.ir; Zare, Hamid R. [Department of Chemistry, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of)

2005-08-10

Cyclic voltammetry, chronoamperometry and rotating disk electrode voltammetry as well as quantum chemical methods, are used for electrochemical study of chlorogenic acid, as an important biological molecule. The standard formal potential, diffusion coefficient, and heterogeneous electron transfer rate constant of chlorogenic acid in aqueous solution are investigated. Acidic dissociation constant of chlorogenic acid is also obtained. Quantum mechanical calculations on oxidation of chlorogenic acid in aqueous solution, using density functional theory are presented. The change of Gibbs free energy and entropy of oxidation of chlorogenic acid are calculated using thermochemistry calculations. The calculations in aqueous solution are carried out with the use of polarizable continuum solvation method. Theoretical standard electrode potential of chlorogenic acid is achieved to be 0.580 V versus standard calomel electrode (SCE) which is in agreement with the experimental value of 0.617 V obtained experimentally in this work. The difference is consistent with the values we previously reported for other quinone derivatives.

Kind of approximate theoretical calculating formula of heat-exchange area for the vertical U-bend tube natural-circuit steam generator

International Nuclear Information System (INIS)

Luo Mingkun; Wang Fei; Huang Wei; Zhang Wenqi; Zhao Shan; Lu Lianghong

2001-01-01

A kind of approximate theoretical calculating formula of the vertical U-bend tube natural-circuit steam generator is deduced by using an approximate method, the results of this formula is compared with the heat exchanging areas of the real vertical U-bend tube natural-circuit steam generators, the absolute errors of them are below 8%

Theoretical calculations of L alpha one x-ray emission intensity ratios for uranium in various matrices: a comparison with experimental values

International Nuclear Information System (INIS)

Anderson, L.D.

1976-01-01

The U L/sub α1/ x-ray emission intensity ratios (I/sub lambda/sub L//I sub lambda/sub L/, sub 100 percent/sub UO 2 /) in various matrices were calculated using the fundamental parameters formula of Criss and Birks and mass absorption coefficients calculated from a formula developed by Dewey. The use of the intensity ratio made it unnecessary to know the fluorescence yield for the U L/sub III/ level, the probability of emission of the U L/sub α1/ line, and the jump ratios for the three absorption edges of uranium. Also, since an intensity ratio was used, the results are independent of the x-ray tube current and the spectral distribution of the x-ray tube. A method is presented to calculate the intensity ratios for x-ray tube voltages other than the value (45 kV) used in the calculations. The theoretical results are calculated and compared with the experimental results obtained for 141 matrices. Difficulties due to oxidation of some of the metal powders used in the sample preparation, to small concentrations of uranium, and to an excessively large number of elements present in some of the samples resulted in the invalidation of the experimental results for 91 of the matrices. For the remaining 50 matrices, the theoretical and experimental values agreed to within +-5 percent relative error for 36 matrices; to within +-5 percent to +- 10 percent for 7 matrices; to within +-10 percent to +-20 percent for 6 matrices; and was greater than +-20 percent for 1 matrix

Gibbs energies of protonation and complexation of platinum and vanadate metal ions with naringenin and phenolic acids: Theoretical calculations associated with experimental values

International Nuclear Information System (INIS)

Fazary, Ahmed E.; Alshihri, Ayed S.; Alfaifi, Mohammad Y.; Saleh, Kamel A.; Elbehairi, Serag Eldin I.; Fawy, Khaled F.; Abd-Rabboh, Hisham S.M.

2016-01-01

Highlights: • The experimental thermodynamic equilibrium and stability constants of vanadium and platinum complexes involving naringin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid were determined. • The theoretical calculations of the free energy changes associated with the ligand protonation, and metal ion–ligand complex formation equilibria using density function theory calculations, providing a complete picture of the microscopic equilibria of the studied complex systems. - Abstract: The Experimental thermodynamic equilibrium (pK_a values) and stability (log β) constants of vanadium and platinum binary and mixed ligand complexes involving naringenin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid were determined at 310.15 K in 0.16 mol·dm"−"3 KCl aqueous solutions using pH-potentiometric technique and by means of two estimation models (HYPERQUAD 2008 and Bjerrum–Calvin). The theoretical calculations of overall protonation and stability constants of the metal complex species in solution were predicted as the free energy change associated with the ligand protonation, and metal ion–ligand complex formation equilibria (species solvation/de-solvation) using ab initio and density function theory (DFT) calculations. The usage of the experimental potentiometry technique and theoretical predictions provides a complete picture of the microscopic equilibria of the studied systems (vanadium/platinum–naringenin–phenolic acid). Specifically, this theoretically DFT predications would be useful to determine the most real protonation constants of the studied bioligands in which the binding sites changes due to the ligand protonation/deprotonation equilibria. Also, the complexing capacities of vanadium and platinum towards naringenin, ferulic acid, p-coumaric acid, caffeic acid, vanillic acid, sinapic acid, and gallic acid in solutions were evaluated and discussed. From the

Quantum dynamics calculations using symmetrized, orthogonal Weyl-Heisenberg wavelets with a phase space truncation scheme. III. Representations and calculations.

Science.gov (United States)

Poirier, Bill; Salam, A

2004-07-22

In a previous paper [J. Theo. Comput. Chem. 2, 65 (2003)], one of the authors (B.P.) presented a method for solving the multidimensional Schrodinger equation, using modified Wilson-Daubechies wavelets, and a simple phase space truncation scheme. Unprecedented numerical efficiency was achieved, enabling a ten-dimensional calculation of nearly 600 eigenvalues to be performed using direct matrix diagonalization techniques. In a second paper [J. Chem. Phys. 121, 1690 (2004)], and in this paper, we extend and elaborate upon the previous work in several important ways. The second paper focuses on construction and optimization of the wavelength functions, from theoretical and numerical viewpoints, and also examines their localization. This paper deals with their use in representations and eigenproblem calculations, which are extended to 15-dimensional systems. Even higher dimensionalities are possible using more sophisticated linear algebra techniques. This approach is ideally suited to rovibrational spectroscopy applications, but can be used in any context where differential equations are involved.

Theoretical investigation of the secondary ionization in krypton and xenon

International Nuclear Information System (INIS)

Saffo, M.E.

1986-01-01

A theoretical investigation of the secondary ionization processes that responsible for the pre-breakdown ionization current growth in a uniform electric field was studied in krypton and xenon gases, especially at low values of E/P 0 which is corresponding to high values of pressure, since there are a number of possible secondary ionization processes. It is interesting to carry out a quantitative analysis for the generalized secondary ionization coefficient obtained previously by many workers in terms of the production of excited states and their diffusion to the cathode and their destruction rate in the gas body. From energy balance equation for the electrons in the discharge, the fractional percentage energy losses of ionization, excitation, and elastic collisions to the total energy gained by the electron from the field has been calculated for krypton and xenon, as a result of such calculations; the conclusion drawn is that at low values of E/P 0 the main energy loss of electrons are in excited collision. Therefore, we are adopting a theoretical calculation for W/α under the assumption that the photo-electron emission at the cathode is the predominated secondary ionization process. 14 tabs.; 12 figs.; 64 refs

Improved calculation of displacements per atom cross section in solids by gamma and electron irradiation

Energy Technology Data Exchange (ETDEWEB)

Piñera, Ibrahin, E-mail: ipinera@ceaden.edu.cu [Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, CEADEN, 30 St. 502, Playa 11300, Havana (Cuba); Cruz, Carlos M.; Leyva, Antonio; Abreu, Yamiel; Cabal, Ana E. [Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, CEADEN, 30 St. 502, Playa 11300, Havana (Cuba); Espen, Piet Van; Remortel, Nick Van [University of Antwerp, CGB, Groenenborgerlaan 171, 2020 Antwerpen (Belgium)

2014-11-15

Highlights: • We present a calculation procedure for dpa cross section in solids under irradiation. • Improvement about 10–90% for the gamma irradiation induced dpa cross section. • Improvement about 5–50% for the electron irradiation induced dpa cross section. • More precise results (20–70%) for thin samples irradiated with electrons. - Abstract: Several authors had estimated the displacements per atom cross sections under different approximations and models, including most of the main gamma- and electron-material interaction processes. These previous works used numerical approximation formulas which are applicable for limited energy ranges. We proposed the Monte Carlo assisted Classical Method (MCCM), which relates the established theories about atom displacements to the electron and positron secondary fluence distributions calculated from the Monte Carlo simulation. In this study the MCCM procedure is adapted in order to estimate the displacements per atom cross sections for gamma and electron irradiation. The results obtained through this procedure are compared with previous theoretical calculations. An improvement in about 10–90% for the gamma irradiation induced dpa cross section is observed in our results on regard to the previous evaluations for the studied incident energies. On the other hand, the dpa cross section values produced by irradiation with electrons are improved by our calculations in about 5–50% when compared with the theoretical approximations. When thin samples are irradiated with electrons, more precise results are obtained through the MCCM (in about 20–70%) with respect to the previous studies.

Theoretical calculations of the thermodynamic stability of ionic substitutions in hydroxyapatite under an aqueous solution environment

International Nuclear Information System (INIS)

Matsunaga, Katsuyuki; Murata, Hidenobu; Shitara, Kazuki

2010-01-01

Defect formation energies in materials generally depend on chemical potentials determined by a chemical equilibrium condition. In particular, an aqueous solution environment is important for biomaterials such as hydroxyapatite studied here. Therefore, a methodology to obtain ionic chemical potentials under chemical equilibrium between solid and aqueous solution was introduced, and was applied to substitutional divalent cations formed via ion exchange with Ca 2+ in hydroxyapatite. The calculated ranking of the stability of substitutional cations in HAp was in good agreement with the experimentally observed trend. The present theoretical approach would be useful to explore the thermodynamic stability of defects in materials subjected to an aqueous solution environment.

Theoretical and experimental study of fenofibrate and simvastatin

Science.gov (United States)

Nicolás Vázquez, Inés; Rodríguez-Núñez, Jesús Rubén; Peña-Caballero, Vicente; Ruvalcaba, Rene Miranda; Aceves-Hernandez, Juan Manuel

2017-12-01

Fenofibrate, an oral fibrate lipid lowering agent, and simvastatin, which reduces plasma levels of low-density lipoprotein cholesterol, are active pharmaceutical ingredients (APIs), currently in the market. We characterized these APIs by thermal analysis and conducted X-ray powder diffraction techniques. Studies should be carried out in the formulation stage before the final composition of a polypill may be established. Thus, it was found in thermochemical studies that both compounds present no chemical interactions in an equimolar mixture of solid samples at room temperature. Theoretical studies were employed to determine possible interactions between fenofibrate and simvastatin. A very weak intramolecular hydrogen bond is formed between the hydroxyl group (O5H5) of the simvastatin with chlorine and carbonyl group (C11O4, C1O2) of the fenofibrate molecule. These weak energy hydrogen bonds have no effect on the chemical stability of the compounds studied. The results were obtained using Density Functional Theory methods; particularly the BPE1BPE and B3LYP functional and 6-31++G** basis set. The values of energy show good approximation when are compared with similar calculations previously reported. Infrared spectra of monomers and dimers were obtained via theoretical calculations.

Theoretical Calculations of the Effect on Lattice Parameters of Emptying the Coolant Channels in a D{sub 2}O- Moderated and Cooled Natural Uranium Reactor

Energy Technology Data Exchange (ETDEWEB)

Weissglas, P [The Swedish State Power Board, Stockholm (Sweden)

1960-11-15

The purpose of the present study was to evaluate theoretically the effect of coolant boiling and subsequent void formation in a pressurized D{sub 2}O moderated and cooled reactor. The fuel rods were arranged in a cluster geometry and clad in Zr-2. The coolant was separated from the moderator by a Zr-2 shroud. In this geometry the following problems have been given special attention: l) calculation of the effective resonance integral, 2) thermal disadvantage factors, 3) fast fission effects, 4) leakage effects, 5) changes in epithermal absorption. No account has up to now been taken of the variation of these effects with position in the reactor and burnup. Some comparisons of the theoretical methods and measurements have been attempted. It is concluded that at the present time it is not possible to calculate the void coefficient with any accuracy but it may be possible to give an upper limit from theoretical consideration.

Theoretical model for calculation of molecular stopping power

International Nuclear Information System (INIS)

Xu, Y.J.

1984-01-01

A modified local plasma model based on the work of Linhard-Winther, Bethe, Brown, and Walske is established. The Gordon-Kim's molecular charged density model is employed to obtain a formula to evaluate the stopping power of many useful molecular systems. The stopping power of H 2 and He gas was calculated for incident proton energy ranging from 100 KeV to 2.5 MeV. The stopping power of O 2 , N 2 , and water vapor was also calculated for incident proton energy ranging from 40 keV to 2.5 MeV. Good agreement with experimental data was obtained. A discussion of molecular effects leading to departure from Bragg's rule is presented. The equipartition rule and the effect of nuclear momentum recoiling in stopping power are also discussed in the appendix. The calculation procedure presented hopefully can easily be extended to include the most useful organic systems such as the molecules composed of carbon, nitrogen, hydrogen and oxygen which are useful in radiation protection field

Design and theoretical calculation of novel GeSn fully-depleted n-tunneling FET with quantum confinement model for suppression on GIDL effect

Science.gov (United States)

Liu, Xiangyu; Hu, Huiyong; Wang, Meng; Miao, Yuanhao; Han, Genquan; Wang, Bin

2018-06-01

In this paper, a novel fully-depleted Ge1-xSnx n-Tunneling FET (FD Ge1-xSnx nTFET) with field plate is investigated theoretically based on the experiment previously published. The energy band structures of Ge1-xSnx are calculated by EMP and the band-to-band tunneling (BTBT) parameters of Ge1-xSnx are calculated by Kane's model. The electrical characteristics of FD Ge1-xSnx nTFET and FD Ge1-xSnx nTFET with field plate (FD-FP Ge1-xSnx nTFET) having various Sn compositions are investigated and simulated with quantum confinement model. The results indicated that the GIDL effect is serious in FD Ge1-xSnx nTFET. By employing the field plate structure, the GIDL effect of FD-FP Ge1-xSnx nTFET is suppressed and the off-state current Ioff is decreased more than 2 orders of magnitude having Sn compositions from 0 to 0.06 compared with FD Ge1-xSnx nTFET. The impact of the difference of work function between field plate metal and channel Φfps is also studied. With the optimized Φfps = 0.0 eV, the on-state current Ion = 4.6 × 10-5 A/μm, the off-state current Ioff = 1.6 × 10-13 A/μm and the maximum on/off ration Ion/Ioff = 2.9 × 108 are achieved.

Theoretical study of the properties of X-ray diffraction moiré fringes. I

International Nuclear Information System (INIS)

Yoshimura, Jun-ichi

2015-01-01

A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory, where the effect of the Pendellösung intensity oscillation on the moiré pattern is explained in detail. A detailed and comprehensive theoretical description of X-ray diffraction moiré fringes for a bicrystal specimen is given on the basis of a calculation by plane-wave dynamical diffraction theory. Firstly, prior to discussing the main subject of the paper, a previous article [Yoshimura (1997 ▸). Acta Cryst. A53, 810–812] on the two-dimensionality of diffraction moiré patterns is restated on a thorough calculation of the moiré interference phase. Then, the properties of moiré fringes derived from the above theory are explained for the case of a plane-wave diffraction image, where the significant effect of Pendellösung intensity oscillation on the moiré pattern when the crystal is strained is described in detail with theoretically simulated moiré images. Although such plane-wave moiré images are not widely observed in a nearly pure form, knowledge of their properties is essential for the understanding of diffraction moiré fringes in general

Calculation of nuclear-spin-relaxation rate for spin-polarized atomic hydrogen

International Nuclear Information System (INIS)

Ahn, R.M.C.; Eijnde, J.P.H.W.V.; Verhaar, B.J.

1983-01-01

Approximations introduced in previous calculations of spin relaxation for spin-polarized atomic hydrogen are investigated by carrying out a more exact coupled-channel calculation. With the exception of the high-temperature approximation, the approximations turn out to be justified up to the 10 -3 level of accuracy. It is shown that at the lowest temperatures for which experimental data are available, the high-temperature limit underestimates relaxation rates by a factor of up to 2. For a comparison with experimental data it is also of interest to pay attention to the expression for the atomic hydrogen relaxation rates in terms of transition amplitudes for two-particle collisions. Discrepancies by a factor of 2 among previous derivations of relaxation rates are pointed out. To shed light on these discrepancies we present two alternative derivations in which special attention is paid to identical-particle aspects. Comparing with experiment, we find our theoretical volume relaxation rate to be in better agreement with measured values than that obtained by other groups. The theoretical surface relaxation rate, however, still shows a discrepancy with experiment by a factor of order 50

Experimental-theoretical approach to carbon monoxide density calculation at the incipient stage of the fire indoors

Science.gov (United States)

Puzach, S. V.; Suleykin, E. V.; Akperov, R. G.; Nguyen, T. D.

2017-11-01

A new experimental-theoretical approach to the toxic gases concentrations assessment in case of fire indoors is offered. The analytical formulas for calculation of CO average volume density are received. These formulas do not contain the geometrical sizes of the room and surfaces dimensions of combustible materials and, therefore, are valid under conditions of as a small-scale fire as a large-scale fire. A small-scale experimental installation for modeling fire thermal and gas dynamics in the closed or open thermodynamic system has been designed. The results of the experiments on determining dependencies of CO average volume density from average volume temperature and oxygen average volume density as well as dependencies of specific coefficients of CO emission and specific mass rates of the combustible material gasification from the time of tests during the burning of wood, transformer oil and PVC cables shield are presented. The results of numerical experiments on CO density calculation in small and large scale rooms using the proposed analytical solutions, integral, zone and field models for calculation of fire thermal and gas dynamics are presented. The comparison with the experimental data obtained by the authors and given in the literature has been performed. It is shown that CO density calculation in the full-scale room at the incipient stage of the fire can be carried out taking into account only the experimental dependences of CO from temperature or O2 density, that have been obtained from small-scale experiments. Therefore the solution of the equation of carbon monoxide mass conservation law is not necessary.

Theoretical calculation of saturated absorption for multilevel atoms

International Nuclear Information System (INIS)

O'Kane, T.J.; Scholten, R.E.; Farrell, P.M.

1998-01-01

We present the first theoretical saturated absorption spectra for general multi-level atoms, using a model based on extensions of the optical Bloch equations, and using Monte Carlo averaging of the absorption of individual atoms with random trajectories through a standing wave. We are for the first time able to accurately predict the merging of hyperfine and cross-over resonances due to intensity dependent phenomena such as power broadening. Results for 20-level sodium and 24-level rubidium models are presented and compared to experiment, demonstrating excellent agreement

Model calculation for energy loss in ion-surface collisions

International Nuclear Information System (INIS)

Miraglia, J.E.; Gravielle, M.S.

2003-01-01

The so-called local plasma approximation is generalized to deal with projectiles colliding with surfaces of amorphous solids and with a specific crystalline structure (plannar channeling). Energy loss of protons grazingly colliding with aluminum, SnTe alloy, and LiF surfaces is investigated. The calculations agree quite well with previous theoretical results and explain the experimental findings of energy loss for aluminum and SnTe alloy, but they fall short to explain the data for LiF surfaces

Evaluation of covariance in theoretical calculation of nuclear data

International Nuclear Information System (INIS)

Kikuchi, Yasuyuki

1981-01-01

Covariances of the cross sections are discussed on the statistical model calculations. Two categories of covariance are discussed: One is caused by the model approximation and the other by the errors in the model parameters. As an example, the covariances are calculated for 100 Ru. (author)

A large-scale R-matrix calculation for electron-impact excitation of the Ne2 +, O-like ion

OpenAIRE

McLaughlin , B M; Lee , Teck-Ghee; Ludlow , J A; Landi , E; Loch , S D; Pindzola , M S; Ballance , C P

2011-01-01

Abstract The five J? levels within a np2 or np4 ground state complex provide an excellent testing ground for the comparison of theoretical line ratios with astrophysically observed values, in addition to providing valuable electron temperature and density diagnostics. The low temperature nature of the line ratios ensure that the theoretically derived values are sensitive to the underlying atomic structure and electron-impact excitation rates. Previous R- matrix calculations for the O-like ...

Theoretical calculation of shakeup intensities using Xa--SW wave functions

International Nuclear Information System (INIS)

Tse, J.S.; Loubriel, G.

1981-01-01

The ground and 1s core hole state molecular wave functions of CH 4 , NH 3 , H 2 O, and HF obtained from Xa--SW calculations using the touching spheres (TS) and overlapping spheres (OS) approximations are used to calculate the intensity of shakeup satellites observed in their ls core level photoelectron spectra. The sudden approximation was assumed in the calculation. In case of TS Xa--SW wave functions, the one electron overlap integral inside the intersphere was calculated via Green's theorem. For OS Xa--SW wave functions, the integration over the awkwardly shaped intersphere region was circumvented by distributing the intersphere charge into the atomic spheres according to the charge partition scheme suggested by Case and Karplus. Our results show that there are no significant differences between the shakeup energies calculated from the TS and OS approximations. However, shakeup intensities calculated from TS Xa--SW wave functions are more reliable and in better numerical agreement with experiment

Theoretical relation between halo current-plasma energy displacement/deformation in EAST

Science.gov (United States)

Khan, Shahab Ud-Din; Khan, Salah Ud-Din; Song, Yuntao; Dalong, Chen

2018-04-01

In this paper, theoretical model for calculating halo current has been developed. This work attained novelty as no theoretical calculations for halo current has been reported so far. This is the first time to use theoretical approach. The research started by calculating points for plasma energy in terms of poloidal and toroidal magnetic field orientations. While calculating these points, it was extended to calculate halo current and to developed theoretical model. Two cases were considered for analyzing the plasma energy when flows down/upward to the diverter. Poloidal as well as toroidal movement of plasma energy was investigated and mathematical formulations were designed as well. Two conducting points with respect to (R, Z) were calculated for halo current calculations and derivations. However, at first, halo current was established on the outer plate in clockwise direction. The maximum generation of halo current was estimated to be about 0.4 times of the plasma current. A Matlab program has been developed to calculate halo current and plasma energy calculation points. The main objective of the research was to establish theoretical relation with experimental results so as to precautionary evaluate the plasma behavior in any Tokamak.

Exchange coupling interactions in a Fe6 complex: A theoretical study using density functional theory

International Nuclear Information System (INIS)

Cauchy, Thomas; Ruiz, Eliseo; Alvarez, Santiago

2006-01-01

Theoretical methods based on density functional theory have been employed to analyze the exchange interactions in an Fe 6 complex. The calculated exchange coupling constants are consistent with an S=5 ground state and agree well with those reported previously for other Fe III polynuclear complexes. Ferromagnetic interactions may appear through exchange pathways formed by two bridging hydroxo or oxo ligands

Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

Science.gov (United States)

Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

2017-10-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminobenzoates

Science.gov (United States)

Samsonowicz, M.; Świsłocka, R.; Regulska, E.; Lewandowski, W.

2008-09-01

The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-aminobenzoic acid was studied by the methods of molecular spectroscopy. The vibrational (FT-IR, FT-Raman) and NMR ( 1H and 13C) spectra for 2-aminobenzoic acid and its alkali metal salts were recorded. The assignment of vibrational spectra was done on the basis of literature data, theoretical calculations and our previous experience. Characteristic shifts of bands and changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons ( 1H NMR) and carbons ( 13C NMR) in the series of studied alkali metal 2-aminobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G ∗∗ basis set. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and Raman spectra were obtained. The calculated parameters were compared to experimental characteristic of studied compounds.

Matrix isolation infrared spectroscopic and theoretical study of 1,1,1-trifluoro-2-chloroethane (HCFC-133a)

Science.gov (United States)

Rodrigues, Gessenildo Pereira; Lucena, Juracy Régis; Ventura, Elizete; Andrade do Monte, Silmar; Reva, Igor; Fausto, Rui

2013-11-01

The molecular structure and infrared spectrum of the atmospheric pollutant 1,1,1-trifluoro-2-chloroethane (HCFC-133a; CF3CH2Cl) in the ground electronic state were characterized experimentally and theoretically. Excited state calculations (at the CASSCF, MR-CISD, and MR-CISD+Q levels) have also been performed in the range up to ˜9.8 eV. The theoretical calculations show the existence of one (staggered) conformer, which has been identified spectroscopically for the monomeric compound isolated in cryogenic (˜10 K) argon and xenon matrices. The observed infrared spectra of the matrix-isolated HCFC-133a were interpreted with the aid of MP2/aug-cc-pVTZ calculations and normal coordinate analysis, which allowed a detailed assignment of the observed spectra to be carried out, including identification of bands due to different isotopologues (35Cl and 37Cl containing molecules). The calculated energies of the several excited states along with the values of oscillator strengths and previous results obtained for CFCs and HCFCs suggest that the previously reported photolyses of the title compound at 147 and 123.6 nm [T. Ichimura, A. W. Kirk, and E. Tschuikow-Roux, J. Phys. Chem. 81, 1153 (1977)] are likely to be initiated in the n-4s and n-4p Rydberg states, respectively.

Conceptual aspects: analyses law, ethical, human, technical, social factors of development ICT, e-learning and intercultural development in different countries setting out the previous new theoretical model and preliminary findings

NARCIS (Netherlands)

Kommers, Petrus A.M.; Smyrnova-Trybulska, Eugenia; Morze, Natalia; Issa, Tomayess; Issa, Theodora

2015-01-01

This paper, prepared by an international team of authors focuses on the conceptual aspects: analyses law, ethical, human, technical, social factors of ICT development, e-learning and intercultural development in different countries, setting out the previous and new theoretical model and preliminary

Theoretical studies of surface enhanced hyper-Raman spectroscopy: The chemical enhancement mechanism

Science.gov (United States)

Valley, Nicholas; Jensen, Lasse; Autschbach, Jochen; Schatz, George C.

2010-08-01

Hyper-Raman spectra for pyridine and pyridine on the surface of a tetrahedral 20 silver atom cluster are calculated using static hyperpolarizability derivatives obtained from time dependent density functional theory. The stability of the results with respect to choice of exchange-correlation functional and basis set is verified by comparison with experiment and with Raman spectra calculated for the same systems using the same methods. Calculated Raman spectra were found to match well with experiment and previous theoretical calculations. The calculated normal and surface enhanced hyper-Raman spectra closely match experimental results. The chemical enhancement factors for hyper-Raman are generally larger than for Raman (102-104 versus 101-102). Integrated hyper-Raman chemical enhancement factors are presented for a set of substituted pyridines. A two-state model is developed to predict these chemical enhancement factors and this was found to work well for the majority of the molecules considered, providing a rationalization for the difference between hyper-Raman and Raman enhancement factors.

Postseismic viscoelastic surface deformation and stress. Part 1: Theoretical considerations, displacement and strain calculations

Science.gov (United States)

Cohen, S. C.

1979-01-01

A model of viscoelastic deformations associated with earthquakes is presented. A strike-slip fault is represented by a rectangular dislocation in a viscoelastic layer (lithosphere) lying over a viscoelastic half-space (asthenosphere). Deformations occur on three time scales. The initial response is governed by the instantaneous elastic properties of the earth. A slower response is associated with viscoelastic relaxation of the lithosphere and a yet slower response is due to viscoelastic relaxation of the asthenosphere. The major conceptual contribution is the inclusion of lithospheric viscoelastic properties into a dislocation model of earthquake related deformations and stresses. Numerical calculations using typical fault parameters reveal that the postseismic displacements and strains are small compared to the coseismic ones near the fault, but become significant further away. Moreover, the directional sense of the deformations attributable to the elastic response, the lithospheric viscoelastic softening, and the asthenospheric viscoelastic flow may differ and depend on location and model details. The results and theoretical arguments suggest that the stress changes accompanying lithospheric relaxation may also be in a different sense than and be larger than the strain changes.

Large-scale theoretical calculations in molecular science - design of a large computer system for molecular science and necessary conditions for future computers

Energy Technology Data Exchange (ETDEWEB)

Kashiwagi, H [Institute for Molecular Science, Okazaki, Aichi (Japan)

1982-06-01

A large computer system was designed and established for molecular science under the leadership of molecular scientists. Features of the computer system are an automated operation system and an open self-service system. Large-scale theoretical calculations have been performed to solve many problems in molecular science, using the computer system. Necessary conditions for future computers are discussed on the basis of this experience.

Large-scale theoretical calculations in molecular science - design of a large computer system for molecular science and necessary conditions for future computers

International Nuclear Information System (INIS)

Kashiwagi, H.

1982-01-01

A large computer system was designed and established for molecular science under the leadership of molecular scientists. Features of the computer system are an automated operation system and an open self-service system. Large-scale theoretical calculations have been performed to solve many problems in molecular science, using the computer system. Necessary conditions for future computers are discussed on the basis of this experience. (orig.)

Sibutramine characterization and solubility, a theoretical study

Science.gov (United States)

Aceves-Hernández, Juan M.; Nicolás Vázquez, Inés; Hinojosa-Torres, Jaime; Penieres Carrillo, Guillermo; Arroyo Razo, Gabriel; Miranda Ruvalcaba, René

2013-04-01

Solubility data from sibutramine (SBA) in a family of alcohols were obtained at different temperatures. Sibutramine was characterized by using thermal analysis and X-ray diffraction technique. Solubility data were obtained by the saturation method. The van't Hoff equation was used to obtain the theoretical solubility values and the ideal solvent activity coefficient. No polymorphic phenomena were found from the X-ray diffraction analysis, even though this compound is a racemic mixture of (+) and (-) enantiomers. Theoretical calculations showed that the polarisable continuum model was able to reproduce the solubility and stability of sibutramine molecule in gas phase, water and a family of alcohols at B3LYP/6-311++G (d,p) level of theory. Dielectric constant, dipolar moment and solubility in water values as physical parameters were used in those theoretical calculations for explaining that behavior. Experimental and theoretical results were compared and good agreement was obtained. Sibutramine solubility increased from methanol to 1-octanol in theoretical and experimental results.

Determination of the Boltzmann constant with cylindrical acoustic gas thermometry: new and previous results combined

Science.gov (United States)

Feng, X. J.; Zhang, J. T.; Lin, H.; Gillis, K. A.; Mehl, J. B.; Moldover, M. R.; Zhang, K.; Duan, Y. N.

2017-10-01

We report a new determination of the Boltzmann constant k B using a cylindrical acoustic gas thermometer. We determined the length of the copper cavity from measurements of its microwave resonance frequencies. This contrasts with our previous work (Zhang et al 2011 Int. J. Thermophys. 32 1297, Lin et al 2013 Metrologia 50 417, Feng et al 2015 Metrologia 52 S343) that determined the length of a different cavity using two-color optical interferometry. In this new study, the half-widths of the acoustic resonances are closer to their theoretical values than in our previous work. Despite significant changes in resonator design and the way in which the cylinder length is determined, the value of k B is substantially unchanged. We combined this result with our four previous results to calculate a global weighted mean of our k B determinations. The calculation follows CODATA’s method (Mohr and Taylor 2000 Rev. Mod. Phys. 72 351) for obtaining the weighted mean value of k B that accounts for the correlations among the measured quantities in this work and in our four previous determinations of k B. The weighted mean {{\\boldsymbol{\\hat{k}}}{B}} is 1.380 6484(28)  ×  10-23 J K-1 with the relative standard uncertainty of 2.0  ×  10-6. The corresponding value of the universal gas constant is 8.314 459(17) J K-1 mol-1 with the relative standard uncertainty of 2.0  ×  10-6.

Theoretical models of neutron emission in fission

International Nuclear Information System (INIS)

Madland, D.G.

1992-01-01

A brief survey of theoretical representations of two of the observables in neutron emission in fission is given, namely, the prompt fission neutron spectrum N(E) and the average prompt neutron multiplicity bar v p . Early representations of the two observables are presented and their deficiencies are discussed. This is followed by summaries and examples of recent theoretical models for the calculation of these quantities. Emphasis is placed upon the predictability and accuracy of the new models. In particular, the dependencies of N(E) and bar v p upon the fissioning nucleus and its excitation energy are treated. Recent work in the calculation of the prompt fission neutron spectrum matrix N(E,E n ), where E n is the energy of the neutron inducing fission, is then discussed. Concluding remarks address the current status of our ability to calculate these observables with confidence, the direction of future theoretical efforts, and limititations to current and future calculations. Finally, recommendations are presented as to which model should be used currently and which model should be pursued in future efforts

Theoretical calculations of electron-impact and radiative processes in atoms

International Nuclear Information System (INIS)

Pindzola, M.S.

1975-01-01

Electron-impact and radiative processes in atoms are investigated with particular attention paid to the effects of electron correlations. Using the optical potential method, the cross section for the elastic scattering of electrons by the neutral argon atom is calculated from 0 to 300 eV. Corrections to the Hartree--Fock cross section are obtained from a many-particle perturbation expansion. The effects of electron correlations are found to be quite significant at low energy. The optical potential results are compared with a polarized orbital calculation, the Born approximation and experiment. The 2s and 2p excitation cross sections for electron scattering on hydrogen are calculated by two similar methods. The distorted wave method is applied and the effect of calculating the outgoing scattered electron in the potential of the initial or final state is investigated. The imaginary part of the optical potential is also calculated in lowest order by the use of many-body diagrams. The subshell photoionization cross sections in argon are calculated using the acceleration, length and velocity forms of the dipole operator. First order electron correlation corrections to the Hartree--Fock approximation are obtained through the use of many-body perturbation theory. Also investigated is the two photon ionization cross section for the neutral argon atom. A double perturbation expansion in the Coulomb correlations and the atom-radiation field interaction is made. Contributions from intermediate states are obtained by direct summation over Hartree--Fock bound and continuum single particle states. The effects of electron correlations and photon radiative corrections are investigated

Comparisons of theoretically predicted transport from ion temperature gradient instabilities to L-mode tokamak experiments

International Nuclear Information System (INIS)

Kotschenreuther, M.; Wong, H.V.; Lyster, P.L.; Berk, H.L.; Denton, R.; Miner, W.H.; Valanju, P.

1991-12-01

The theoretical transport from kinetic micro-instabilities driven by ion temperature gradients is a sheared slab is compared to experimentally inferred transport in L-mode tokamaks. Low noise gyrokinetic simulation techniques are used to obtain the ion thermal transport coefficient X. This X is much smaller than in experiments, and so cannot explain L-mode confinement. Previous predictions based on fluid models gave much greater X than experiments. Linear and nonlinear comparisons with the fluid model show that it greatly overestimates transport for experimental parameters. In addition, disagreements among previous analytic and simulation calculations of X in the fluid model are reconciled

Scattering in particle-hole space: simple approximations to nuclear RPA calculations in the continuum

International Nuclear Information System (INIS)

Toledo Piza, A.F.R. de.

1987-01-01

The Random Phase Approximation (RPA) treatment of nuclear small amplitude vibrations including particle-hole continua is handled in terms of previously developed techniques to treat single-particle resonances in a reaction theoretical framework. A hierarchy of interpretable approximations is derived and a simple working approximation is proposed which involves a numerical effort no larger than that involved in standard, discrete RPA calculations. (Author) [pt

fp shell spectroscopy: numerical calculations and theoretical aspects

International Nuclear Information System (INIS)

Pasquini, E.A.

1976-01-01

The fp shell spectroscopy is reviewed and the fsup(n) model is introduced. It is shown that the two-body Hamiltonian monopolar terms play a very important part in the behavior of these spectra, and that realistic interactions do not reproduce them. The detailed study of the following nuclei was undertaken: 47 Ca, 48 Ca, 49 Ca, 56 Ni, 48 Sc, 50 Sc, 50 Ti, 46 Ti, 50 Cr, 47 V and 49 Cr. It is shown that very precise values of the few parameters defining the monopolar contributions could be extracted from the comparison between calculations and experimental data. The study of the binding energies of all the nuclei from 40 Ca to 56 Ni shows that it is necessary to introduce three-body forces. The results also reveal the effect of nondiagonal multipoles which are well reproduced by realistic interactions. A better understanding of the electromagnetic behavior of the fsup(n) nuclei of their conjugaison properties and of the relation between 42 Sc and 48 Sc was obtained. Several calculations of two-body transfer amplitudes were proposed [fr

Opacity calculations for laser plasma applications

International Nuclear Information System (INIS)

Magee, N.H. Jr.

1986-01-01

The Los Alamos LTE light element detailed configuration opacity code (LEDCOP) has been revised to provide more accurate absorption coefficients and group means for modern radiation-hydrodynamic codes. The new group means will be especially useful for computing the transport of thermal radiation from laser deposition. The principal improvement is the inclusion of a complete set of accurate and internally consistent LS term energies and oscillator strengths in both the EOS and absorption coefficients. Selected energies and oscillator strengths were calculated from a Hartree-Fock code, then fitted by a quantum defect method. This allowed transitions at all wavelengths to be treated consistently and accurately instead of being limited to wavelength regions covered by experimental observations or isolated theoretical calculations. A second improvement is the use of more accurate photoionization cross sections for excited as well as ground state configurations. These cross sections are now more consistent with the bound-bound oscillator strengths, leading to a smooth transition across the continuum limit. Results will be presented showing the agreement of the LS term energies and oscillator strengths with observed values. The new absorption coefficients will be compared with previous calculations. 5 refs., 9 figs., 1 tab

Investigation of attractive and repulsive interactions associated with ketones in supercritical CO2, based on Raman spectroscopy and theoretical calculations.

Science.gov (United States)

Kajiya, Daisuke; Saitow, Ken-ichi

2013-08-07

Carbonyl compounds are solutes that are highly soluble in supercritical CO2 (scCO2). Their solubility governs the efficiency of chemical reactions, and is significantly increased by changing a chromophore. To effectively use scCO2 as solvent, it is crucial to understand the high solubility of carbonyl compounds, the solvation structure, and the solute-solvent intermolecular interactions. We report Raman spectroscopic data, for three prototypical ketones dissolved in scCO2, and four theoretical analyses. The vibrational Raman spectra of the C=O stretching modes of ketones (acetone, acetophenone, and benzophenone) were measured in scCO2 along the reduced temperature Tr = T∕Tc = 1.02 isotherm as a function of the reduced density ρr = ρ∕ρc in the range 0.05-1.5. The peak frequencies of the C=O stretching modes shifted toward lower energies as the fluid density increased. The density dependence was analyzed by using perturbed hard-sphere theory, and the shift was decomposed into attractive and repulsive energy components. The attractive energy between the ketones and CO2 was up to nine times higher than the repulsive energy, and its magnitude increased in the following order: acetone attractive energy and optimized the relative configuration between each solute and CO2. According to theoretical calculations for the dispersion energy, the dipole-induced-dipole interaction energy, and the frequency shift due to their interactions, the experimentally determined attractive energy differences in the three solutes were attributed to the dispersion energies that depended on a chromophore attached to the carbonyl groups. It was found that the major intermolecular interaction with the attractive shift varied from dipole-induced dipole to dispersion depending on the chromophore in the ketones in scCO2. As the common conclusion for the Raman spectral measurements and the four theoretical calculations, solute polarizability, modified by the chromophore, was at the core of

Theoretical results on the tandem junction solar cell based on its Ebers-Moll transistor model

Science.gov (United States)

Goradia, C.; Vaughn, J.; Baraona, C. R.

1980-01-01

A one-dimensional theoretical model of the tandem junction solar cell (TJC) with base resistivity greater than about 1 ohm-cm and under low level injection has been derived. This model extends a previously published conceptual model which treats the TJC as an npn transistor. The model gives theoretical expressions for each of the Ebers-Moll type currents of the illuminated TJC and allows for the calculation of the spectral response, I(sc), V(oc), FF and eta under variation of one or more of the geometrical and material parameters and 1MeV electron fluence. Results of computer calculations based on this model are presented and discussed. These results indicate that for space applications, both a high beginning of life efficiency, greater than 15% AM0, and a high radiation tolerance can be achieved only with thin (less than 50 microns) TJC's with high base resistivity (greater than 10 ohm-cm).

Calculating the Responses of Self-Powered Radiation Detectors.

Science.gov (United States)

Thornton, D. A.

Available from UMI in association with The British Library. The aim of this research is to review and develop the theoretical understanding of the responses of Self -Powered Radiation Detectors (SPDs) in Pressurized Water Reactors (PWRs). Two very different models are considered. A simple analytic model of the responses of SPDs to neutrons and gamma radiation is presented. It is a development of the work of several previous authors and has been incorporated into a computer program (called GENSPD), the predictions of which have been compared with experimental and theoretical results reported in the literature. Generally, the comparisons show reasonable consistency; where there is poor agreement explanations have been sought and presented. Two major limitations of analytic models have been identified; neglect of current generation in insulators and over-simplified electron transport treatments. Both of these are developed in the current work. A second model based on the Explicit Representation of Radiation Sources and Transport (ERRST) is presented and evaluated for several SPDs in a PWR at beginning of life. The model incorporates simulation of the production and subsequent transport of neutrons, gamma rays and electrons, both internal and external to the detector. Neutron fluxes and fuel power ratings have been evaluated with core physics calculations. Neutron interaction rates in assembly and detector materials have been evaluated in lattice calculations employing deterministic transport and diffusion methods. The transport of the reactor gamma radiation has been calculated with Monte Carlo, adjusted diffusion and point-kernel methods. The electron flux associated with the reactor gamma field as well as the internal charge deposition effects of the transport of photons and electrons have been calculated with coupled Monte Carlo calculations of photon and electron transport. The predicted response of a SPD is evaluated as the sum of contributions from individual

Theoretical calculation of rapid x-ray transients and radius expansion

International Nuclear Information System (INIS)

Starrfield, S.; Sparks, W.; Truran, J.; Kenyon, S.

1984-01-01

We present the results of a calculation of a thermonuclear runaway on a 10 km neutron star which produced a precursor, radius expansion, and after the envelope had begun to shrink, a seconds x-ray burst about 2500 second later. Although such an event has not yet been observed, decreasing the initial envelope mass should bring the calculations into better agreement with the observations

Supercomputer requirements for theoretical chemistry

International Nuclear Information System (INIS)

Walker, R.B.; Hay, P.J.; Galbraith, H.W.

1980-01-01

Many problems important to the theoretical chemist would, if implemented in their full complexity, strain the capabilities of today's most powerful computers. Several such problems are now being implemented on the CRAY-1 computer at Los Alamos. Examples of these problems are taken from the fields of molecular electronic structure calculations, quantum reactive scattering calculations, and quantum optics. 12 figures

A combined crossed molecular beams and theoretical study of the reaction CN + C2H4

Science.gov (United States)

Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo

2015-03-01

The CN + C2H4 reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice-Ramsperger-Kassel-Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH2CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C2H3NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

Theoretical calculation of pKa reveals an important role of Arg205 in the activity and stability of Streptomyces sp. N174 chitosanase.

Science.gov (United States)

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.

Nuclear calculation methods for light water moderated reactors

International Nuclear Information System (INIS)

Hicks, D.

1961-02-01

This report is intended as an introductory review. After a brief discussion of problems encountered in the nuclear design of water moderated reactors a comprehensive scheme of calculations is described. This scheme is based largely on theoretical methods and computer codes developed in the U.S.A. but some previously unreported developments made in this country are also described. It is shown that the effective reproduction factor of simple water moderated lattices may be estimated to an accuracy of approximately 1%. Methods for treating water gap flux peaking and control absorbers are presented in some detail, together with a brief discussion of temperature coefficients, void coefficients and burn-up problems. (author)

Experimental and theoretical study of the energy loss of C and O in Zn

Energy Technology Data Exchange (ETDEWEB)

Cantero, E. D.; Lantschner, G. H.; Arista, N. R. [Centro Atomico Bariloche and Instituto Balseiro, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche (Argentina); Montanari, C. C.; Miraglia, J. E. [Instituto de Astronomia y Fisica del Espacio (CONICET-UBA), Buenos Aires (Argentina); Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires (Argentina); Behar, M.; Fadanelli, R. C. [Instituto de Fisica, Universidade Federal do Rio Grande do Sul, Avenida Bento Goncalves 9500, Porto Alegre-RS (Brazil)

2011-07-15

We present a combined experimental-theoretical study of the energy loss of C and O ions in Zn in the energy range 50-1000 keV/amu. This contribution has a double purpose, experimental and theoretical. On the experimental side, we present stopping power measurements that fill a gap in the literature for these projectile-target combinations and cover an extended energy range, including the stopping maximum. On the theoretical side, we make a quantitative test on the applicability of various theoretical approaches to calculate the energy loss of heavy swift ions in solids. The description is performed using different models for valence and inner-shell electrons: a nonperturbative scattering calculation based on the transport cross section formalism to describe the Zn valence electron contribution, and two different models for the inner-shell contribution: the shellwise local plasma approximation (SLPA) and the convolution approximation for swift particles (CasP). The experimental results indicate that C is the limit for the applicability of the SLPA approach, which previously was successfully applied to projectiles from H to B. We find that this model clearly overestimates the stopping data for O ions. The origin of these discrepancies is related to the perturbative approximation involved in the SLPA. This shortcoming has been solved by using the nonperturbative CasP results to describe the inner-shell contribution, which yields a very good agreement with the experiments for both C and O ions.

Calculations of lightning-induced voltages in medium voltage distribution lines

Energy Technology Data Exchange (ETDEWEB)

Munhoz Rojas, Patricio E. [Instituto de Tecnologia para o Desenvolvimento (LACTEC/UFPR), Curitiba, PR (Brazil)], E-mail: patricio@lactec.org.br; Pinto, Cleverson Luiz da Silva [Companhia Paranaense de Energia (COPEL), Curitiba, PR (Brazil)], E-mail: cleverson@copel.com

2007-07-01

The objective of this paper is to show the results of a new computer program, written in Mat Lab environment, that is intended to calculate the lightning induced voltages in multi-conductor non-homogeneous lines, in order to be able to evaluate the impact of the usual protective measures implemented against lightning-induced disturbances. The main new features of this program are: a coupling model in terms of the scalar potentials referred to a remote ground was adopted; the coupling to the vertical conductors was considered in a manner similar to rest of the line; the describing equations were converted into a system of coupled ordinary differential equations, by a discretization only in space, which was subsequently solved using the powerful ODE solvers existing in Mat Lab. The validation of the new program has been performed by comparing its predicted results with other theoretical and computational results available in the literature and also with other experimental results published in the literature. It is shown that the agreement with other well established theoretical results is very good and, also, that the agreement between the newly calculated results and some published experimental results is better than previously obtained results. (author)

Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

Science.gov (United States)

Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

2011-07-01

The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

Effects of pH value on growth morphology of LaPO{sub 4} nanocrystals: investigated from experiment and theoretical calculations

Energy Technology Data Exchange (ETDEWEB)

Wang, Xiaoyan; Zhang, Zhongju [Ocean University of China, College of Chemistry and Chemical Engineering, Qingdao (China); Zhang, Luo; Wang, Xin [Ocean University of China, Institute of Material Science and Engineering, Qingdao (China)

2016-05-15

The morphologies of the materials have strong effects on their performance in particular applications. In our experiment, we synthesized LaPO{sub 4} successfully by the typical hydrothermal method in acidic conditions. The morphologies, preferred orientation and crystal facets are characterized by scanning electron microscopy, selected-area electron diffraction and high-resolution transmission electron microscopy. Combining the experimental findings, the surface energies of two major surfaces, (110) and (031) planes, were calculated using density functional theory methods. The theoretical calculations on the slabs surface energies were performed to simulate the shape of nanoparticles by the Wulff construction. The experimental results indicate that LaPO{sub 4} prepared in this work shows rodlike structure. The equilibrium shape of clava with large length-diameter ratio is achieved. With increasing hydrogen ion concentration in solutions, the morphologies present as sticks and their length-diameter ratios tend bigger, which is consistent with experimental results to a great extent. (orig.)

Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

Science.gov (United States)

Wu, Wei; Fisher, A. J.; Harrison, N. M.; Wang, Hai; Wu, Zhenlin; Gardener, Jules; Heutz, Sandrine; Jones, Tim; Aeppli, Gabriel

2012-12-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine (Cu(II)Pc) crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green's function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α- and β-phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

Adhesion strength of Ni film on Ti substrate characterized by three-point bend test, peel test and theoretic calculation

International Nuclear Information System (INIS)

Ren, F.Z.; Liu, P.; Jia, S.G.; Tian, B.H.; Su, J.H.

2006-01-01

Electroplating was employed to fabricate the Ni film on the Ti substrate. Adhesion strength of Ni film on Ti substrate was determined using the three-point bend technique that was proposed in standard mechanics test. The experimental results demonstrate that the interface fracture energies obviously increase with the roughness of Ti substrates, and are independence with the thickness of Ni films. Moreover, the adhesion strength of Ni film on Ti substrate was also measured by peel test, and was evaluated by Miedema model of experiential electron theory. The intrinsic interface fracture energy measured by three-point bend test is reasonable agreement with that obtained by theoretical calculation of Miedema model, and is roughly comparable to that by peel test

Importance of Force Decomposition for Local Stress Calculations in Biomembrane Molecular Simulations.

Science.gov (United States)

Vanegas, Juan M; Torres-Sánchez, Alejandro; Arroyo, Marino

2014-02-11

Local stress fields are routinely computed from molecular dynamics trajectories to understand the structure and mechanical properties of lipid bilayers. These calculations can be systematically understood with the Irving-Kirkwood-Noll theory. In identifying the stress tensor, a crucial step is the decomposition of the forces on the particles into pairwise contributions. However, such a decomposition is not unique in general, leading to an ambiguity in the definition of the stress tensor, particularly for multibody potentials. Furthermore, a theoretical treatment of constraints in local stress calculations has been lacking. Here, we present a new implementation of local stress calculations that systematically treats constraints and considers a privileged decomposition, the central force decomposition, that leads to a symmetric stress tensor by construction. We focus on biomembranes, although the methodology presented here is widely applicable. Our results show that some unphysical behavior obtained with previous implementations (e.g. nonconstant normal stress profiles along an isotropic bilayer in equilibrium) is a consequence of an improper treatment of constraints. Furthermore, other valid force decompositions produce significantly different stress profiles, particularly in the presence of dihedral potentials. Our methodology reveals the striking effect of unsaturations on the bilayer mechanics, missed by previous stress calculation implementations.

Theoretical Issues

Energy Technology Data Exchange (ETDEWEB)

Marc Vanderhaeghen

2007-04-01

The theoretical issues in the interpretation of the precision measurements of the nucleon-to-Delta transition by means of electromagnetic probes are highlighted. The results of these measurements are confronted with the state-of-the-art calculations based on chiral effective-field theories (EFT), lattice QCD, large-Nc relations, perturbative QCD, and QCD-inspired models. The link of the nucleon-to-Delta form factors to generalized parton distributions (GPDs) is also discussed.

Spin-orbit interaction effects in zincblende semiconductors: Ab initio pseudopotential calculations

International Nuclear Information System (INIS)

Li, Ming-Fu; Surh, M.P.; Louie, S.G.

1988-06-01

Ab initio band structure calculations have been performed for the spin-orbit interaction effects at the top of the valence bands for GaAs and InSb. Relativistic, norm-conserving pseudopotentials are used with no correction made for the gaps from the local density approximation. The spin-orbit splitting at Γ and linear terms in the /rvec char/k dependence of the splitting are found to be in excellent agreement with existing experiments and previous theoretical results. The effective mass and the cubic splitting terms are also examined. 6 refs., 1 fig., 2 tabs

Production of medical radioisotope 153Sm in the Tehran Research Reactor (TRR) through theoretical calculations and practical tests

International Nuclear Information System (INIS)

Forughi, Sh.; Hamidi, S.; Khalafi, H.; Sheibani, Sh.; Shahidi, A.

2013-01-01

Highlights: ► Production of 153 Sm isotope by neutron activation in a nuclear reactor was studied. ► Optimal parameters for weight and irradiation time were found. ► This study led to an empirical correction factor (kf). ► Kf enhanced the production procedure of the 153 Sm radioisotope. ► The results led to nearly 60% decrease in the amount of material used in the production process. - Abstract: The feasibility of producing 2000–3000 mCi 153 Sm by irradiation of 152 Sm in 5 MW TRR was studied via TRR core simulation. In this study the cross-section of 152 Sm (n,γ) 153 Sm reaction from ENDF/B library was used. The effective activation cross section for production of 153 Sm is obtained using the neutron spectra in different irradiation channel of the core. The activity of the simulated samples is calculated using the obtained fluxes and cross sections. Then samples were prepared and irradiated under different conditions and fluxes. The final production’s specific activity was measured by the standard dose calibrator ISOMED 1010. By comparison of the theoretical calculations and actual measurements, an empirical correction factor (K f ) was obtained, which is helpful in production procedure of the 153 Sm radioisotope. The optimal weight of the samples and irradiation time was studied according to the flux calculations based on the location of the sample and saturated activity calculation. In order to test the proposed conditions, samples were prepared and were irradiated under the proposed conditions. According to the compared results with the initial irradiation condition, the new proposed sample which weighed 4 mg of Sm 2 O 3 is acceptable for the labeling, therefore this study led to nearly 60% decrease in the amount of material used in the production process

A combined crossed molecular beams and theoretical study of the reaction CN + C2H4

International Nuclear Information System (INIS)

Balucani, Nadia; Leonori, Francesca; Petrucci, Raffaele; Wang, Xingan; Casavecchia, Piergiorgio; Skouteris, Dimitrios; Albernaz, Alessandra F.; Gargano, Ricardo

2015-01-01

Highlights: • The CN + C 2 H 4 reaction was investigated in crossed beam experiments. • Electronic structure calculations of the potential energy surface were performed. • RRKM estimates qualitatively reproduce the experimental C 2 H 3 NC yield. - Abstract: The CN + C 2 H 4 reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice–Ramsperger–Kassel–Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH 2 CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C 2 H 3 NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments

Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

Science.gov (United States)

Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

2017-10-01

A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

Mechanical, electronic, chemical bonding and optical properties of cubic BaHfO3: First-principles calculations

International Nuclear Information System (INIS)

Liu Qijun; Liu Zhengtang; Feng Liping; Tian Hao

2010-01-01

We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, mechanical, electronic, chemical bonding and optical properties of cubic BaHfO 3 . The calculated lattice parameter and independent elastic constants are in good agreement with previous theoretical and experimental work. The bulk, shear and Young's modulus, Poisson coefficient, compressibility and Lame constants are obtained using Voigt-Reuss-Hill method and the Debye temperature is estimated using Debye-Grueneisen model, which are consistent with previous results. Electronic and chemical bonding properties have been studied from the calculations of band structure, density of states and charge densities. Furthermore, in order to clarify the mechanism of optical transitions of cubic BaHfO 3 , the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption efficient, loss function and complex conductivity function are calculated. Then, we have explained the origins of spectral peaks on the basis of the theory of crystal-field and molecular-orbital bonding.

Practical versus theoretical domestic energy consumption for space heating

International Nuclear Information System (INIS)

Audenaert, A.; Briffaerts, K.; Engels, L.

2011-01-01

Methods to calculate the theoretical energy consumption consider several things: the number of degree days per year that need to be compensated by heating, the characteristics of the dwelling, the number of occupants and the characteristics of the installation for space heating and sanitary hot water. However, these methods do not take into account consumer behaviour, which may affect the actual consumption. The theoretical calculation methods are based on assumptions and use a number of standardized parameters. The difference between the actual and the theoretical energy consumption, and the impact of the residents' behaviour on energy consumption, is analysed by means of a literature study and a practical research. An energy advice procedure (EAP) audit is executed in five dwellings, as well as a survey regarding the energy related behaviour of the households. The theoretically calculated consumption is compared with the billed actual energy consumption of the families. The results show some problems with the current procedure and give some options to improve it. Some research needs are identified to gain more insights in the influence of different behavioural factors on the actual energy use for heating. - Highlights: → The energy advice procedure (EAP) calculates the energy use for heating in dwellings. → Calculations are compared with the real energy use for 5 dwellings. → A survey on the occupants' behaviour is used to interpret the observed differences. → Default values used in the EAP can be very different from the observed behaviour.

Practical versus theoretical domestic energy consumption for space heating

Energy Technology Data Exchange (ETDEWEB)

Audenaert, A., E-mail: amaryllis.audenaert@artesis.be [Department of Applied Engineering: Construction, Artesis University College of Antwerp, Paardenmarkt 92, B-2000 Antwerp (Belgium); Department of Environment, Technology and Technology Management, University of Antwerp, Prinsstraat 13, B-2000 Antwerp (Belgium); Briffaerts, K. [Unit Transition Energy and Environment, VITO NV, Boeretang 200, B-2400 Mol (Belgium); Engels, L. [Department of Applied Engineering: Construction, Artesis University College of Antwerp, Paardenmarkt 92, B-2000 Antwerp (Belgium)

2011-09-15

Methods to calculate the theoretical energy consumption consider several things: the number of degree days per year that need to be compensated by heating, the characteristics of the dwelling, the number of occupants and the characteristics of the installation for space heating and sanitary hot water. However, these methods do not take into account consumer behaviour, which may affect the actual consumption. The theoretical calculation methods are based on assumptions and use a number of standardized parameters. The difference between the actual and the theoretical energy consumption, and the impact of the residents' behaviour on energy consumption, is analysed by means of a literature study and a practical research. An energy advice procedure (EAP) audit is executed in five dwellings, as well as a survey regarding the energy related behaviour of the households. The theoretically calculated consumption is compared with the billed actual energy consumption of the families. The results show some problems with the current procedure and give some options to improve it. Some research needs are identified to gain more insights in the influence of different behavioural factors on the actual energy use for heating. - Highlights: > The energy advice procedure (EAP) calculates the energy use for heating in dwellings. > Calculations are compared with the real energy use for 5 dwellings. > A survey on the occupants' behaviour is used to interpret the observed differences. > Default values used in the EAP can be very different from the observed behaviour.

Wireless Information-Theoretic Security in an Outdoor Topology with Obstacles: Theoretical Analysis and Experimental Measurements

Directory of Open Access Journals (Sweden)

Dagiuklas Tasos

2011-01-01

Full Text Available This paper presents a Wireless Information-Theoretic Security (WITS scheme, which has been recently introduced as a robust physical layer-based security solution, especially for infrastructureless networks. An autonomic network of moving users was implemented via 802.11n nodes of an ad hoc network for an outdoor topology with obstacles. Obstructed-Line-of-Sight (OLOS and Non-Line-of-Sight (NLOS propagation scenarios were examined. Low-speed user movement was considered, so that Doppler spread could be discarded. A transmitter and a legitimate receiver exchanged information in the presence of a moving eavesdropper. Average Signal-to-Noise Ratio (SNR values were acquired for both the main and the wiretap channel, and the Probability of Nonzero Secrecy Capacity was calculated based on theoretical formula. Experimental results validate theoretical findings stressing the importance of user location and mobility schemes on the robustness of Wireless Information-Theoretic Security and call for further theoretical analysis.

Concerning the problem of polygraphic wire calculation: theoretical aspects, software, practical implementation

Directory of Open Access Journals (Sweden)

Selkina A. V.

2016-05-01

Full Text Available the article analyzes the problems arising while organizing the workflow in printing companies. We suggest to address these problems by means of implementing computer-based accounting systems. Online and offline calculators used by printing enterprises for accounting are discussed. The author outlined the functional and specified requirements to such software. They were considered in the calculation module of accounting polygraphic wire used for block bonding. The software allows to increase the calculation process speed, to reduce the amount of errors in calculation and to decrease the labour intensity of the accounting process.

Quantitative and qualitative investigation of the fuel utilization and introducing a novel calculation idea based on transfer phenomena in a polymer electrolyte membrane (PEM) fuel cell

International Nuclear Information System (INIS)

Yousefkhani, M. Baghban; Ghadamian, H.; Massoudi, A.; Aminy, M.

2017-01-01

Highlights: • Investigation of fuel utilization in PEMFC within transfer phenomenon approach. • The main defect of the theoretical calculation of U_F depends on Nernst equation. • U_F has a differential nature so it is employed to do theoretical calculation. - Abstract: In this study, fuel utilization (U_F) of a PEMFC have been investigated within transfer phenomenon approach. Description of the U_F and fuel consumption measurement is the main factor to obtain the U_F. The differences between the experimental study and theoretical calculations results in the previous research articles reveal the available theoretical equations should be studied more based on the fundamental affairs of the U_F. Hence, there is a substantial issue that the U_F description satisfies the principles, and then it can be validated by the experimental results. The results of this study indicate that the U_F and power grew by 1.1% and 1%, respectively, based on one degree increased temperature. In addition, for every 1 kPa pressure increment, U_F improved considerably by 0.25% and 0.173% in the 40 °C and 80 °C, respectively. Furthermore, in the constant temperature, the power improved by 22% based on one atmospheric growth of the pressure. Results of this research show that the U_F has a differential nature, therefore differential equations will be employed to do an accurate theoretical calculation. Accordingly, it seems that the main defect of the theoretical calculation depends on Nernst equation that can be modified by a differential nature coefficient.

A novel lattice energy calculation technique for simple inorganic crystals

Energy Technology Data Exchange (ETDEWEB)

Kaya, Cemal [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Kaya, Savaş, E-mail: savaskaya@cumhuriyet.edu.tr [Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas (Turkey); Banerjee, Priyabrata [Surface Engineering and Tribology Group, CSIR-Central Mechanical Engineering Research Institute, Mahatma Gandhi Avenue, Durgapur 713209 (India)

2017-01-01

In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals has been presented. To prove the credibility of this equation, the results of the equation have been compared with experimental outcome obtained from Born-Fajans-Haber- cycle which is fundamentally enthalpy-based thermochemical cycle and prevalent theoretical approaches proposed for the calculation of lattice energies of ionic compounds. The results obtained and the comparisons made have demonstrated that the new equation is more useful compared to other theoretical approaches and allows to exceptionally accurate calculation of lattice energies of inorganic ionic crystals without doing any complex calculations.

Theoretical Calculation and Validation of the Water Vapor Continuum Absorption

Science.gov (United States)

Ma, Qiancheng; Tipping, Richard H.

1998-01-01

The primary objective of this investigation is the development of an improved parameterization of the water vapor continuum absorption through the refinement and validation of our existing theoretical formalism. The chief advantage of our approach is the self-consistent, first principles, basis of the formalism which allows us to predict the frequency, temperature and pressure dependence of the continuum absorption as well as provide insights into the physical mechanisms responsible for the continuum absorption. Moreover, our approach is such that the calculated continuum absorption can be easily incorporated into satellite retrieval algorithms and climate models. Accurate determination of the water vapor continuum is essential for the next generation of retrieval algorithms which propose to use the combined constraints of multi-spectral measurements such as those under development for EOS data analysis (e.g., retrieval algorithms based on MODIS and AIRS measurements); current Pathfinder activities which seek to use the combined constraints of infrared and microwave (e.g., HIRS and MSU) measurements to improve temperature and water profile retrievals, and field campaigns which seek to reconcile spectrally-resolved and broad-band measurements such as those obtained as part of FIRE. Current widely used continuum treatments have been shown to produce spectrally dependent errors, with the magnitude of the error dependent on temperature and abundance which produces errors with a seasonal and latitude dependence. Translated into flux, current water vapor continuum parameterizations produce flux errors of order 10 W/ml, which compared to the 4 W/m' magnitude of the greenhouse gas forcing and the 1-2 W/m' estimated aerosol forcing is certainly climatologically significant and unacceptably large. While it is possible to tune the empirical formalisms, the paucity of laboratory measurements, especially at temperatures of interest for atmospheric applications, preclude tuning

Feeding biomechanics and theoretical calculations of bite force in bull sharks (Carcharhinus leucas) during ontogeny.

Science.gov (United States)

Habegger, Maria L; Motta, Philip J; Huber, Daniel R; Dean, Mason N

2012-12-01

Evaluations of bite force, either measured directly or calculated theoretically, have been used to investigate the maximum feeding performance of a wide variety of vertebrates. However, bite force studies of fishes have focused primarily on small species due to the intractable nature of large apex predators. More massive muscles can generate higher forces and many of these fishes attain immense sizes; it is unclear how much of their biting performance is driven purely by dramatic ontogenetic increases in body size versus size-specific selection for enhanced feeding performance. In this study, we investigated biting performance and feeding biomechanics of immature and mature individuals from an ontogenetic series of an apex predator, the bull shark, Carcharhinus leucas (73-285cm total length). Theoretical bite force ranged from 36 to 2128N at the most anterior bite point, and 170 to 5914N at the most posterior bite point over the ontogenetic series. Scaling patterns differed among the two age groups investigated; immature bull shark bite force scaled with positive allometry, whereas adult bite force scaled isometrically. When the bite force of C. leucas was compared to those of 12 other cartilaginous fishes, bull sharks presented the highest mass-specific bite force, greater than that of the white shark or the great hammerhead shark. A phylogenetic independent contrast analysis of anatomical and dietary variables as determinants of bite force in these 13 species indicated that the evolution of large adult bite forces in cartilaginous fishes is linked predominantly to the evolution of large body size. Multiple regressions based on mass-specific standardized contrasts suggest that the evolution of high bite forces in Chondrichthyes is further correlated with hypertrophication of the jaw adductors, increased leverage for anterior biting, and widening of the head. Lastly, we discuss the ecological significance of positive allometry in bite force as a possible

Ab initio calculation of the interaction potentials of helium, neon, and methane as well as theoretical studies on their thermophysical properties and those of water vapor

International Nuclear Information System (INIS)

Hellmann, Robert

2009-01-01

Thermophysical properties of the pure gases helium, neon, methane and water vapor were calculated for low densities over wide temperature ranges. Statistical thermodynamics was used for the determination of the pressure virial coefficients. The kinetic theory of gases was utilized for the calculation of the transport and relaxation properties. So far kinetic theory was limited to linear molecules and has now been extended to molecules of arbitrary geometry to enable calculations on methane and water vapor. The interaction potentials, which are needed for all computations, were determined for helium, neon and methane from the supermolecular approach using quantum chemical ab initio methods. For water the interaction potentials were taken from the literature. The calculated values of the thermophysical properties for the four gases show very good agreement with the best experimental data. At very low and very high temperatures the theoretical values are more accurate than experimental data. (orig.)

THEORETICAL AND PRACTICAL CONSIDERATIONS REGARDING THE COST CALCULATION USING DIRECT COSTING

Directory of Open Access Journals (Sweden)

Cristina Aurora, Bunea-Bontaş

2012-01-01

Full Text Available The definition of the cost of production as applied to inventories refers to the acquisition and production cost, and its determination involves many considerations. This article emphasizes a comparative approach of the calculation of production cost under direct costing and absorption costing, and examines the impact of using these calculation systems on the financial performance of the companies presented in the income statement.

``Phantom'' Modes in Ab Initio Tunneling Calculations: Implications for Theoretical Materials Optimization, Tunneling, and Transport

Science.gov (United States)

Barabash, Sergey V.; Pramanik, Dipankar

2015-03-01

Development of low-leakage dielectrics for semiconductor industry, together with many other areas of academic and industrial research, increasingly rely upon ab initio tunneling and transport calculations. Complex band structure (CBS) is a powerful formalism to establish the nature of tunneling modes, providing both a deeper understanding and a guided optimization of materials, with practical applications ranging from screening candidate dielectrics for lowest ``ultimate leakage'' to identifying charge-neutrality levels and Fermi level pinning. We demonstrate that CBS is prone to a particular type of spurious ``phantom'' solution, previously deemed true but irrelevant because of a very fast decay. We demonstrate that (i) in complex materials, phantom modes may exhibit very slow decay (appearing as leading tunneling terms implying qualitative and huge quantitative errors), (ii) the phantom modes are spurious, (iii) unlike the pseudopotential ``ghost'' states, phantoms are an apparently unavoidable artifact of large numerical basis sets, (iv) a presumed increase in computational accuracy increases the number of phantoms, effectively corrupting the CBS results despite the higher accuracy achieved in resolving the true CBS modes and the real band structure, and (v) the phantom modes cannot be easily separated from the true CBS modes. We discuss implications for direct transport calculations. The strategy for dealing with the phantom states is discussed in the context of optimizing high-quality high- κ dielectric materials for decreased tunneling leakage.

A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB

Science.gov (United States)

Zhang, Junqin; Zhao, Bin; Ma, Huihui; Wei, Qun; Yang, Yintang

2018-04-01

The structural, mechanical and electronic properties of the NaCl-type structure TiB are theoretically calculated based on the first principles. The density of states of TiB shows obvious density peaks at -0.70eV. Furthermore, there exists a pseudogap at 0.71eV to the right of the Fermi level. The calculated structural and mechanical parameters (i.e., bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal elastic anisotropy index) were in good agreement both with the previously reported experimental values and theoretical results at zero pressure. The mechanical stability criterion proves that TiB at zero pressure is mechanistically stable and exhibits ductility. The universal anisotropic index and the 3D graphics of Young's modulus are also given in this paper, which indicates that TiB is anisotropy under zero pressure. Moreover, the effects of applied pressures on the structural, mechanical and anisotropic elastic of TiB were studied in the range from 0 to 100GPa. It was found that ductility and anisotropy of TiB were enhanced with the increase of pressure.

Nonlocal approach to the analysis of the stress distribution in granular systems. I. Theoretical framework

Science.gov (United States)

Kenkre, V. M.; Scott, J. E.; Pease, E. A.; Hurd, A. J.

1998-05-01

A theoretical framework for the analysis of the stress distribution in granular materials is presented. It makes use of a transformation of the vertical spatial coordinate into a formal time variable and the subsequent study of a generally non-Markoffian, i.e., memory-possessing (nonlocal) propagation equation. Previous treatments are obtained as particular cases corresponding to, respectively, wavelike and diffusive limits of the general evolution. Calculations are presented for stress propagation in bounded and unbounded media. They can be used to obtain desired features such as a prescribed stress distribution within the compact.

Green's function approach to calculate spin injection in quantum dot

International Nuclear Information System (INIS)

Tan, S.G.; Jalil, M.B.A.; Liew, Thomas; Teo, K.L.

2006-01-01

We present a theoretical model to study spin injection (η) through a quantum dot system sandwiched by two ferromagnetic contacts. The effect of contact magnetization on η was studied using Green's function descriptions of the density of states. Green's function models have the advantages that coherent effects of temperature, electron occupation in the QD, and lead perturbation on the state wave function and hence the current can be formally included in the calculations. In addition, self-consistent treatment of current with applied electrochemical potential or lead conductivity, a necessary step which has not been considered in previous works, has also been implemented in our model

Theoretical Calculations on Sediment Transport on Titan, and the Possible Production of Streamlined Forms

Science.gov (United States)

Burr, D. M.; Emery, J. P.; Lorenz, R. D.

2005-01-01

The Cassini Imaging Science System (ISS) has been returning images of Titan, along with other Saturnian satellites. Images taken through the 938 nm methane window see down to Titan's surface. One of the purposes of the Cassini mission is to investigate possible fluid cycling on Titan. Lemniscate features shown recently and radar evidence of surface flow prompted us to consider theoretically the creation by methane fluid flow of streamlined forms on Titan. This follows work by other groups in theoretical consideration of fluid motion on Titan's surface.

A theoretical and spectroscopic study of co-amorphous naproxen and indomethacin

DEFF Research Database (Denmark)

Löbmann, Korbinian; Laitinen, Riikka; Grohganz, Holger

2013-01-01

. In this study, the co-amorphous drug mixture containing naproxen (NAP) and indomethacin (IND) was investigated using infrared spectroscopy (IR) and quantum mechanical calculations. The structures of both drugs were optimized as monomer, homodimer and heterodimer using density functional theory and used...... for the calculation of IR spectra. Conformational analysis confirmed that the optimized structures were suitable for the theoretical prediction of the spectra. Vibrational modes from the calculation could be matched with experimentally observed spectra for crystalline and amorphous NAP and IND, and it could be shown...... that both drugs exist as homodimers in their respective individual amorphous form. With the results from the experimental single amorphous drugs and theoretical homodimers, a detailed analysis of the experimental co-amorphous and theoretical heterodimer spectra was performed and evaluated. It is suggested...

Torsional energy levels of CH3OH+/CH3OD+/CD3OD+ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations

International Nuclear Information System (INIS)

Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

2014-01-01

The torsional energy levels of CH 3 OH + , CH 3 OD + , and CD 3 OD + have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH 3 OH, CH 3 OD, and CD 3 OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm −1 , which is about half of that of the neutral (340 cm −1 ). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C–O stretch vibrational energy level for CD 3 OD + has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C–O stretch vibration indicate a strong torsion-vibration coupling

Torsional energy levels of CH₃OH⁺/CH₃OD⁺/CD₃OD⁺ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations.

Science.gov (United States)

Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

2014-10-14

The torsional energy levels of CH3OH(+), CH3OD(+), and CD3OD(+) have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH3OH, CH3OD, and CD3OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm(-1), which is about half of that of the neutral (340 cm(-1)). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C-O stretch vibrational energy level for CD3OD(+) has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C-O stretch vibration indicate a strong torsion-vibration coupling.

Calculation of phase equilibria in Ti-Al-Cr-Mn quaternary system for developing lower cost titanium alloys

International Nuclear Information System (INIS)

Lu, X.G.; Li, C.H.; Chen, L.Y.; Qiu, A.T.; Ding, W.Z.

2011-01-01

Highlights: → This paper is about the concept of designing the lower cost titanium alloy. → The thermodynamic database of Ti-Al-Cr-Mn system is built up by Calphad method. → The pseudobinary sections with Cr: Mn = 3:1 and Al = 3, 4.5 and 6.0 wt% are calculated. → This may provide the theoretical support for designing the lower cost titanium alloy. - Abstract: The Ti-Al-Cr-Mn system is a potentially useful system for lower cost titanium alloy development; however, there are few reports about the experimental phase diagrams and the thermodynamical assessment for this system. In this study, the previous investigations for the thermodynamic descriptions of the sub-systems in the Ti-Al-Cr-Mn system are reviewed, our previous assessment for the related sub-systems in this quaternary system is summarized, the thermodynamical database of this quaternary system is built up by directly extrapolating from all sub-systems assessed by means of the Calphad method, then the pseudobinary sections with Cr:Mn = 3:1 and Al = 0.0, 3.0, 4.5 and 6.0 wt% are calculated, respectively. These pseudobinary phase diagrams may provide the theoretical support for designing the lower cost titanium alloys with different microstructures (α, α + β, and β titanium alloy).

High-precision calculation of the strange nucleon electromagnetic form factors

Energy Technology Data Exchange (ETDEWEB)

Green, Jeremy [Johannes Gutenberg Univ., Mainz (Germany); Meinel, Stefan [Univ. of Arizona, Tucson, AZ (United States); Brookhaven National Lab. (BNL), Upton, NY (United States); Engelhardt, Michael G. [New Mexico State Univ., Las Cruces, NM (United States); Krieg, Stefan [Bergische Univ., Wuppertal (Germany); Julich Supercomputing Centre, Julich (Germany); Laeuchli, Jesse [College of William and Mary, Williamsburg, VA (United States); Negele, John W. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Orginos, Kostas [College of William and Mary, Williamsburg, VA (United States); Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); Pochinsky, Andrew [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Syritsyn, Sergey [Brookhaven National Lab. (BNL), Upton, NY (United States)

2015-08-26

We report a direct lattice QCD calculation of the strange nucleon electromagnetic form factors G^s_E and G^s_M in the kinematic range 0 ≤ Q² ≤ 1.2GeV². For the first time, both G^s_E and G^s_M are shown to be nonzero with high significance. This work uses closer-to-physical lattice parameters than previous calculations, and achieves an unprecented statistical precision by implementing a recently proposed variance reduction technique called hierarchical probing. We perform model-independent fits of the form factor shapes using the z-expansion and determine the strange electric and magnetic radii and magnetic moment. As a result, we compare our results to parity-violating electron-proton scattering data and to other theoretical studies.

Theoretical predictions for α -decay chains of 118 290 -298Og isotopes using a finite-range nucleon-nucleon interaction

Science.gov (United States)

Ismail, M.; Adel, A.

2018-04-01

The α -decay half-lives of the recently synthesized superheavy nuclei (SHN) are investigated by employing the density dependent cluster model. A realistic nucleon-nucleon (NN ) interaction with a finite-range exchange part is used to calculate the microscopic α -nucleus potential in the well-established double-folding model. The calculated potential is then implemented to find both the assault frequency and the penetration probability of the α particle by means of the Wentzel-Kramers-Brillouin (WKB) approximation in combination with the Bohr-Sommerfeld quantization condition. The calculated values of α -decay half-lives of the recently synthesized Og isotopes and its decay products are in good agreement with the experimental data. Moreover, the calculated values of α -decay half-lives have been compared with those values evaluated using other theoretical models, and it was found that our theoretical values match well with their counterparts. The competition between α decay and spontaneous fission is investigated and predictions for possible decay modes for the unknown nuclei 118 290 -298Og are presented. We studied the behavior of the α -decay half-lives of Og isotopes and their decay products as a function of the mass number of the parent nuclei. We found that the behavior of the curves is governed by proton and neutron magic numbers found from previous studies. The proton numbers Z =114 , 116, 108, 106 and the neutron numbers N =172 , 164, 162, 158 show some magic character. We hope that the theoretical prediction of α -decay chains provides a new perspective to experimentalists.

NMR investigation and theoretical calculations of the effect of solvent on the conformational analysis of 4',7-di-hydroxy-8-prenylflavan

Directory of Open Access Journals (Sweden)

Alcântara Antônio Flávio de Carvalho

2004-01-01

Full Text Available The NMR conformational study of 4',7-di-hydroxy-8-prenylflavan 1 was carried out in acetone-d6, DMSO-d6 and CDCl3 which enabled the proposition of three conformations, namely 1a, 1b and 1c, differing in the position of the prenyl group. Geometry optimizations performed using AM1 method showed that 1a (deltaHf = -86.2 kcal/mol is as stable as 1b (deltaHf = -85.1 kcal/mol and 1c (deltaHf = -85.4 kcal/mol. When the solvent was included, the calculations showed that the solute-solvent interactions could be explained either in the light of the electronic intermolecular delocalization or the electrostatic character between solute and solvent. Theoretical calculations (HF/6-31G*, deltaFT/BLYP/6-31G*, and deltaFT/B3LYP/6-31G* showed that the combination of these types of interactions present in each solute-solvent system, dependent on the chemical properties of the solvent, lead to different spatial arrangements of the prenyl group, which in turn determined the conformation of 1.

Theoretical model of gravitational perturbation of current collector axisymmetric flow field

Science.gov (United States)

Walker, John S.; Brown, Samuel H.; Sondergaard, Neal A.

1990-05-01

Some designs of liquid-metal current collectors in homopolar motors and generators are essentially rotating liquid-metal fluids in cylindrical channels with free surfaces and will, at critical rotational speeds, become unstable. An investigation at David Taylor Research Center is being performed to understand the role of gravity in modifying this ejection instability. Some gravitational effects can be theoretically treated by perturbation techniques on the axisymmetric base flow of the liquid metal. This leads to a modification of previously calculated critical-current-collector ejection values neglecting gravity effects. The purpose of this paper is to document the derivation of the mathematical model which determines the perturbation of the liquid-metal base flow due to gravitational effects. Since gravity is a small force compared with the centrifugal effects, the base flow solutions can be expanded in inverse powers of the Froude number and modified liquid-flow profiles can be determined as a function of the azimuthal angle. This model will be used in later work to theoretically study the effects of gravity on the ejection point of the current collector.

Numerical calculation of the Fresnel transform.

Science.gov (United States)

Kelly, Damien P

2014-04-01

In this paper, we address the problem of calculating Fresnel diffraction integrals using a finite number of uniformly spaced samples. General and simple sampling rules of thumb are derived that allow the user to calculate the distribution for any propagation distance. It is shown how these rules can be extended to fast-Fourier-transform-based algorithms to increase calculation efficiency. A comparison with other theoretical approaches is made.

Supplier Contribution to Profit Calculation and Supplier’s Expense Levels

Directory of Open Access Journals (Sweden)

Danilo Dorović

2015-05-01

Full Text Available Suppliers of goods present a very important cost object for trading companiessuch as retail. There is, however, no theoretical explanation as to how to calculate a contribution to profits generated from an individual supplier. This calculation is the subject of the paper. There is no calculation that shows how goods, provided from the supplier, create profit through gross margin and how the supplier`s behavior influences the costs (like delivery terms, costs of keeping specific goods fresh…. The final costs further decrease the profit generated by suppliers. As they have long found it illogical to calculate contribution to profit from suppliers in a production company, trading companies have long ignored it, as well. The Activity Based Costing (ABC, as the up-to-date system, still does not possess the cost hierarchy for suppliers as the cost object. The aim of the paper is to present a proposal for creating the cost hierarchy for suppliers in a trade company through creating a theoretical financial model as a method. The model also offers a theoretical explanation of how to calculate the contribution from a supplier or a group of suppliers. It is based on empirically evident activities in any supermarket or hypermarket, which makes it possible to create explanatory theoretical research.

An experimental and theoretical investigation of the valence orbital momentum distributions and binding energy spectra of nitrogen

International Nuclear Information System (INIS)

Cook, J.P.D.; Pascual, R.; Weigold, E.

1989-05-01

A detailed electron momentum spectrosocpy (EMS) and a manybody theoretical study of the complete valence region of N 2 was carried out. The 1500eV EMS momentum distributions show that they provide a sensitive test for orbital wavefunctions of SCF calculations, and of correlation effects. The outermost 3σ g orbital is more sharply peaked at the origin than predicted by the orbital wavefunction. The inner valence 2σ g orbital is severely split, with spectroscopic strength ranging from 34eV to over 60eV in binding energy. The results of the present extended basis 1p Green's function calculations, as well as those of several previous manybody calculations, are only in semiquantitative agreement with this. There is a 2σ u pole at 25eV with a pole strength of approximately 0.067 in agreement with the results of manybody calculations. There is significant 2σ u and or 1π u strength and little 2σ g strength in the region 26-34eV. Poles observed at 29 and 32eV, previously attributed to the 2σ g orbital, are shown to be largely 2σ u in character. The manybody calculations predict too much 2σ g strength in the region 26-34eV. 29 refs., 1 tab., 16 figs

Half-lives for proton emission, alpha decay, cluster radioactivity, and cold fission processes calculated in a unified theoretical framework

International Nuclear Information System (INIS)

Duarte, S.B.; Tavares, O.A.P.; Guzman, F.; Dimarco, A.; Garcia, F.; Goncalves, M.

2002-01-01

Half-life values of spontaneous nuclear decay processes are presented in the framework of the Effective Liquid Drop Model (ELDM) using the combination of varying mass asymmetry shape description for the mass transfer with Werner-Wheeler's inertia coefficient V MAS /WW. The calculated half-lives of ground-state to ground-state transitions for the proton emission, alpha decay, cluster radioactivity, and cold fission processes are compared with experimental data. Results have shown that the ELDM is a very efficient model to describe these different decay processes in a same, unified theoretical framework. A Table listing the predicted half-life values, τ c is presented for all possible cases of spontaneous nuclear break-up such that -7.30 10 τ c [S] 10 (τ/τ c ) > -17.0, where τ is the total half-life of the parent nucleus. (author)

Theoretical calculations of the deposition of non-spherical particles in the upper airways of the human lung

International Nuclear Information System (INIS)

Sturm, Robert; Hofmann, Werner

2009-01-01

In the contribution presented here a computer model for the description of non-spherical particle deposition in the upper human respiratory tract is introduced. The theoretical approach is mainly based on the principle of the aerodynamic diameter, whose calculation was carried out according to most current scientific findings. With the help of this parameter deposition patterns for various particle categories (fibers and oblate disks) and breathing conditions (sitting, light-work and hard-work breathing) were simulated. Concerning cylindrical fibers with a diameter ≥ 1 μm, an increase of the aspect ratio β (i.e. particle length/particle diameter) causes a significant enhancement of deposition in the uppermost regions of the respiratory tract (oropharynx, larynx, trachea). This effect is additionally intensified by an increase of the inhalative flow. Regarding the oblate disks with a diameter ≥ 1 μm, any decrease of the aspect ratio leads to an enhancement of deposition in the deeper lung regions, representing an effect contrary to that observed for fibers. An increase of the inhalative flow only induces a limited decrease of the effect. (orig.)

Research in theoretical nuclear physics. Final report, April 1, 1993 - March 31, 1996

International Nuclear Information System (INIS)

Udagawa, Takeshi

1997-08-01

This report describes the accomplishments in basic research in nuclear physics carried out by the theoretical nuclear physics group in the Department of Physics at the University of Texas at Austin, during the period of April 1, 1993 to March 31, 1996. The work done covers three separate areas, low energy nuclear reactions, intermediate energy physics, and nuclear structure studies. Although the various subjects are spread among different areas, they are all based on two techniques that they have developed in previous years. These techniques are: (a) a powerful method for continuum-random-phase-approximation (CRPA) calculations of the nuclear response; and, (b) the direct reaction approach to complete and incomplete fusion reactions, which enables them to describe on a single footing all the different types of nuclear reactions, i.e., complete fusion, incomplete fusion and direct reactions, in a systematic way based on a single theoretical framework. In this report, the authors first summarize their achievements in these three areas, and then present final remarks

A new theoretical approach to adsorption desorption behavior of Ga on GaAs surfaces

Science.gov (United States)

Kangawa, Y.; Ito, T.; Taguchi, A.; Shiraishi, K.; Ohachi, T.

2001-11-01

We propose a new theoretical approach for studying adsorption-desorption behavior of atoms on semiconductor surfaces. The new theoretical approach based on the ab initio calculations incorporates the free energy of gas phase; therefore we can calculate how adsorption and desorption depends on growth temperature and beam equivalent pressure (BEP). The versatility of the new theoretical approach was confirmed by the calculation of Ga adsorption-desorption transition temperatures and transition BEPs on the GaAs(0 0 1)-(4×2)β2 Ga-rich surface. This new approach is feasible to predict how adsorption and desorption depend on the growth conditions.

The synthesis, characterization, crystal structure and theoretical calculations of a new meso-BOBIPY substituted phthalonitrile

International Nuclear Information System (INIS)

Sen, Pinar; Yildiz, S. Zeki; Atalay, Yusuf; Dege, Necmi; Demirtas, Günes

2014-01-01

A novel 4-(2-meso-BOBIPY-phenoxy)phthalonitrile (6) derivative has been synthesized starting from BF 3 –OEt 2 complex and 4-(2-meso-dipyrromethene-phenoxy)phthalonitrile (5) which was prepared by the oxidation of 4-(2-meso-dipyrromethane-phenoxy)phthalonitrile (4). The final product exhibit noticeable spectroscopic properties which were examined by its absorption and fluorescence emission spectra. The original compounds prepared in the reaction pathway were characterized by the combination of FT-IR, 1 H and 13 C NMR, UV–vis, MS and HRMS spectral data. The final product (6) was obtained as single crystal which crystallized in the triclinic space group P-1 with a=7.9411 (6) Å, b=9.0150 (6) Å, c=14.419 (1) Å, α=74.917 (5)°, β=86.824 (6)°, γ=84.109 (5)° and Z=2. The crystal structure has intermolecular C–H···F–B and C–H···N interactions. These interactions construct bifurcated hydrogen bonds in the crystal structure. In this study, It has been calculated; molecular structure, vibrational frequencies, 1 H and 13 C NMR chemical shifts and HOMO and LUMO energies of the title compound by using B3LYP method with 6–311++G(dp) basis set, and the electronic spectral characterization was investigated for the target product, as well. - Highlights: • A novel 4-(2-meso-BOBIPY-phenoxy)phthalonitrile derivative has been synthesized. • The title product exhibit noticeable spectroscopic properties which were examined by its absorption and fluorescence emission spectra. • The final product (6) was obtained as single crystal which crystallized in the triclinic space group. • Molecular structure, vibrational frequencies, 1 H and 13 C NMR chemical shifts and HOMO and LUMO energies of the title compound were calculated theoretically. • The electronic spectral characterization was investigated, as well. • The title compound is also open to prepare further BODIPY substituted oligomeric molecules via on it

Theoretical development and first-principles analysis of strongly correlated systems

Energy Technology Data Exchange (ETDEWEB)

Liu, Chen [Iowa State Univ., Ames, IA (United States)

2016-12-17

A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method, to address the challenges. The initial implementation of the CMR method is designed for molecules which have theoretical advantages, including small size of system, manifest mechanism and strongly correlation effect such as bond breaking process. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated an alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy (MAE) of ferromagnetic materials. In addition, another theoretical tool, dynamical mean- field theory (DMFT) on top of the DFT , has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.

Theoretical study of n-alkane adsorption on metal surfaces

DEFF Research Database (Denmark)

Morikawa, Yoshitada; Ishii, Hisao; Seki, Kazuhiko

2004-01-01

The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the e...

Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations

Energy Technology Data Exchange (ETDEWEB)

Pinto, Rui M., E-mail: ruipinto@fct.unl.pt [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Dias, Antonio A.; Costa, Maria L. [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

2011-03-18

Graphical abstract: Gas-phase UV photoelectron spectrum of the thermal decomposition of 5-aminotetrazole (5ATZ), obtained at 245 {sup o}C, and mechanism underlying the thermal dissociation of 2H-5ATZ. Research highlights: {yields} Electronic structure of 5ATZ studied by photoelectron spectroscopy. {yields} Gas-phase 5-ATZ exists mainly as the 2H-tautomer. {yields} Thermal decomposition of 5ATZ gives N{sub 2}, NH{sub 2}CN, HN{sub 3} and HCN, at 245 {sup o}C. {yields} HCN can be originated from a carbene intermediate. - Abstract: The electronic properties and thermal decomposition of 5-aminotetrazole (5ATZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5ATZ, based on electron propagator methods, are produced in order to study the relative gas-phase tautomer population. The thermal decomposition results are rationalized in terms of intrinsic reaction coordinate (IRC) calculations. 5ATZ yields a HOMO ionization energy of 9.44 {+-} 0.04 eV and the gas-phase 5ATZ assumes mainly the 2H-form. The thermal decomposition of 5ATZ leads to the formation of N{sub 2}, HN{sub 3} and NH{sub 2}CN as the primary products, and HCN from the decomposition of a intermediate CH{sub 3}N{sub 3} compound. The reaction barriers for the formation of HN{sub 3} and N{sub 2} from 2H-5ATZ are predicted to be {approx}228 and {approx}150 kJ/mol, at the G2(MP2) level, respectively. The formation of HCN and HNNH from the thermal decomposition of a CH{sub 3}N{sub 3} carbene intermediate is also investigated.

Theoretical Approaches to Lignin Chemistry

OpenAIRE

Shevchenko, Sergey M.

1994-01-01

A critical review is presented of the applications of theoretical methods to the studies of the structure and chemical reactivity of lignin, including simulation of macromolecular properties, conformational calculations, quantum chemical analyses of electronic structure, spectra and chemical reactivity. Modern concepts of spatial organization and chemical reactivity of lignins are discussed.

There Is No Further Gain from Calculating Disease Activity Score in 28 Joints with High Sensitivity Assays of C-Reactive Protein Because of High Intraindividual Variability of CRP: A Cross Sectional Study and Theoretical Consideration

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...

Absorption coefficients of silicon: A theoretical treatment

Science.gov (United States)

Tsai, Chin-Yi

2018-05-01

A theoretical model with explicit formulas for calculating the optical absorption and gain coefficients of silicon is presented. It incorporates direct and indirect interband transitions and considers the effects of occupied/unoccupied carrier states. The indirect interband transition is calculated from the second-order time-independent perturbation theory of quantum mechanics by incorporating all eight possible routes of absorption or emission of photons and phonons. Absorption coefficients of silicon are calculated from these formulas. The agreements and discrepancies among the calculated results, the Rajkanan-Singh-Shewchun (RSS) formula, and Green's data are investigated and discussed. For example, the RSS formula tends to overestimate the contributions of indirect transitions for cases with high photon energy. The results show that the state occupied/unoccupied effect is almost negligible for silicon absorption coefficients up to the onset of the optical gain condition where the energy separation of Quasi-Femi levels between electrons and holes is larger than the band-gap energy. The usefulness of using the physics-based formulas, rather than semi-empirical fitting ones, for absorption coefficients in theoretical studies of photovoltaic devices is also discussed.

Calculation of Rates of 4p–4d Transitions in Ar II

Directory of Open Access Journals (Sweden)

Alan Hibbert

2017-02-01

Full Text Available Recent experimental work by Belmonte et al. (2014 has given rates for some 4p–4d transitions that are significantly at variance with the previous experimental work of Rudko and Tang (1967 recommended in the NIST tabulations. To date, there are no theoretical rates with which to compare. In this work, we provide such theoretical data. We have undertaken a substantial and systematic configuration interaction calculation, with an extrapolation process applied to ab initio mixing coefficients, which gives energy differences in agreement with experiment. The length and velocity forms give values that are within 10%–15% of each other. Our results are in sufficiently close agreement with those of Belmonte et al. that we can confidently recommend that their results are much more accurate than the early results of Rudko and Tang, and should be adopted in place of the latter.

Annular tautomerism: experimental observations and quantum mechanics calculations

Science.gov (United States)

Cruz-Cabeza, Aurora J.; Schreyer, Adrian; Pitt, William R.

2010-06-01

The use of MP2 level quantum mechanical (QM) calculations on isolated heteroaromatic ring systems for the prediction of the tautomeric propensities of whole molecules in a crystalline environment was examined. A Polarisable Continuum Model was used in the calculations to account for environment effects on the tautomeric relative stabilities. The calculated relative energies of tautomers were compared to relative abundances within the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB). The work was focussed on 84 annular tautomeric forms of 34 common ring systems. Good agreement was found between the calculations and the experimental data even if the quantity of these data was limited in many cases. The QM results were compared to those produced by much faster semiempirical calculations. In a search for other sources of the useful experimental data, the relative numbers of known compounds in which prototropic positions were often substituted by heavy atoms were also analysed. A scheme which groups all annular tautomeric transformations into 10 classes was developed. The scheme was designed to encompass a comprehensive set of known and theoretically possible tautomeric ring systems generated as part of a previous study. General trends across analogous ring systems were detected as a result. The calculations and statistics collected on crystallographic data as well as the general trends observed should be useful for the better modelling of annular tautomerism in the applications such as computer-aided drug design, small molecule crystal structure prediction, the naming of compounds and the interpretation of protein—small molecule crystal structures.

TMX tandem-mirror experiments and thermal-barrier theoretical studies

International Nuclear Information System (INIS)

Simonen, T.C.; Baldwin, D.E.; Allen, S.L.

1982-01-01

This paper describes recent analysis of energy confinement in the Tandem Mirror Experiment (TMX). TMX data also indicates that warm plasma limits the amplitude of the anisotropy driven Alfven ion cyclotron (AIC) mode. Theoretical calculations show strong AIC stabilization with off-normal beam injection as planned in TMX-U and MFTF-B. This paper reports results of theoretical analysis of hot electrons in thermal barriers including electron heating calculations by Monte Carlo and Fokker-Planck codes and analysis of hot electron MHD and microinstability. Initial results from the TMX-U experiment are presented which show the presence of sloshing ions

Update on Light-Ion Calculations

International Nuclear Information System (INIS)

Schultz, David R.

2013-01-01

During the time span of the CRP, calculations were (1) initiated extending previous work regarding elastic and transport cross sections relevant to light-species impurity-ion transport modeling, (2) completed for total and state-selective charge transfer (C 5+ , N 6+ , O 6+ , O 7+ + H; C 5+ , C 6+ , O 7+ , O 8+ + He; and C 6+ + H, H 2 ) for diagnostics such as charge exchange recombination spectroscopy, and (3) completed for excitation of atomic hydrogen by ion impact (H + , He 2+ , Be 4+ , C 6+ ) for diagnostics including beam emission spectroscopy and motional Stark effect spectroscopy. The first calculations undertaken were to continue work begun more than a decade ago providing plasma modelers with elastic total and differential cross sections, and related transport cross sections, used to model transport of hydrogen ions, atoms, and molecules as well as other species including intrinsic and extrinsic impurities. This body of work was reviewed in the course of reporting recent new calculations in a recent paper (P.S. Krstic and D.R. Schultz, Physics of Plasmas, 16, 053503 (2009)). After initial calculations for H + + O were completed, work was discontinued in light of other priorities. Charge transfer data for diagnostics provide important knowledge about the state of the plasma from the edge to the core and are therefore of significant interest to continually evaluate and improve. Further motivation for such calculations comes from recent and ongoing benchmark measurements of the total charge transfer cross section being made at Oak Ridge National Laboratory by C.C. Havener and collaborators. We have undertaken calculations using a variety of theoretical approaches, each applicable within a range of impact energies, that have led to the creation of a database of recommended state-selective and total cross sections composed of results from the various methods (MOCC, AOCC, CTMC, results from the literature) within their overlapping ranges of applicability

Distillation Calculation for the Separation of {sup 13}CH{sub 4} from LNG

Energy Technology Data Exchange (ETDEWEB)

Song, K.M.; Son, S.H.; Kim, K.S.; Lee, S.K. [Korea Electric Power Research Institute, Taejon (Korea)

2002-07-01

For the purpose of {sup 13}CH{sub 4} production from LNG, the theoretical number of stages and the number of distillation column required for the separation of {sup 13}CH{sub 4} from {sup 12}CH{sub 4}/{sup 13}CH{sub 4} mixture of containing 1%-{sup 13}CH{sub 4} are calculated. Assuming the ideal liquid mixture of containing 1%-{sup 13}CH{sub 4} are calculated. Assuming the ideal liquid mixture of {sup 12}CH{sub 4} and {sup 13}CH{sub 4}, the theoretical number of stages are calculated by smoker equation and FUG method. Using the correlation between the minimum theoretical number of stages and the optimum theoretical number of stages, the number of distillation groups is calculated. From this calculation, we know that 6 groups of distillation tower with 600 stages per one column are needed for the production of 90%-{sup 13}CH{sub 4}. (author). 5 refs., 5 figs., 4 tabs.

Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

International Nuclear Information System (INIS)

Souza, Fabio A. L. de; Jorge, Francisco E.

2013-01-01

A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

Energy Technology Data Exchange (ETDEWEB)

Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

2013-07-15

A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

Theoretical high energy physics

International Nuclear Information System (INIS)

Lee, T.D.

1990-05-01

This report discusses progress on theoretical high energy physics at Columbia University in New York City. Some of the topics covered are: Chern-Simons gauge field theories; dynamical fermion QCD calculations; lattice gauge theory; the standard model of weak and electromagnetic interactions; Boson-fermion model of cuprate superconductors; S-channel theory of superconductivity and axial anomaly and its relation to spin in the parton model

Theoretical study of the ionization of B2H5

International Nuclear Information System (INIS)

Curtiss, L.A.; Pople, J.A.

1989-01-01

Ab initio molecular orbital calculations at the G1 level of theory have been carried out on neutral B 2 H 5 radical, doubly bridged B 2 H + 5 cation, and the first triplet excited state of B 2 H + 5 . Singly bridged B 2 H 5 is 4.0 kcal/mol (without zero-point energies) more stable than doubly bridged B 2 H 5 . Based on this work and previous theoretical work on triply bridged B 2 H + 5 , ionization potentials (vertical and adiabatic) are determined for B 2 H 5 . The adiabatic ionization potentials of the two B 2 H 5 structures are 6.94 eV (singly bridged) and 7.53 eV (doubly bridged). A very large difference is found between the vertical and adiabatic ionization potentials (3.37 eV) of the singly bridged B 2 H 5 structure. The first triplet state of B 2 H + 5 is found to be 4.55 eV higher in energy than the lowest energy B 2 H + 5 cation (triply bridged). The results of this theoretical study support the interpretation of Ruscic, Schwarz, and Berkowitz of their recent photoionization measurements on B 2 H 5

Ab initio theory and calculations of X-ray spectra

International Nuclear Information System (INIS)

Rehr, J.J.; Kas, J.J.; Prange, M.P.; Sorini, A.P.; Takimoto, Y.; Vila, F.

2009-01-01

There has been dramatic progress in recent years both in the calculation and interpretation of various x-ray spectroscopies. However, current theoretical calculations often use a number of simplified models to account for many-body effects, in lieu of first principles calculations. In an effort to overcome these limitations we describe in this article a number of recent advances in theory and in theoretical codes which offer the prospect of parameter free calculations that include the dominant many-body effects. These advances are based on ab initio calculations of the dielectric and vibrational response of a system. Calculations of the dielectric function over a broad spectrum yield system dependent self-energies and mean-free paths, as well as intrinsic losses due to multielectron excitations. Calculations of the dynamical matrix yield vibrational damping in terms of multiple-scattering Debye-Waller factors. Our ab initio methods for determining these many-body effects have led to new, improved, and broadly applicable x-ray and electron spectroscopy codes. (authors)

Theoretical Simulations of Materials for Nuclear Energy Applications

International Nuclear Information System (INIS)

Abrikosov, A.; Ponomareva, A.V.; Nikonov, A.Y.; Barannikova, S.A.; Dmitriev, A.I.

2014-01-01

We have demonstrated that state-of-the art theoretical calculations have a capability to predict thermodynamic and mechanical properties of materials with very high accuracy, comparable to the experimental accuracy. Considering Fe-Cr alloys, we have investigated the effect of multicomponent alloying on their phase stability, and we have shown that alloying elements Ni, Mn, and Mo, present in RPV steels, reduce the stability of low-Cr steels against binodal, as well as spinodal decomposition. Considering Zr-Nb alloys, we have demonstrated a possibility of obtaining their elastic moduli from ab initio electronic structure calculations. We argue that theoretical simulations represent valuable tool for a design of new materials for nuclear energy applications

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

Monte Carlo simulation for theoretical calculations of damage and sputtering processes

International Nuclear Information System (INIS)

Yamamura, Yasunori

1984-01-01

The radiation damage accompanying ion irradiation and the various problems caused with it should be determined in principle by resolving Boltzmann's equations. However, in reality, those for a semi-infinite system cannot be generally resolved. Moreover, the effect of crystals, oblique incidence and so on make the situation more difficult. The analysis of the complicated phenomena of the collision in solids and the problems of radiation damage and sputtering accompanying them is possible in most cases only by computer simulation. At present, the methods of simulating the atomic collision phenomena in solids are roughly classified into molecular dynamics method and Monte Carlo method. In the molecular dynamics, Newton's equations are numerically calculated time-dependently as they are, and it has large merits that many body effect and nonlinear effect can be taken in consideration, but much computing time is required. The features and problems of the Monte Carlo simulation and nonlinear Monte Carlo simulation are described. The comparison of the Monte Carlo simulation codes calculating on the basis of two-body collision approximation, MARLOWE, TRIM and ACAT, was carried out through the calculation of the backscattering spectra of light ions. (Kako, I.)

Photon Splitting in a Strong Magnetic Field: Recalculation and Comparison with Previous Calculations

International Nuclear Information System (INIS)

Adler, S.L.; Schubert, C.

1996-01-01

We recalculate the amplitude for photon splitting in a strong magnetic field below the pair production threshold, using the world line path integral variant of the Bern-Kosower formalism. Numerical comparison (using programs that we have made available for public access on the Internet) shows that the results of the recalculation are identical to the earlier calculations of Adler and later of Stoneham, and to the recent recalculation by Baier, Milstein, and Shaisultanov. copyright 1996 The American Physical Society

Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain

Science.gov (United States)

Wu, Wei; Fisher, A. J.; Harrison, N. M.

2011-07-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine [Cu(II)Pc] crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green’s function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap, and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α and β phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

First-principles calculations of the structural, electronic and optical properties of cubic B{sub x}Ga{sub 1-x}As alloys

Energy Technology Data Exchange (ETDEWEB)

Guemou, M., E-mail: guemoumhamed7@gmail.com [Engineering Physics Laboratory, University Ibn Khaldoun of Tiaret, BP 78-Zaaroura, Tiaret 14000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Abdiche, A. [Applied Materials Laboratory, Research Center, University of Sidi Bel Abbes, 22000 Sidi Bel Abbes (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Al Douri, Y. [Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Perlis (Malaysia); Bin Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)

2012-04-15

Density functional calculations are performed to study the structural, electronic and optical properties of technologically important B{sub x}Ga{sub 1-x}As ternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation potential, local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. The structural properties, including lattice constants, bulk modulus and their pressure derivatives, are in very good agreement with the available experimental and theoretical data. The electronic band structure, density of states for the binary compounds and their ternary alloys are given. The dielectric function and the refractive index are also calculated using different models. The obtained results compare very well with previous calculations and experimental measurements.

A combined crossed molecular beams and theoretical study of the reaction CN + C{sub 2}H{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Balucani, Nadia, E-mail: nadia.balucani@unipg.it [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Leonori, Francesca; Petrucci, Raffaele [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Wang, Xingan [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Department of Chemical Physics, University of Science and Technology of China, Hefei 230026 (China); Casavecchia, Piergiorgio [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia (Italy); Skouteris, Dimitrios [Scuola Normale Superiore, Pisa (Italy); Albernaz, Alessandra F. [Instituto de Física, Universidade de Brasília, Brasília (Brazil); Gargano, Ricardo [Instituto de Física, Universidade de Brasília, Brasília (Brazil); Departments of Chemistry and Physics, University of Florida, Quantum Theory Project, Gainesville, FL 32611 (United States)

2015-03-01

Highlights: • The CN + C{sub 2}H{sub 4} reaction was investigated in crossed beam experiments. • Electronic structure calculations of the potential energy surface were performed. • RRKM estimates qualitatively reproduce the experimental C{sub 2}H{sub 3}NC yield. - Abstract: The CN + C{sub 2}H{sub 4} reaction has been investigated experimentally, in crossed molecular beam (CMB) experiments at the collision energy of 33.4 kJ/mol, and theoretically, by electronic structure calculations of the relevant potential energy surface and Rice–Ramsperger–Kassel–Marcus (RRKM) estimates of the product branching ratio. Differently from previous CMB experiments at lower collision energies, but similarly to a high energy study, we have some indication that a second reaction channel is open at this collision energy, the characteristics of which are consistent with the channel leading to CH{sub 2}CHNC + H. The RRKM estimates using M06L electronic structure calculations qualitatively support the experimental observation of C{sub 2}H{sub 3}NC formation at this and at the higher collision energy of 42.7 kJ/mol of previous experiments.

Theoretical analysis of film condensation in horizontal microfin tubes; Microfin tsuki suihei kannai gyoshuku no riron kaiseki

Energy Technology Data Exchange (ETDEWEB)

Honda, H; Wang, H [Kyushu University, Fukuoka (Japan). Institute of Advanced Material Study; Nozu, S [Okamaya Prefectural University, Okayama (Japan). Faculty of Computer Science and System Engineering

2000-10-25

A theoretical study has been made of film condensation in helically-grooved, horizontal microfin tubes. The annular flow regime and the stratified flow regime were considered. For the annular flow regime, a previously developed theoretical model was applied. For the stratified flow regime, the height of stratified condensate was estimated by a modified Taitel and Dukler model. For the upper part of the tube exposed to the vapor flow, numerical calculation of Laminar film condensation considering the combined effects of gravity and surface tension forces was conducted. The heat transfer coefficient at the lower part of the tube was estimated by an empirical equation for the internally finned tubes developed by Carnavos. The theoretical predictions of the circumferential average heat transfer coefficient by the two theoretical models were compared with available experimental data for four refrigerants and four tubes. Generally, the annular flow model gave a higher heat transfer coefficient than the stratified flow model in the high quality region, whereas the stratified flow model gave a higher heat transfer coefficient in the low quality region. For tubes with fin heights of 0.16 {approx} 0.24 mm, most of the experimental data agreed within {+-} 20% with the higher of the two theoretical predictions. (author)

Theoretical Work for the Fast Zero-Power Reactor FR-0

Energy Technology Data Exchange (ETDEWEB)

Haeggblom, H

1965-08-15

The theoretical part of the fast reactor physics work in Sweden, has mainly been connected with the FR-0 reactor. The report describes the principal features of this reactor, evaluation of cross sections, calculations of critical masses, reactivity of the air gap and of control rods and calculations of neutron generation time and effective beta values. Carlson codes in spherical and in cylindrical geometry are used to evaluate critical masses and fluxes. In cases when reactivity changes are calculated, complementary methods are perturbation theory and variational calculus. The agreement with experiments is in some cases good, especially the determination of critical mass, but in other cases discrepancies are observed, e.g. the activation of U-238 in the reflector is much larger than the theoretical spectrum predicts.

A theoretical analysis of ballistic electron emission microscopy: band structure effects and attenuation lengths

International Nuclear Information System (INIS)

Andres, P.L. de; Reuter, K.; Garcia-Vidal, F.J.; Flores, F.; Hohenester, U.; Kocevar, P.

1998-01-01

Using quantum mechanical approach, we compute the ballistic electron emission microscopy current distribution in reciprocal space to compare experimental and theoretical spectroscopic I(V) curves. In the elastic limit, this formalism is a 'parameter free' representation of the problem. At low voltages, low temperatures, and for thin metallic layers, the elastic approximation is enough to explain the experiments (ballistic conditions). At low temperatures, inelastic effects can be taken into account approximately by introducing an effective electron-electron lifetime as an imaginary part in the energy. Ensemble Monte Carlo calculations were also performed to obtain ballistic electron emission microscopy currents in good agreement with the previous approach. (author)

Volume-based geometric modeling for radiation transport calculations

International Nuclear Information System (INIS)

Li, Z.; Williamson, J.F.

1992-01-01

Accurate theoretical characterization of radiation fields is a valuable tool in the design of complex systems, such as linac heads and intracavitary applicators, and for generation of basic dose calculation data that is inaccessible to experimental measurement. Both Monte Carlo and deterministic solutions to such problems require a system for accurately modeling complex 3-D geometries that supports ray tracing, point and segment classification, and 2-D graphical representation. Previous combinatorial approaches to solid modeling, which involve describing complex structures as set-theoretic combinations of simple objects, are limited in their ease of use and place unrealistic constraints on the geometric relations between objects such as excluding common boundaries. A new approach to volume-based solid modeling has been developed which is based upon topologically consistent definitions of boundary, interior, and exterior of a region. From these definitions, FORTRAN union, intersection, and difference routines have been developed that allow involuted and deeply nested structures to be described as set-theoretic combinations of ellipsoids, elliptic cylinders, prisms, cones, and planes that accommodate shared boundaries. Line segments between adjacent intersections on a trajectory are assigned to the appropriate region by a novel sorting algorithm that generalizes upon Siddon's approach. Two 2-D graphic display tools are developed to help the debugging of a given geometric model. In this paper, the mathematical basis of our system is described, it is contrasted to other approaches, and examples are discussed

A systematic theoretical study of the electronic structures of porphyrin dimers: DFT and TD-DFT calculations on diporphyrins linked by ethane, ethene, ethyne, imine, and azo bridges.

Science.gov (United States)

Rintoul, Llew; Harper, Shannon R; Arnold, Dennis P

2013-11-21

Theoretical calculations of the geometries, electronic structures and electronic absorption spectra of a series of covalently-linked porphyrin dimers are reported. The diporphyrins comprise 5,10,15-triphenylporphyrinatozinc(II) (ZnTriPP) units linked through the meso carbons by two-atom bridges, namely 1,2-ethanediyl (1), trans-1,2-ethenediyl (2), ethynediyl (3), 1,2-iminomethenediyl (4), and transdiazenediyl (5). The structures were optimised in toluene solvent by Density Functional Theory (DFT), using the integral equation formalism variant of the polarizable continuum model. The calculations were performed using the B3LYP functional and the 6-31G(d,p) basis set. The complete molecules were modelled, with no substitution of smaller groups on the periphery. In parallel, the compounds 2–5 were prepared by known or novel synthetic routes, to enable comparisons of experimental electronic absorption spectra with those calculated using time dependent-DFT at the same level of theory. As the ethane dimer 1 is not yet synthetically accessible, the model monomer meso-2-phenylethylZnTriPP was used for comparisons with the theoretical predictions. The results form a self-consistent set, enabling for the first time legitimate comparisons of the electronic structures of the series, especially regarding the degree to which the porphyrin p-systems interact by conjugation across the bridges. The theoretical calculations of the electronic transitions match the observed spectra in toluene to a remarkable degree, especially with respect to the peak maximum of the Q band, which represents to a large degree the energy of the HOMO–LUMO transition. The imine 4 is intrinsically polar due to the asymmetric bridge, and the HOMO is located almost exclusively on the ZnTriPP unit attached to the nitrogen of the imine, and the LUMO on the C-attached ring. Thus the Q-band transition is mapped as a comprehensive charge-transfer from the former ring to the latter. This may have consequences

Positron lifetime calculation for the elements of the periodic table.

Science.gov (United States)

Campillo Robles, J M; Ogando, E; Plazaola, F

2007-04-30

Theoretical positron lifetime values have been calculated systematically for most of the elements of the periodic table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the solid, as well as different parametrizations for the positron enhancement factor and correlation energy. The results obtained have been studied and compared with experimental data, confirming the theoretical trends. As is known, positron lifetimes in bulk show a periodic behaviour with atomic number. These calculations also confirm that monovacancy lifetimes follow the same behaviour. The effects of enhancement factors used in calculations have been commented upon. Finally, we have analysed the effects that f and d electrons have on positron lifetimes.

Positron lifetime calculation for the elements of the periodic table

International Nuclear Information System (INIS)

Robles, J M Campillo; Ogando, E; Plazaola, F

2007-01-01

Theoretical positron lifetime values have been calculated systematically for most of the elements of the periodic table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the solid, as well as different parametrizations for the positron enhancement factor and correlation energy. The results obtained have been studied and compared with experimental data, confirming the theoretical trends. As is known, positron lifetimes in bulk show a periodic behaviour with atomic number. These calculations also confirm that monovacancy lifetimes follow the same behaviour. The effects of enhancement factors used in calculations have been commented upon. Finally, we have analysed the effects that f and d electrons have on positron lifetimes

Theoretical study of defect properties in metals

International Nuclear Information System (INIS)

Sindzingre, P.

1987-01-01

Several characteristic properties (formation and migration enthalpies and volumes, dipole tensors, effects on shear elastic constants) of several point defects (vacancy, divacancy, interstitial, di-interstitial) in different metals: f.c.c. metals (Al, Cu, Ag, Au), h.c.p. metals (Be, Mg, Zn, Cd, Na, Co, Ti, Zr), b.c.c. metals (Li, Na, K, Rb, Cs) have been calculated. The calculated properties are evaluated from static computations performed with pair potentials derived from pseudo-potential theory (for simple or noble metals) or deduced empirically. Results are compared with available experimental data with previous theoretical works. The first part of this work where we have studied point defects properties in f.c.c. metals lead us to suggest a more convincing interpretation of X-ray scattering and elastic relation measurements concerning interstitials in Al and Cu, and a new interpretation for X-ray scattering measurements concerning di-interstitials in Al. In the second part, devoted to h.c.p. metals we are brought to propose for each studied metal the interstitial configurations which yield the best agreement with experimental results. The third part, devoted to the study of point defects in alkalin b.c.c. metals lead us to interpret self-diffusion in these metals with the assumption of a simultaneous contribution of monovacancies, divacancies and interstitials [fr

Effect of terrestrial radiation on brightness temperature at lunar nearside: Based on theoretical calculation and data analysis

Science.gov (United States)

Wei, Guangfei; Li, Xiongyao; Wang, Shijie

2015-02-01

Terrestrial radiation is another possible source of heat in lunar thermal environment at its nearside besides the solar illumination. On the basis of Clouds and the Earth's Radiant Energy System (CERES) data products, the effect of terrestrial radiation on the brightness temperature (TBe) of the lunar nearside has been theoretically calculated. It shows that the mafic lunar mare with high TBe is more sensitive to terrestrial radiation than the feldspathic highland with low TBe value. According to the synchronous rotation of the Moon, we extract TBe on lunar nearside using the microwave radiometer data from the first Chinese lunar probe Chang'E-1 (CE-1). Consistently, the average TBe at Mare Serenitatis is about 1.2 K while the highland around the Geber crater (19.4°S, 13.9°E) is relatively small at ∼0.4 K. Our results indicate that there is no significant effect of terrestrial radiation on TBe at the lunar nearside. However, to extract TBe accurately, effects of heat flow, rock abundance and subsurface rock fragments which are more significant should be considered in the future work.

Information theoretic quantification of diagnostic uncertainty.

Science.gov (United States)

Westover, M Brandon; Eiseman, Nathaniel A; Cash, Sydney S; Bianchi, Matt T

2012-01-01

Diagnostic test interpretation remains a challenge in clinical practice. Most physicians receive training in the use of Bayes' rule, which specifies how the sensitivity and specificity of a test for a given disease combine with the pre-test probability to quantify the change in disease probability incurred by a new test result. However, multiple studies demonstrate physicians' deficiencies in probabilistic reasoning, especially with unexpected test results. Information theory, a branch of probability theory dealing explicitly with the quantification of uncertainty, has been proposed as an alternative framework for diagnostic test interpretation, but is even less familiar to physicians. We have previously addressed one key challenge in the practical application of Bayes theorem: the handling of uncertainty in the critical first step of estimating the pre-test probability of disease. This essay aims to present the essential concepts of information theory to physicians in an accessible manner, and to extend previous work regarding uncertainty in pre-test probability estimation by placing this type of uncertainty within a principled information theoretic framework. We address several obstacles hindering physicians' application of information theoretic concepts to diagnostic test interpretation. These include issues of terminology (mathematical meanings of certain information theoretic terms differ from clinical or common parlance) as well as the underlying mathematical assumptions. Finally, we illustrate how, in information theoretic terms, one can understand the effect on diagnostic uncertainty of considering ranges instead of simple point estimates of pre-test probability.

Theoretical study of EPR spectra in Cu2+ - and Mn2+ - doped CaCd(CH3COO)4.6H2O

International Nuclear Information System (INIS)

Zhou Yiyang; Zhao Minguang

1987-08-01

The EPR spectra of CaCd(CH 3 COO) 4 .6H 2 O doped with Cu 2+ and Mn 2+ have been studied theoretically. A comparison between the calculated results and the experimental data shows quantitatively that the Cu 2+ and Mn 2+ ions substitute for the Cd 2+ and Ca 2+ ions, respectively. This conclusion is consistent with the qualitative assumption given by previous authors. (author). 36 refs, 1 fig., 3 tabs

A simplified spherical harmonic method for coupled electron-photon transport calculations

International Nuclear Information System (INIS)

Josef, J.A.

1996-12-01

In this thesis we have developed a simplified spherical harmonic method (SP N method) and associated efficient solution techniques for 2-D multigroup electron-photon transport calculations. The SP N method has never before been applied to charged-particle transport. We have performed a first time Fourier analysis of the source iteration scheme and the P 1 diffusion synthetic acceleration (DSA) scheme applied to the 2-D SP N equations. Our theoretical analyses indicate that the source iteration and P 1 DSA schemes are as effective for the 2-D SP N equations as for the 1-D S N equations. Previous analyses have indicated that the P 1 DSA scheme is unstable (with sufficiently forward-peaked scattering and sufficiently small absorption) for the 2-D S N equations, yet is very effective for the 1-D S N equations. In addition, we have applied an angular multigrid acceleration scheme, and computationally demonstrated that it performs as well for the 2-D SP N equations as for the 1-D S N equations. It has previously been shown for 1-D S N calculations that this scheme is much more effective than the DSA scheme when scattering is highly forward-peaked. We have investigated the applicability of the SP N approximation to two different physical classes of problems: satellite electronics shielding from geomagnetically trapped electrons, and electron beam problems. In the space shielding study, the SP N method produced solutions that are accurate within 10% of the benchmark Monte Carlo solutions, and often orders of magnitude faster than Monte Carlo. We have successfully modeled quasi-void problems and have obtained excellent agreement with Monte Carlo. We have observed that the SP N method appears to be too diffusive an approximation for beam problems. This result, however, is in agreement with theoretical expectations

Half-lives for proton emission, alpha decay, cluster radioactivity, and cold fission processes calculated in a unified theoretical framework

Energy Technology Data Exchange (ETDEWEB)

Duarte, S.B.; Tavares, O.A.P.; Guzman, F.; Dimarco, A. [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Garcia, F. [Sao Paulo Univ., SP (Brazil). Inst. de Fisica; Universidade Estadual de Santa Cruz, Ilheus, BA (Brazil). Dept. de Ciencias Exatas e Tecnologicas; Rodriguez, O. [Sao Paulo Univ., SP (Brazil). Inst. de Fisica; Instituto Superior de Ciencias e Tecnologia Nucleares, La Habana (Cuba); Goncalves, M. [Instituto de Radioprotecao e Dosimetria (IRD), Rio de Janeiro, RJ (Brazil)

2002-01-01

Half-life values of spontaneous nuclear decay processes are presented in the framework of the Effective Liquid Drop Model (ELDM) using the combination of varying mass asymmetry shape description for the mass transfer with Werner-Wheeler's inertia coefficient V{sub MAS}/WW. The calculated half-lives of ground-state to ground-state transitions for the proton emission, alpha decay, cluster radioactivity, and cold fission processes are compared with experimental data. Results have shown that the ELDM is a very efficient model to describe these different decay processes in a same, unified theoretical framework. A Table listing the predicted half-life values, {tau}{sub c} is presented for all possible cases of spontaneous nuclear break-up such that -7.30 <{approx_equal} log{sub 10} {tau}{sub c} [S] <{approx_equal} 27.50 and log {sub 10}({tau}/{tau}{sub c}) > -17.0, where {tau} is the total half-life of the parent nucleus. (author)

Theoretical analysis of the axial growth of nanowires starting with a binary eutectic droplet via vapor-liquid-solid mechanism

Science.gov (United States)

Liu, Qing; Li, Hejun; Zhang, Yulei; Zhao, Zhigang

2018-06-01

A series of theoretical analysis is carried out for the axial vapor-liquid-solid (VLS) growth of nanowires starting with a binary eutectic droplet. The growth model considering the entire process of axial VLS growth is a development of the approaches already developed by previous studies. In this model, the steady and unsteady state growth are considered both. The amount of solute species in a variable liquid droplet, the nanowire length, radius, growth rate and all other parameters during the entire axial growth process are treated as functions of growth time. The model provides theoretical predictions for the formation of nanowire shape, the length-radius and growth rate-radius dependences. It is also suggested by the model that the initial growth of single nanowire is significantly affected by Gibbs-Thompson effect due to the shape change. The model was applied on predictions of available experimental data of Si and Ge nanowires grown from Au-Si and Au-Ge systems respectively reported by other works. The calculations with the proposed model are in satisfactory agreement with the experimental results of the previous works.

The Updated BaSTI Stellar Evolution Models and Isochrones. I. Solar-scaled Calculations

DEFF Research Database (Denmark)

Hidalgo, Sebastian L.; Pietrinferni, Adriano; Cassisi, Santi

2018-01-01

We present an updated release of the BaSTI (a Bag of Stellar Tracks and Isochrones) stellar model and isochrone library for a solar-scaled heavy element distribution. The main input physics that have been changed from the previous BaSTI release include the solar metal mixture, electron conduction...... to metal enrichment ratio dY/dZ = 1.31. The isochrones cover an age range between 20 Myr and 14.5 Gyr, consistently take into account the pre-main-sequence phase, and have been translated to a large number of popular photometric systems. Asteroseismic properties of the theoretical models have also been...... calculated. We compare our isochrones with results from independent databases and with several sets of observations to test the accuracy of the calculations. All stellar evolution tracks, asteroseismic properties, and isochrones are made available through a dedicated web site....

Theoretical calculations of the surface tension of Ag(1-x)-Cu(x) liquid alloys

International Nuclear Information System (INIS)

Aqra, Fathi; Ayyad, Ahmed

2011-01-01

Highlights: → A thermodynamic model for calculating the surface tension, and its temperature and composition dependences, of liquid binary alloys is described. → The model does not require the prior knowledge of the surface concentration and Gibbs energy. → The surface tension of the liquid Ag-Cu binary alloys has been calculated as a function of temperature and concentration. → The calculated values agree well with existing experimental data. - Abstract: The surface tension of silver-copper binary liquid alloys is calculated, in the frame work of Eyring theory. The calculations were made for different compositions (mole fraction, x Cu = 0, 0.2, 0.4, 0.6, 0.8 and 1), in the temperature range 1100-1800 K. The surface tension decreases with temperature increase, at a fixed copper fraction x Cu , and increases with increasing copper content. The calculated results are appropriately compared with existing literature data.

Inclusive charged-current neutrino-nucleus reactions calculated with the relativistic quasiparticle random-phase approximation

International Nuclear Information System (INIS)

Paar, N.; Vretenar, D.; Marketin, T.; Ring, P.

2008-01-01

Inclusive neutrino-nucleus cross sections are calculated using a consistent relativistic mean-field theoretical framework. The weak lepton-hadron interaction is expressed in the standard current-current form, the nuclear ground state is described with the relativistic Hartree-Bogoliubov model, and the relevant transitions to excited nuclear states are calculated in the relativistic quasiparticle random-phase approximation. Illustrative test calculations are performed for charged-current neutrino reactions on 12 C, 16 O, 56 Fe, and 208 Pb, and results compared with previous studies and available data. Through the use of the experimental neutrino fluxes, the averaged cross sections are evaluated for nuclei of interest for neutrino detectors. We analyze the total neutrino-nucleus cross sections and the evolution of the contribution of the different multipole excitations as a function of neutrino energy. The cross sections for reactions of supernova neutrinos on 16 O and 208 Pb target nuclei are analyzed as functions of the temperature and chemical potential

Theoretical aspects of the optical model

International Nuclear Information System (INIS)

Mahaux, C.

1980-01-01

We first recall the definition of the optical-model potential for nucleons and the physical interpretation of the main related quantities. We then survey the recent theoretical progress towards a reliable calculation of this potential. The present limitations of the theory and some prospects for future developments are outlined. (author)

Mathematica for Theoretical Physics Classical Mechanics and Nonlinear Dynamics

CERN Document Server

Baumann, Gerd

2005-01-01

Mathematica for Theoretical Physics: Classical Mechanics and Nonlinear Dynamics This second edition of Baumann's Mathematica® in Theoretical Physics shows readers how to solve physical problems and deal with their underlying theoretical concepts while using Mathematica® to derive numeric and symbolic solutions. Each example and calculation can be evaluated by the reader, and the reader can change the example calculations and adopt the given code to related or similar problems. The second edition has been completely revised and expanded into two volumes: The first volume covers classical mechanics and nonlinear dynamics. Both topics are the basis of a regular mechanics course. The second volume covers electrodynamics, quantum mechanics, relativity, and fractals and fractional calculus. New examples have been added and the representation has been reworked to provide a more interactive problem-solving presentation. This book can be used as a textbook or as a reference work, by students and researchers alike. A...

Theoretical spectroscopic study of the conjugate microcystin-LR-europium cryptate

Energy Technology Data Exchange (ETDEWEB)

Santos, Julio G.; Dutra, Jose Diogo L.; Costa Junior, Nivan B. da; Freire, Ricardo O., E-mail: rfreire@ufs.br [Universidade Federal de Sergipe (UFS), Sao Cristovao, SE (Brazil). Departamento de Quimica; Alves Junior, Severino; Sa, Gilberto F. de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Departamento de Quimica Fundamental

2013-02-15

In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water. (author)

Scientific and technical conference Thermophysical experimental and calculating and theoretical studies to justify characteristics and safety of fast reactors. Thermophysics-2012. Book of abstracts

International Nuclear Information System (INIS)

Kalyakin, S.G.; Kukharchuk, O.F.; Sorokin, A.P.

2012-01-01

The collection includes abstracts of reports of scientific and technical conference Thermophysics-2012 which has taken place on October 24-26, 2012 in Obninsk. In abstracts the following questions are considered: experimental and calculating and theoretical studies of thermal hydraulics of liquid-metal cooled fast reactors to justify their characteristics and safety; physico-chemical processes in the systems with liquid-metal coolants (LMC); physico-chemical characteristics and thermophysical properties of LMC; development of models, computational methods and calculational codes for simulating processes of of hydrodynamics, heat and mass transfer, including impurities mass transfer in the systems with LMC; methods and means for control of composition and condition of LMC in fast reactor circuits on impurities and purification from them; apparatuses, equipment and technological processes at the work with LMC taking into account the ecology, including fast reactors decommissioning; measuring techniques, sensors and devices for experimental studies of heat and mass transfer in the systems with LMC [ru

Theoretical and experimental cross sections for neutron reactions on 64Zinc

International Nuclear Information System (INIS)

Rutherford, D.A.

1987-01-01

Accurate measurements of the 64 Zn (n,2n) 64 Cu and 64 Zn (n,p) 63 Zn cross sections at 14.8 MeV have been made using a Texas Nuclear Neutron Generator and the activation technique. A NaI(T1) spectrometer (using two 6'' x 6'' NaI detectors/crystals) was used to measure the gamma radiation emitted in coincidence from the positron-emitting decay products. The measurements were made relative to 65 Cu (n,2n) /64/Cu and 63 Cu (n,2n) 62 Cu cross sections, which have similar half-lives, radiation emission, and were previously measured to high accuracy (2 percent). The value obtained for the (n,2n) measurement was 199 /+-/ 6 millibarns, and a value of 176 /+-/ 4.5 millibarns was obtained for the (n,p) measurement. In concert, a theoretical analysis of neutron induced reactions on /64/Zn was performed at Los Alamos National Laboratory using the Hauser-Feshbach statistical theory in the GNASH code over an energy range of 100 keV to 20 MeV. Calculations included width fluctuation corrections, direct reaction contributions, and preequilibrium corrections above 6 MeV. Neutron optical model potentials were determined for zinc. The theoretical values agree with the new 14.8 MeV measurements approximately within experimental error, with calculations of 201 millibarns for the (n,2n) cross section and 170 millibarns for the (n,p) cross section. Results from the analysis will be made available in National Evaluated Nuclear Data Format (ENDF/B) for fusion energy applications. 50 refs., 34 figs., 10 tabs

Temperature effects on the generalized planar fault energies and twinnabilities of Al, Ni and Cu: First principles calculations

KAUST Repository

Liu, Lili

2014-06-01

Based on the quasiharmonic approach from first-principles phonon calculations, the volume versus temperature relations for Al, Ni and Cu are obtained. Using the equilibrium volumes at temperature T, the temperature dependences of generalized planar fault energies have also been calculated by first-principles calculations. It is found that the generalized planar fault energies reduce slightly with increasing temperature. Based on the calculated generalized planar fault energies, the twinnabilities of Al, Ni and Cu are discussed with the three typical criteria for crack tip twinning, grain boundary twinning and inherent twinning at different temperatures. The twinnabilities of Al, Ni and Cu also decrease slightly with increasing temperature. Ni and Cu have the inherent twinnabilities. But, Al does not exhibit inherent twinnability. These results are in agreement with the previous theoretical studies at 0 K and experimental observations at ambient temperature. © 2014 Elsevier B.V. All rights reserved.

Temperature effects on the generalized planar fault energies and twinnabilities of Al, Ni and Cu: First principles calculations

KAUST Repository

Liu, Lili; Wang, Rui; Wu, Xiaozhi; Gan, Liyong; Wei, Qunyi

2014-01-01

Based on the quasiharmonic approach from first-principles phonon calculations, the volume versus temperature relations for Al, Ni and Cu are obtained. Using the equilibrium volumes at temperature T, the temperature dependences of generalized planar fault energies have also been calculated by first-principles calculations. It is found that the generalized planar fault energies reduce slightly with increasing temperature. Based on the calculated generalized planar fault energies, the twinnabilities of Al, Ni and Cu are discussed with the three typical criteria for crack tip twinning, grain boundary twinning and inherent twinning at different temperatures. The twinnabilities of Al, Ni and Cu also decrease slightly with increasing temperature. Ni and Cu have the inherent twinnabilities. But, Al does not exhibit inherent twinnability. These results are in agreement with the previous theoretical studies at 0 K and experimental observations at ambient temperature. © 2014 Elsevier B.V. All rights reserved.

Ab-initio theoretical predictions of structural properties of semiconductors

International Nuclear Information System (INIS)

Rodriguez, C.O.; Peltzer y Blanca, E.L.; Cappannini, O.M.

1983-01-01

Calculations of the total energies of Si, GaP and C together with related structural properties are presented. The results show good agreement with experimental values (differences of less than 6%). They also agree with other recent theoretical results. Calculations for Si and GaP have already been reported and are given here as a reference. (L.C.) [pt

Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

Energy Technology Data Exchange (ETDEWEB)

Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt; Ferreira da Silva, F.; Lange, E. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica (Portugal); Duflot, D. [Univ. Lille, UMR 8523–Physique des Lasers Atomes et Molécules, F-59000 Lille (France); CNRS, UMR 8523, F-59000 Lille (France); Jones, N. C.; Hoffmann, S. V. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Śmiałek, M. A. [Department of Control and Power Engineering, Faculty of Ocean Engineering and Ship Technology, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk (Poland); Department of Physical Sciences, The Open University, Walton Hall, MK7 6AA Milton Keynes (United Kingdom); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Brunger, M. J. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

2016-07-21

We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3sσ/σ{sup ∗}(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth’s atmosphere (0–50 km).

Augmented wave ab initio EFG calculations: some methodological warnings

International Nuclear Information System (INIS)

Errico, Leonardo A.; Renteria, Mario; Petrilli, Helena M.

2007-01-01

We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the projector augmented wave method to study the electric-field gradient (EFG) at both Sn and O sites in the prototype cases SnO and SnO 2 . The term ab initio is used in the standard context of the also called first principles methods in the framework of the Density Functional Theory. As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale, we discuss the 'state of the art' on theoretical EFG calculations and make a brief critical review on the subject, calling attention to some fundamental theoretical aspects

Augmented wave ab initio EFG calculations: some methodological warnings

Energy Technology Data Exchange (ETDEWEB)

Errico, Leonardo A. [Departamento de Fisica-IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC67 (1900) La Plata (Argentina); Renteria, Mario [Departamento de Fisica-IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC67 (1900) La Plata (Argentina); Petrilli, Helena M. [Instituto de Fisica-DFMT, Universidade de Sao Paulo, C.P. 66318, 05315-970 Sao Paulo, SP (Brazil)]. E-mail: hmpetril@macbeth.if.usp.br

2007-02-01

We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the projector augmented wave method to study the electric-field gradient (EFG) at both Sn and O sites in the prototype cases SnO and SnO{sub 2}. The term ab initio is used in the standard context of the also called first principles methods in the framework of the Density Functional Theory. As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale, we discuss the 'state of the art' on theoretical EFG calculations and make a brief critical review on the subject, calling attention to some fundamental theoretical aspects.

Theoretical study of a melting curve for tin

International Nuclear Information System (INIS)

Feng, Xi; Ling-Cang, Cai

2009-01-01

The melting curve of Sn has been calculated using the dislocation-mediated melting model with the 'zone-linking method'. The results are in good agreement with the experimental data. According to our calculation, the melting temperature of γ-Sn at zero pressure is about 436 K obtained by the extrapolation of the method from the triple point of Sn. The results show that this calculation method is better than other theoretical methods for predicting the melting curve of polymorphic material Sn. (condensed matter: structure, thermal and mechanical properties)

Tesla Coil Theoretical Model and its Experimental Verification

Directory of Open Access Journals (Sweden)

Voitkans Janis

2014-12-01

Full Text Available In this paper a theoretical model of Tesla coil operation is proposed. Tesla coil is described as a long line with distributed parameters in a single-wire form, where the line voltage is measured across electrically neutral space. By applying the principle of equivalence of single-wire and two-wire schemes an equivalent two-wire scheme can be found for a single-wire scheme and the already known long line theory can be applied to the Tesla coil. A new method of multiple reflections is developed to characterize a signal in a long line. Formulas for calculation of voltage in Tesla coil by coordinate and calculation of resonance frequencies are proposed. The theoretical calculations are verified experimentally. Resonance frequencies of Tesla coil are measured and voltage standing wave characteristics are obtained for different output capacities in the single-wire mode. Wave resistance and phase coefficient of Tesla coil is obtained. Experimental measurements show good compliance with the proposed theory. The formulas obtained in this paper are also usable for a regular two-wire long line with distributed parameters.

Handbook of theoretical atomic physics data for photon absorption, electron scattering, and vacancies decay

CERN Document Server

Amusia, Miron Ya; Yarzhemsky, Victor

2012-01-01

The aim of this book is to present highly accurate and extensive theoretical Atomic data and to give a survey of selected calculational methods for atomic physics, used to obtain these data. The book presents the results of calculations of cross sections and probabilities of a broad variety of atomic processes with participation of photons and electrons, namely on photoabsorption, electron scattering and accompanying effects. Included are data for photoabsorption and electron scattering cross-sections and probabilities of vacancy decay formed for a large number of atoms and ions. Attention is also given to photoionization and vacancy decay in endohedrals and to positron-atom scattering. The book is richly illustrated. The methods used are one-electron Hartree-Fock and the technique of Feynman diagrams that permits to include many-electron correlations. This is done in the frames of the Random Phase approximation with exchange and the many-body perturbation theory. Newly obtained and previously collected atomi...

A field theoretic model for static friction

OpenAIRE

Mahyaeh, I.; Rouhani, S.

2013-01-01

We present a field theoretic model for friction, where the friction coefficient between two surfaces may be calculated based on elastic properties of the surfaces. We assume that the geometry of contact surface is not unusual. We verify Amonton's laws to hold that friction force is proportional to the normal load.This model gives the opportunity to calculate the static coefficient of friction for a few cases, and show that it is in agreement with observed values. Furthermore we show that the ...

Is the rotation of the femural head a potential initiation for cutting out? A theoretical and experimental approach

LENUS (Irish Health Repository)

Lenich, Andreas

2011-04-22

Abstract Background Since cut-out still remains one of the major clinical challenges in the field of osteoporotic proximal femur fractures, remarkable developments have been made in improving treatment concepts. However, the mechanics of these complications have not been fully understood. We hypothesize using the experimental data and a theoretical model that a previous rotation of the femoral head due to de-central implant positioning can initiate a cut-out. Methods In this investigation we analysed our experimental data using two common screws (DHS\\/Gamma 3) and helical blades (PFN A\\/TFN) for the fixation of femur fractures in a simple theoretical model applying typical gait pattern on de-central positioned implants. In previous tests during a forced implant rotation by a biomechanical testing machine in a human femoral head the two screws showed failure symptoms (2-6Nm) at the same magnitude as torques acting in the hip during daily activities with de-central implant positioning, while the helical blades showed a better stability (10-20Nm). To calculate the torque of the head around the implant only the force and the leverarm is needed (N [Nm] = F [N] * × [m]). The force F is a product of the mass M [kg] multiplied by the acceleration g [m\\/s2]. The leverarm is the distance between the center of the head of femur and the implant center on a horizontal line. Results Using 50% of 75 kg body weight a torque of 0.37Nm for the 1 mm decentralized position and 1.1Nm for the 3 mm decentralized position of the implant was calculated. At 250% BW, appropriate to a normal step, torques of 1.8Nm (1 mm) and 5.5Nm (3 mm) have been calculated. Comparing of the experimental and theoretical results shows that both screws fail in the same magnitude as torques occur in a more than 3 mm de-central positioned implant. Conclusion We conclude the center-center position in the head of femur of any kind of lag screw or blade is to be achieved to minimize rotation of the femoral head

Is the rotation of the femoral head a potential initiation for cutting out? A theoretical and experimental approach.

Science.gov (United States)

Lenich, Andreas; Bachmeier, Samuel; Prantl, Lukas; Nerlich, Michael; Hammer, Jochen; Mayr, Edgar; Al-Munajjed, Amir Andreas; Füchtmeier, Bernd

2011-04-22

Since cut-out still remains one of the major clinical challenges in the field of osteoporotic proximal femur fractures, remarkable developments have been made in improving treatment concepts. However, the mechanics of these complications have not been fully understood.We hypothesize using the experimental data and a theoretical model that a previous rotation of the femoral head due to de-central implant positioning can initiate a cut-out. In this investigation we analysed our experimental data using two common screws (DHS/Gamma 3) and helical blades (PFN A/TFN) for the fixation of femur fractures in a simple theoretical model applying typical gait pattern on de-central positioned implants. In previous tests during a forced implant rotation by a biomechanical testing machine in a human femoral head the two screws showed failure symptoms (2-6Nm) at the same magnitude as torques acting in the hip during daily activities with de-central implant positioning, while the helical blades showed a better stability (10-20Nm).To calculate the torque of the head around the implant only the force and the leverarm is needed (N [Nm] = F [N] * × [m]). The force F is a product of the mass M [kg] multiplied by the acceleration g [m/s2]. The leverarm is the distance between the center of the head of femur and the implant center on a horizontal line. Using 50% of 75 kg body weight a torque of 0.37Nm for the 1 mm decentralized position and 1.1Nm for the 3 mm decentralized position of the implant was calculated. At 250% BW, appropriate to a normal step, torques of 1.8Nm (1 mm) and 5.5Nm (3 mm) have been calculated.Comparing of the experimental and theoretical results shows that both screws fail in the same magnitude as torques occur in a more than 3 mm de-central positioned implant. We conclude the center-center position in the head of femur of any kind of lag screw or blade is to be achieved to minimize rotation of the femoral head and to prevent further mechanical complications.

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.

Nanoscale thermal transport: Theoretical method and application

Science.gov (United States)

Zeng, Yu-Jia; Liu, Yue-Yang; Zhou, Wu-Xing; Chen, Ke-Qiu

2018-03-01

With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very important issue. In addition, the heat generated by the electronic devices mostly diffuses to the air in the form of waste heat, which makes the thermoelectric energy conversion also an important issue for nowadays. In recent years, the thermal transport properties in nanoscale systems have attracted increasing attention in both experiments and theoretical calculations. In this review, we will discuss various theoretical simulation methods for investigating thermal transport properties and take a glance at several interesting thermal transport phenomena in nanoscale systems. Our emphasizes will lie on the advantage and limitation of calculational method, and the application of nanoscale thermal transport and thermoelectric property. Project supported by the Nation Key Research and Development Program of China (Grant No. 2017YFB0701602) and the National Natural Science Foundation of China (Grant No. 11674092).

Use of spatial symmetry in atomic--integral calculations: an efficient permutational approach

International Nuclear Information System (INIS)

Rouzo, H.L.

1979-01-01

The minimal number of independent nonzero atomic integrals that occur over arbitrarily oriented basis orbitals of the form R(r).Y/sub lm/(Ω) is theoretically derived. The corresponding method can be easily applied to any point group, including the molecular continuous groups C/sub infinity v/ and D/sub infinity h/. On the basis of this (theoretical) lower bound, the efficiency of the permutational approach in generating sets of independent integrals is discussed. It is proved that lobe orbitals are always more efficient than the familiar Cartesian Gaussians, in the sense that GLOS provide the shortest integral lists. Moreover, it appears that the new axial GLOS often lead to a number of integrals, which is the theoretical lower bound previously defined. With AGLOS, the numbers of two-electron integrals to be computed, stored, and processed are divided by factors 2.9 (NH 3 ), 4.2 (C 5 H 5 ), and 3.6 (C 6 H 6 ) with reference to the corresponding CGTOS calculations. Remembering that in the permutational approach, atomic integrals are directly computed without any four-indice transformation, it appears that its utilization in connection with AGLOS provides one of the most powerful tools for treating symmetrical species. 34 references

Theoretical predictions for vehicular headways and their clusters

Science.gov (United States)

Krbálek, Milan

2013-11-01

This paper presents a derivation of analytical predictions for steady-state distributions of netto time gaps among clusters of vehicles moving inside a traffic stream. Using the thermodynamic socio-physical traffic model with short-ranged repulsion between particles (originally introduced in Krbálek and Helbing 2004 Physica A 333 370) we first derive the time-clearance distribution in the model and confront it with relation to the theoretical criteria for the acceptability of analytical clearance distributions. Consecutively, the approximating statistical distributions for the so-called time multi-clearances are calculated by means of the theory of functional convolutions. Moreover, all the theoretical surmises used during the above-mentioned calculations are evaluated by the statistical analysis of traffic data. The mathematical predictions acquired in this paper are thoroughly compared with relevant empirical quantities and discussed in the context of traffic theory.

High-throughput theoretical design of lithium battery materials

International Nuclear Information System (INIS)

Ling Shi-Gang; Gao Jian; Xiao Rui-Juan; Chen Li-Quan

2016-01-01

The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is reviewed, including high-capacity cathodes, low-strain cathodes, anodes, solid state electrolytes, and electrolyte additives. With the development of efficient theoretical methods and inexpensive computers, high-throughput theoretical calculations have played an increasingly important role in the discovery of new materials. With the help of automatic simulation flow, many types of materials can be screened, optimized and designed from a structural database according to specific search criteria. In advanced cell technology, new materials for next generation lithium batteries are of great significance to achieve performance, and some representative criteria are: higher energy density, better safety, and faster charge/discharge speed. (topical review)

Condensed, solution and gas phase behaviour of mono- and dinuclear 2,6-diacetylpyridine (dap) hydrazone copper complexes probed by X-ray, mass spectrometry and theoretical calculations.

Science.gov (United States)

Neto, Brenno A D; Viana, Barbara F L; Rodrigues, Thyago S; Lalli, Priscila M; Eberlin, Marcos N; da Silva, Wender A; de Oliveira, Heibbe C B; Gatto, Claudia C

2013-08-28

We describe the synthesis of novel mononuclear and dinuclear copper complexes and an investigation of their behaviour in solution using mass spectrometry (ESI-MS and ESI-MS/MS) and in the solid state using X-ray crystallography. The complexes were synthesized from two widely used diacetylpryridine (dap) ligands, i.e. 2,6-diacetylpyridinebis(benzoic acid hydrazone) and 2,6-diacetylpyridinebis(2-aminobenzoic acid hydrazone). Theoretical calculations (DFT) were used to predict the complex geometries of these new structures, their equilibrium in solution and energies associated with the transformations.

Devil in the Details: A Critical Review of "Theoretical Loss".

Science.gov (United States)

Tom, Matthew A; Shaffer, Howard J

2016-09-01

In their review of Internet gambling studies, Auer and Griffiths (J Gambl Stud 30(4), 879-887, 2014) question the validity of using bet size as an indicator of gambling intensity. Instead, in that review and in a response (Auer and Griffiths, J Gambl Stud 31(3), 921-931, 2015) to a previous comment (Braverman et al., J Gambl Stud 31(2), 359-366, 2015), Auer and Griffiths suggested using "theoretical loss" as a preferable measure of gambling intensity. This comment extends and advances the discussion about measures of gambling intensity. In this paper, we describe previously identified problems that Auer and Griffiths need to address to sustain theoretical loss as a viable measure of gambling intensity and add details to the discussion that demonstrate difficulties associated with the use of theoretical loss with certain gambling games.

Calculated isotropic Raman spectra from interacting H2-rare-gas pairs

International Nuclear Information System (INIS)

Gustafsson, M; Głaz, W; Bancewicz, T; Godet, J-L; Maroulis, G; Haskapoulos, A

2014-01-01

We report on a theoretical study of the H 2 -He and H 2 -Ar pair trace-polarizability and the corresponding isotropic Raman spectra. The conventional quantum mechanical approach for calculations of interaction-induced spectra, which is based on an isotropic interaction potential, is employed. This is compared with a close-coupling approach, which allows for inclusion of the full, anisotropic potential. It is established that the anisotropy of the potential plays a minor role for these spectra. The computed isotropic collision-induced Raman intensity, which is due to dissimilar pairs in H 2 -He and H 2 -Ar gas mixtures, is comparable to the intensities due to similar pairs (H 2 -H 2 , He-He, and Ar-Ar), which have been studied previously

Tesla coil theoretical model and experimental verification

OpenAIRE

Voitkans, Janis; Voitkans, Arnis

2014-01-01

Abstract – In this paper a theoretical model of a Tesla coil operation is proposed. Tesla coil is described as a long line with distributed parameters in a single-wired format, where the line voltage is measured against electrically neutral space. It is shown that equivalent two-wired scheme can be found for a single-wired scheme and already known long line theory can be applied to a Tesla coil. Formulas for calculation of voltage in a Tesla coil by coordinate and calculation of resonance fre...

Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl.

Science.gov (United States)

Wang, Li; Liu, Jing-Yao; Li, Ze-Sheng; Sun, Chia-Chung

2005-01-30

The mechanisms of the SH (SD) radicals with Cl2 (R1), Br2 (R2), and BrCl (R3) are investigated theoretically, and the rate constants are calculated using a dual-level direct dynamics method. The optimized geometries and frequencies of the stationary points are calculated at the MP2/6-311G(d,p) and MPW1K/6-311G(d,p) levels. Higher-level energies are obtained at the approximate QCISD(T)/6-311++G(3df, 2pd) level using the MP2 geometries as well as by the multicoefficient correlation method based on QCISD (MC-QCISD) using the MPW1K geometries. Complexes with energies less than those of the reactants or products are located at the entrance or the exit channels of these reactions, which indicate that the reactions may proceed via an indirect mechanism. The enthalpies of formation for the species XSH/XSD (X = Cl and Br) are evaluated using hydrogenation working reactions method. By canonical variational transition-state theory (CVT), the rate constants of SH and SD radicals with Cl2, Br2, and BrCl are calculated over a wide temperature range of 200-2000 K at the a-QCISD(T)/6-311++G(3df, 2pd)//MP2/6-311G(d, p) level. Good agreement between the calculated and experimental rate constants is obtained in the measured temperature range. Our calculations show that for SH (SD) + BrCl reaction bromine abstraction (R3a or R3a') leading to the formation of BrSH (BrSD) + Cl in a barrierless process dominants the reaction with the branching ratios for channels 3a and 3a' of 99% at 298 K, which is quite different from the experimental result of k3a'/k3' = 54 +/- 10%. Negative activation energies are found at the higher level for the SH + Br2 and SH + BrCl (Br-abstraction) reactions; as a result, the rate constants show a slightly negative temperature dependence, which is consistent with the determination in the literature. The kinetic isotope effects for the three reactions are "inverse". The values of kH/kD are 0.88, 0.91, and 0.69 at room temperature, respectively, and they increase

Non-perturbative background field calculations

International Nuclear Information System (INIS)

Stephens, C.R.; Department of Physics, University of Utah, Salt Lake City, Utah 84112)

1988-01-01

New methods are developed for calculating one loop functional determinants in quantum field theory. Instead of relying on a calculation of all the eigenvalues of the small fluctuation equation, these techniques exploit the ability of the proper time formalism to reformulate an infinite dimensional field theoretic problem into a finite dimensional covariant quantum mechanical analog, thereby allowing powerful tools such as the method of Jacobi fields to be used advantageously in a field theory setting. More generally the methods developed herein should be extremely valuable when calculating quantum processes in non-constant background fields, offering a utilitarian alternative to the two standard methods of calculation: perturbation theory in the background field or taking the background field into account exactly. The formalism developed also allows for the approximate calculation of covariances of partial differential equations from a knowledge of the solutions of a homogeneous ordinary differential equation. copyright 1988 Academic Press, Inc

Theoretical Provision of Tax Transformation

Directory of Open Access Journals (Sweden)

Feofanova Iryna V.

2016-05-01

Full Text Available The article is aimed at defining the questions, giving answers to which is necessary for scientific substantiation of the tax transformation in Ukraine. The article analyzes the structural-logical relationships of the theories, providing substantiation of tax systems and transformation of them. Various views on the level of both the tax burden and the distribution of the tax burden between big and small business have been systematized. The issues that require theoretical substantiation when choosing a model of tax system have been identified. It is determined that shares of both indirect and direct taxes and their rates can be substantiated by calculations on the basis of statistical data. The results of the presented research can be used to develop the algorithm for theoretical substantiation of tax transformation

Friction and wear calculation methods

CERN Document Server

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

Experimental and theoretical electron-scattering cross-section data for dichloromethane

Science.gov (United States)

Krupa, K.; Lange, E.; Blanco, F.; Barbosa, A. S.; Pastega, D. F.; Sanchez, S. d'A.; Bettega, M. H. F.; García, G.; Limão-Vieira, P.; Ferreira da Silva, F.

2018-04-01

We report on a combination of experimental and theoretical investigations into the elastic differential cross sections (DCSs) and integral cross sections for electron interactions with dichloromethane, C H2C l2 , in the incident electron energy over the 7.0-30 eV range. Elastic electron-scattering cross-section calculations have been performed within the framework of the Schwinger multichannel method implemented with pseudopotentials (SMCPP), and the independent-atom model with screening-corrected additivity rule including interference-effects correction (IAM-SCAR+I). The present elastic DCSs have been found to agree reasonably well with the results of IAM-SCAR+I calculations above 20 eV and also with the SMC calculations below 30 eV. Although some discrepancies were found for 7 eV, the agreement between the two theoretical methodologies is remarkable as the electron-impact energy increases. Calculated elastic DCSs are also reported up to 10000 eV for scattering angles from 0° to 180° together with total cross section within the IAM-SCAR+I framework.

The heat of formation of the acetyl cation: a theoretical evaluation

Science.gov (United States)

Smith, Brian J.; Radom, Leo

1990-12-01

Ab initio molecular orbital calculations have been used to obtain the heat of formation of the acetyl cation. In one set of calculations, the reverse activation barrier for the production of acetyl cation from acetaldehyde has been shown to be significantly different zero and the value obtained (9.8 kJ mol-1 at 298 K) has been used to correct the [Delta]Hof298 (CH3CO+) value derived from appearance energy measurements. In a second set of calculations, [Delta]H°f298 (CH3CO+) has been obtained from the calculated heats of a number of reactions involving the acetyl cation together with experimental heats of formation for the species involved. The best theoretical estimate for [Delta]H°f298 (CH3CO+), obtained as a mean of results from the two approaches, is 658 kJ mol-1. The best theoretical estimate for [Delta]H°f0(CH3CO+), obtained in a similar manner, is 665 kJ mol-1.

Development of hybrid core calculation system using 2-D full-core heterogeneous transport calculation and 3-D advanced nodal calculation

International Nuclear Information System (INIS)

Sugimura, Naoki; Mori, Masaaki; Hijiya, Masayuki; Ushio, Tadashi; Arakawa, Yasushi

2004-01-01

This paper presents the Hybrid Core Calculation System which is a very rigorous but a practical calculation system applicable to best estimate core design calculations taking advantage of the recent remarkable progress of computers. The basic idea of this system is to generate the correction factors for assembly homogenized cross sections, discontinuity factors, etc. by comparing the CASMO-4 and SIMULATE-3 2-D core calculation results under the consistent calculation condition and then apply them for SIMULATE-3 3-D calculation. The CASMO-4 2-D heterogeneous core calculation is performed for each depletion step with the core conditions previously determined by ordinary SIMULATE-3 core calculation to avoid time consuming iterative calculations searching for the critical boron concentrations while treating the thermal hydraulic feedback. The final SIMULATE-3 3-D calculation using the correction factors is performed with iterative calculations searching for the critical boron concentrations while treating the thermal hydraulic feedback. (author)

Calculation of drop course of control rod assembly in PWR

International Nuclear Information System (INIS)

Zhou Xiaojia; Mao Fei; Min Peng; Lin Shaoxuan

2013-01-01

The validation of control rod drop performance is an important part of safety analysis of nuclear power plant. Development of computer code for calculating control rod drop course will be useful for validating and improving the design of control rod drive line. Based on structural features of the drive line, the driving force on moving assembly was analyzed and decomposed, the transient value of each component of the driving force was calculated by choosing either theoretical method or numerical method, and the simulation code for calculating rod cluster control assembly (RCCA) drop course by time step increase was achieved. The analysis results of control rod assembly drop course calculated by theoretical model and numerical method were validated by comparing with RCCA drop test data of Qinshan Phase Ⅱ 600 MW PWR. It is shown that the developed RCCA drop course calculation code is suitable for RCCA in PWR and can correctly simulate the drop course and the stress of RCCA. (authors)

Precise measurements and theoretical calculations of He-like ion resonance line satellites radiated from Be-, B-, C-, N-, O-, and F-like ions

International Nuclear Information System (INIS)

Faenov, A.Ya.; Pikuz, S.A.; Shlyaptseva, A.S.

1994-01-01

Spectra with spectral resolution λ/Δλ∼ =3000-7000 in the vicinity of the He-like ion resonance lines Mg, Al, Si, P, S were obtained in CO 2 laser-produced plasma. The wavelengths of these satellites were measured and compared with numerical calculations. Identification of lines or a group of overlapping lines was performed. Twenty-two transitions of dielectronic satellites for Be-like ions, 41 transitions for B-like, 40 transitions for C-like, 22 transitions for N-like, 12 transitions for O-like ions and 2 transitions for F-like ions were identified. The average between theoretical and experimental wavelengths was ±(0.0005-0.001) A, but in some cases it was ±(0.002-0.003) A. (orig.)

Precise measurements and theoretical calculations of He-like ion resonance line satellites radiated from Be-, B-, C-, N-, O-, and F-like ions

Energy Technology Data Exchange (ETDEWEB)

Faenov, A.Ya. [MISDC, NPO `VNIIFTRI`, Mendeleevo (Russian Federation); Pikuz, S.A. [P.N. Lebedev Physical Inst., Russian Academy of Sciences, Moscow (Russian Federation); Shlyaptseva, A.S. [Inst. of Technical Glasses, Moscow (Russian Federation)

1994-01-01

Spectra with spectral resolution {lambda}/{Delta}{lambda}{approx} =3000-7000 in the vicinity of the He-like ion resonance lines Mg, Al, Si, P, S were obtained in CO{sub 2} laser-produced plasma. The wavelengths of these satellites were measured and compared with numerical calculations. Identification of lines or a group of overlapping lines was performed. Twenty-two transitions of dielectronic satellites for Be-like ions, 41 transitions for B-like, 40 transitions for C-like, 22 transitions for N-like, 12 transitions for O-like ions and 2 transitions for F-like ions were identified. The average between theoretical and experimental wavelengths was {+-}(0.0005-0.001) A, but in some cases it was {+-}(0.002-0.003) A. (orig.).

Theoretical study of the lowest-lying electronic states of Aluminium monoiodide

International Nuclear Information System (INIS)

Taher, F.; Kabbani, A.; Ani-El Houte, W.

2004-01-01

Full text.The spectroscopic study of Aluminium monohalides, especially the Aluminium monoiodide, is important for monitoring such species in high temperature fast-flow reactors. Theoretical calculations of AlI are not available, whereas several studies have been done for the other aluminium monohalides. In this work, CAS-SCF/MRCI calculations are performed for the lowest-lying electronic states of AlI in a range of internuclear distance between 2.30 A and 2.80 A. Ab-initio calculations have been effectuated by using the computational chemistry program Molpro. The basis set used in this study for aluminium atom is that used by Langhoff for aluminium monohalides, of contractions using atomic natural orbitals and a pseudopotential is used for iode. Accurate theoretical spectroscopic constants and potential curves are obtained for the ground state X 1 Σ + and the first excited states a 3 Π and A 1 Π. The calculated values of Te, ωe, ωexe and re of these states are compatible with the experimental results. An ordering of states is represented for the lowest five predicted singlet and lowest five predicted triplet states. These results provide a big support to determine the analogy in the ordering of the electronic states in AlF, AlBr and AlI respectively at lower energies. These theoretical results identify a set of electronic singlet and triplet states unobserved experimentally

Deviations between experimental and theoretical results in Ar (e, 3e) double ionization

International Nuclear Information System (INIS)

Jia, C C; Lahmam-Bennani, A; Cappello, C Dal; Duguet, A; Avaldi, L

2003-01-01

The coplanar (e, 3e) relative cross sections for double ionization of argon have been measured at an electron impact energy of E 0 = 561.4 eV and under equal energy sharing among the two 'ejected' electrons, E b = E c = 9 eV. The scattering angle is fixed to θ a = 1.5 degrees, corresponding to a momentum transfer K=0.4 au to the target. The experimental results have been compared with calculations in the first Born approximation, which include only first-order processes in the target-projectile interaction. The comparison shows severe deviations between the experimental and theoretical results. These deviations are much larger than the ones previously observed in helium under comparable kinematics. To fill this gap between theory and experiment, a decisive improvement in the theory is needed. This can be achieved by improving the first-order calculations and by including higher-order processes such as the two-step mechanism, or even new mechanisms, for instance the simultaneous ejection of the pair of target electrons. (letter to the editor)

MCNP calculation for calibration curve of X-ray fluorescence analysis

International Nuclear Information System (INIS)

Tan Chunming; Wu Zhifang; Guo Xiaojing; Xing Guilai; Wang Zhentao

2011-01-01

Due to the compositional variation of the sample, linear relationship between the element concentration and fluorescent intensity will not be well maintained in most X-ray fluorescence analysis. To overcome this, we use MCNP program to simulate fluorescent intensity of Fe (0∼100% concentration range) within binary mixture of Cr and O which represent typical strong absorption and weak absorption conditions respectively. The theoretic calculation shows that the relationship can be described as a curve determined by parameter p and value of p can be obtained with given absorption coefficient of substrate elements and element under detection. MCNP simulation results are consistent with theoretic calculation. Our research reveals that MCNP program can calculate the Calibration Curve of X-ray fluorescence very well. (authors)

Correlations among experimental and theoretical NMR data to determine the absolute stereochemistry of darcyribeirine, a pentacyclic indole alkaloid isolated from Rauvolfia grandiflora

Science.gov (United States)

Cancelieri, Náuvia Maria; Ferreira, Thiago Resende; Vieira, Ivo José Curcino; Braz-Filho, Raimundo; Piló-Veloso, Dorila; Alcântara, Antônio Flávio de Carvalho

2015-10-01

Darcyribeirine (1) is a pentacyclic indole alkaloid isolated from Rauvolfia grandiflora. Stereochemistry of 1 was previously proposed based on 1D (coupling constant data) and 2D (NOESY correlations) NMR techniques, having been established a configuration 3R, 15S, and 20R (isomer 1a). Stereoisomers of 1 (i.e., 1a-1h) can be grouped into four sets of enantiomers. Carbon chemical shifts and hydrogen coupling constants were calculated using BLYP/6-31G* theory level for the eight isomers of 1. Calculated NMR data of 1a-1h were correlated with the corresponding experimental data of 1. The best correlations between theoretical and experimental carbon chemical shift data were obtained for the set of enantiomers 1e/1f to structures in the gaseous phase and considering solvent effects (using PCM and explicit models). Similar results were obtained when the same procedure was performed to correlations between theoretical and experimental coupling constant data. Finally, optical rotation calculations indicate 1e as its absolute stereochemistry. Orbital population analysis indicates that the hydrogen bonding between N-H of 1e and DMSO is due to contributions of its frontier unoccupied molecular orbitals, mainly LUMO+1, LUMO+2, and LUMO+3.

Tautomers and Acid Dissociation Constants of 6-Selenoguanine from Density Functional Theoretical Calculations

International Nuclear Information System (INIS)

Kim, Yong Seong; Jang, Yun Hee; Cho, Hyun; Hwang, Sun Gu

2010-01-01

The relative stabilities of the tautomers of SeG were calculated. In the aqueous phase, amino-seleno form was the major tautomer of neutral SeG with a minor contribution from the other amino-seleno form. The presence of the selenolic form was negligible from the calculations. The microscopic and macroscopic pKa values in the aqueous phase were calculated from this scheme. The calculated pKa value was in good agreement with the experimental data. These results demonstrated that this method could predict and explain the acid-base properties of SeG and could be used to understand the behavior of the species. A number of analogues of nucleic acid bases have been the target of extensive studies because of their importance in many biological studies. The oxygen of both purine and pyrimidine bases is substituted with sulfur or selenium to produce an important class of analogues. 6-Selenoguanine (SeG) has a significant activity against L5178Y lymphoma cells. However, the detailed mechanism of the antiplastic action is not known yet. Information on the acid dissociation constants and the tautomerism of the molecules is required to provide a molecular level understanding of biological processes. Proton-transfer in the nucleic acid pairs and the presence of the tautomeric equilibrium play an important role in the mispair formation during the DNA replication

Fear of cancer recurrence: a theoretical review and novel cognitive processing formulation

NARCIS (Netherlands)

Fardell, J.E.; Thewes, B.; Turner, J.; Gilchrist, J.; Sharpe, L.; Smith, A.; Girgis, A.; Butow, P.

2016-01-01

PURPOSE: Fear of cancer recurrence (FCR) is prevalent among survivors. However, a comprehensive and universally accepted theoretical framework of FCR to guide intervention is lacking. This paper reviews theoretical frameworks previously used to explain FCR and describes the formulation of a novel

Theoretical calculations of oxygen relaxation in YBa2Cu3O6+x ceramics

Science.gov (United States)

Mi, Y.; Schaller, R.; Sathish, S.; Benoit, W.

1991-12-01

A two-dimensional theoretical model of stress-induced point-defect relaxation in a layered structure is presented, with a detailed discussion of the special case of YBa2Cu3O6+x. The experimental results of oxygen relaxation in YBa2Cu3O6+x can be explained qualitatively by this model.

Theoretical and experimental study of resonant inelastic X-ray scattering for NiO

International Nuclear Information System (INIS)

Kotani, A.; Matsubara, M.; Uozumi, T.; Ghiringhelli, G.; Fracassi, F.; Dallera, C.; Tagliaferri, A.; Brookes, N.B.; Braicovich, L.

2006-01-01

Resonant inelastic X-ray scattering (RIXS) spectra for Ni 2p to 3d excitation and 3d to 2p de-excitation of NiO are studied both theoretically and experimentally. Theoretical calculations with a single impurity Anderson model (SIAM) describe the charge transfer (CT) and d-d excitations in RIXS, and detailed study is made for the CT energy. High resolution RIXS measurements reveal the precise d-d excitation structure and its polarization dependence, and they are well reproduced by the SIAM calculation

Theoretical study of nuclear physics with strangeness at Nankai University

International Nuclear Information System (INIS)

Ning Pingzhi

2007-01-01

Theoretical study of nuclear physics with strangeness from the nuclear physics group at Nankai university is briefly introduced. Theoretical calculations on hyperon mean free paths in nuclear medium have been done. The other 4 topics in the area of strangeness nuclear physics are the effect of different baryon impurities in nucleus, the heavy flavored baryon hypernuclei, the eta-mesons in nuclear matter and the properties of kaonic nuclei. (authors)

The structure, vibrational spectra and nonlinear optical properties of the L-lysine × tartaric acid complex—Theoretical studies

Science.gov (United States)

Drozd, M.; Marchewka, M. K.

2006-05-01

The room temperature X-ray studies of L-lysine × tartaric acid complex are not unambiguous. The disorder of three atoms of carbon in L-lysine molecule is observed. These X-ray studies are ambiguous. The theoretical geometry study performed by DFT methods explain the most doubts which are connected with crystallographic measurements. The theoretical vibrational frequencies and potential energy distribution (PED) of L-lysine × tartaric acid were calculated by B3LYP method. The calculated frequencies were compared with experimental measured IR spectra. The complete assignment of the bands has been made on the basis of the calculated PED. The restricted Hartee-Fock (RHF) methods were used for calculation of the hyperpolarizability for investigated compound. The theoretical results are compared with experimental value of β.

Cubic scaling GW: Towards fast quasiparticle calculations

Czech Academy of Sciences Publication Activity Database

Liu, P.; Kaltak, M.; Klimeš, Jiří; Kresse, G.

2016-01-01

Roč. 94, č. 16 (2016), s. 165109 ISSN 2469-9950 Institutional support: RVO:61388955 Keywords : MEAN-FIELD THEORY * ELECTRONIC-STRUCTURE CALCULATIONS * AUGMENTED- WAVE METHOD Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.836, year: 2016

Breaking the theoretical scaling limit for predicting quasiparticle energies: the stochastic GW approach.

Science.gov (United States)

Neuhauser, Daniel; Gao, Yi; Arntsen, Christopher; Karshenas, Cyrus; Rabani, Eran; Baer, Roi

2014-08-15

We develop a formalism to calculate the quasiparticle energy within the GW many-body perturbation correction to the density functional theory. The occupied and virtual orbitals of the Kohn-Sham Hamiltonian are replaced by stochastic orbitals used to evaluate the Green function G, the polarization potential W, and, thereby, the GW self-energy. The stochastic GW (sGW) formalism relies on novel theoretical concepts such as stochastic time-dependent Hartree propagation, stochastic matrix compression, and spatial or temporal stochastic decoupling techniques. Beyond the theoretical interest, the formalism enables linear scaling GW calculations breaking the theoretical scaling limit for GW as well as circumventing the need for energy cutoff approximations. We illustrate the method for silicon nanocrystals of varying sizes with N_{e}>3000 electrons.

Theoretical solid state physics

CERN Document Server

Haug, Albert

2013-01-01

Theoretical Solid State Physics, Volume 1 focuses on the study of solid state physics. The volume first takes a look at the basic concepts and structures of solid state physics, including potential energies of solids, concept and classification of solids, and crystal structure. The book then explains single-electron approximation wherein the methods for calculating energy bands; electron in the field of crystal atoms; laws of motion of the electrons in solids; and electron statistics are discussed. The text describes general forms of solutions and relationships, including collective electron i

Studies of the electron density in the highest occupied molecular orbitals of PH 3, PF 3 and P(CH 3) 3 by electron momentum spectroscopy and Hartree-Fock, MRSD-CI and DFT calculations

Science.gov (United States)

Rolke, J.; Brion, C. E.

1996-06-01

The spherically averaged momentum profiles for the highest occupied molecular orbitals of PF 3 and P(CH 3) 3 have been obtained by electron momentum spectroscopy. The measurements provide a stringent test of basis set effects and the quality of ab-initio methods in the description of these larger molecular systems. As in previous work on the methyl-substituted amines, intuitive arguments fail to predict the correct amount of s- and p-type contributions to the momentum profile while delocalized molecular orbital concepts provide a more adequate description of the HOMOs. The experimental momentum profiles have been compared with theoretical momentum profiles calculated at the level of the target Hartree-Fock approximation with a range of basis sets. New Hartree-Fock calculations are also presented for the HOMO of PH 3 and compared to previously published experimental and theoretical momentum profiles. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation using density functional theory with the local density approximation and also with gradient corrected (non-local) exchange correlation potentials. In addition, total energies and dipole moments have been calculated for all three molecules by the various theoretical methods and compared to experimental values. Calculated 'density difference maps' show the regions where the HOMO momentum and position electron densities of PF 3 and P(CH 3) 3 change relative to the corresponding HOMO density of PH 3. The results suggest that methyl groups have an electron-attracting effect (relative to H) on the HOMO charge density in trimethyl phosphines. These conclusions are supported by a consideration of dipole moments and the 31P NMR chemical shifts for PH 3, PF 3 and P(CH 3) 3.

Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

International Nuclear Information System (INIS)

Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III

1984-01-01

The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended

Theoretical storage capacity for solar air pretreatment liquid collector/regenerator

Energy Technology Data Exchange (ETDEWEB)

Peng, Donggen; Zhang, Xiaosong; Yin, Yonggao [School of Energy and Environment, Southeast University, Nanjing 210096 (China)

2008-08-15

A new liquid regeneration equipment - solar air pretreatment collector/regenerator for liquid desiccant cooling system is put forward in this paper, which is preferable to solution regeneration in hot and moist climate in South China. The equipment can achieve liquid regeneration in lower temperature. When the solution and the air are in ''match'' state in collector/regenerator, a match air to salt mass ratio ASMR* is found by theoretical study in which there is the largest theoretical storage capacity SC{sub max}. At T{sub r} = 60{sup o}C and X{sub in} 2.33 kg/kg, theoretical calculation discovers when Y{sub in} drops from 29 to 14 g/kg, the SC{sub max} increase 50% compared with ASMR{sup *} being around 26-27. After two new concepts of the effective solution proportion (EPS) and the effective storage capacity (ESC) are defined, it is found by theoretical calculation that when ESP drops from 100% to 67%, ESC raises lowly, not drops and liquid outlet concentration C{sub str.sol} increases from 40% to 49% in which its increment totals to 90%. All these data explain fully that air pretreatment liquid regeneration equipment enables to improve the performance of liquid desiccant cooling system. (author)

Theoretical and computational analyses of LNG evaporator

Science.gov (United States)

Chidambaram, Palani Kumar; Jo, Yang Myung; Kim, Heuy Dong

2017-04-01

Theoretical and numerical analysis on the fluid flow and heat transfer inside a LNG evaporator is conducted in this work. Methane is used instead of LNG as the operating fluid. This is because; methane constitutes over 80% of natural gas. The analytical calculations are performed using simple mass and energy balance equations. The analytical calculations are made to assess the pressure and temperature variations in the steam tube. Multiphase numerical simulations are performed by solving the governing equations (basic flow equations of continuity, momentum and energy equations) in a portion of the evaporator domain consisting of a single steam pipe. The flow equations are solved along with equations of species transport. Multiphase modeling is incorporated using VOF method. Liquid methane is the primary phase. It vaporizes into the secondary phase gaseous methane. Steam is another secondary phase which flows through the heating coils. Turbulence is modeled by a two equation turbulence model. Both the theoretical and numerical predictions are seen to match well with each other. Further parametric studies are planned based on the current research.

A theoretical study of blue phosphorene nanoribbons based on first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Xie, Jiafeng; Si, M. S., E-mail: sims@lzu.edu.cn; Yang, D. Z.; Zhang, Z. Y.; Xue, D. S. [Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 (China)

2014-08-21

Based on first-principles calculations, we present a quantum confinement mechanism for the band gaps of blue phosphorene nanoribbons (BPNRs) as a function of their widths. The BPNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen saturation. Both the two types of nanoribbons are shown to be indirect semiconductors. An enhanced energy gap of around 1 eV can be realized when the ribbon's width decreases to ∼10 Å. The underlying physics is ascribed to the quantum confinement effect. More importantly, the parameters to describe quantum confinement are obtained by fitting the calculated band gaps with respect to their widths. The results show that the quantum confinement in armchair nanoribbons is stronger than that in zigzag ones. This study provides an efficient approach to tune the band gap in BPNRs.

Bioactivity of Isoflavones: Assessment through a Theoretical Model as a Way to Obtain a “Theoretical Efficacy Related to Estradiol (TERE)”

Science.gov (United States)

Campos, Maria da Graça R.; Matos, Miguel Pires

2010-01-01

The increase of human life span will have profound implications in Public Health in decades to come. By 2030, there will be an estimated 1.2 billion women in post-menopause. Hormone Replacement Therapy with synthetic hormones is still full of risks and according to the latest developments, should be used for the shortest time possible. Searching for alternative drugs is inevitable in this scenario and science must provide physicians with other substances that can be used to treat the same symptoms with less side effects. Systematic research carried out on this field of study is focusing now on isoflavones but the randomised controlled trials and reviews of meta-analysis concerning post-menopause therapy, that could have an important impact on human health, are very controversial. The aim of the present work was to establish a theoretical calculation suitable for use as a way to estimate the “Theoretical Efficacy (TE)” of a mixture with different bioactive compounds as a way to obtain a “Theoretical Efficacy Related to Estradiol (TERE)”. The theoretical calculation that we propose in this paper integrates different knowledge about this subject and sets methodological boundaries that can be used to analyse already published data. The outcome should set some consensus for new clinical trials using isoflavones (isolated or included in mixtures) that will be evaluated to assess their therapeutically activity. This theoretical method for evaluation of a possible efficacy could probably also be applied to other herbal drug extracts when a synergistic or contradictory bio-effect is not verified. In this way, it we may contribute to enlighten and to the development of new therapeutic approaches. PMID:20386649

Present status of the theoretical relativistic plasma SHF electronics

International Nuclear Information System (INIS)

Kuzelev, M.V.; Rukhadze, A.A.

2000-01-01

Paper presents a review of theoretical investigations into powerful sources of SHF waves grounded on the forced emission of relativistic electron beams in plasma wave guides and resonator. Emission sources operating under amplification of a certain inlet signal and under generation mode were studied. Two mechanisms of forced emission: resonance Cherenkov radiation of relativistic electron beams in plasma and nonresonance Pierce emission resulting from evolution of high-frequency Pierce instability, were studied. Paper discusses theoretical problems only, all evaluations and calculations are made for the parameters of the exact experiments, the theoretical results are compared with the available experimental data. Factors affecting formation of spectrum of waves excited by relativistic electron beam in plasma systems are discussed [ru

Theoretical aspects of the weak decay of hypernuclei

International Nuclear Information System (INIS)

Dubach, J.

1986-01-01

The present status of theoretical descriptions of mesonic (Λ → Nπ) and non-mesonic (ΛN → NN) decay modes of hypernuclei is reviewed. Calculations for the non-mesonic mode are discussed in some detail within the context of a model which describes the strangeness-changing, parity-violating, ΛN → NN ''transition potential'' in terms of π, rho, ω, eta, K, K*, and ''sigma'' exchanges. Results are presented for the total decay rate, the ratio of proton- to neutron-stimulated decay rates, and the as yet unmeasured ratio of parity-violating to parity-conserving decay rates. Calculations for nuclear matter, which are in reasonable agreement with experiment, suggest that these rates (particularly the two ratios) can provide important tests of the form of the transition potential. Considerations of finite hypernuclei are also discussed. Finally, other theoretical approaches and the present experimental situation are briefly summarized. 17 refs., 3 figs., 3 tabs

Improved Spectral Calculations for Discrete Schrődinger Operators

Science.gov (United States)

Puelz, Charles

This work details an O(n2) algorithm for computing spectra of discrete Schrődinger operators with periodic potentials. Spectra of these objects enhance our understanding of fundamental aperiodic physical systems and contain rich theoretical structure of interest to the mathematical community. Previous work on the Harper model led to an O(n2) algorithm relying on properties not satisfied by other aperiodic operators. Physicists working with the Fibonacci Hamiltonian, a popular quasicrystal model, have instead used a problematic dynamical map approach or a sluggish O(n3) procedure for their calculations. The algorithm presented in this work, a blend of well-established eigenvalue/vector algorithms, provides researchers with a more robust computational tool of general utility. Application to the Fibonacci Hamiltonian in the sparsely studied intermediate coupling regime reveals structure in canonical coverings of the spectrum that will prove useful in motivating conjectures regarding band combinatorics and fractal dimensions.

Theoretical statistics of zero-age cataclysmic variables

International Nuclear Information System (INIS)

Politano, M.J.

1988-01-01

The distribution of the white dwarf masses, the distribution of the mass ratios and the distribution of the orbital periods in cataclysmic variables which are forming at the present time are calculated. These systems are referred to as zero-age cataclysmic variables. The results show that 60% of the systems being formed contain helium white dwarfs and 40% contain carbon-oxygen white dwarfs. The mean dwarf mass in those systems containing helium white dwarfs is 0.34. The mean white dwarf mass in those systems containing carbon-oxygen white dwarfs is 0.75. The orbital period distribution identifies four main classes of zero-age cataclysmic variables: (1) short-period systems containing helium white dwarfs, (2) systems containing carbon-oxygen white dwarfs whose secondaries are convectively stable against rapid mass transfer to the white dwarf, (3) systems containing carbon-oxygen white dwarfs whose secondaries are radiatively stable against rapid mass transfer to the white dwarf and (4) long period systems with evolved secondaries. The white dwarf mass distribution in zero-age cataclysmic variables has direct application to the calculation of the frequency of outburst in classical novae as a function of the mass of the white dwarf. The method developed in this thesis to calculate the distributions of the orbital parameters in zero-age cataclysmic variables can be used to calculate theoretical statistics of any class of binary systems. This method provides a theoretical framework from which to investigate the statistical properties and the evolution of the orbital parameters of binary systems

Experimental and theoretical study of steam condensation induced water hammer phenomena

International Nuclear Information System (INIS)

Barna, Imre Ferenc; Baranyai, Gabor; Ezsoel, Gyoergy

2009-01-01

We investigate steam condensation induced water hammer (waha) phenomena and present experimental and theoretical results. Some of the experiments were performed in the PMK-2 facility, which is a full-pressure thermohydraulic model of the nuclear power plant of VVER-440/312 type and located in the Atomic Energy Research Institute Budapest, Hungary. Other experiments were done in the ROSA facility in Japan. On the theoretical side waha is studied and analyzed with the WAHA3 model based on two-phase flow six first-order partial differential equations that present one dimensional, surface averaged mass, momentum and energy balances. A second order accurate high-resolution shock-capturing numerical scheme was applied with different kind of limiters in the numerical calculations. The applied two-fluid model shows some similarities to Relap5 which is widely used in the nuclear industry to simulate nuclear power plant accidents. Experimentally measured and theoretically calculated waha pressure peaks are in qualitative agreement. (author)

A diffusion-theoretical method to calculate the neutron flux distribution in multisphere configurations

International Nuclear Information System (INIS)

Schuerrer, F.

1980-01-01

For characterizing heterogene configurations of pebble-bed reactors the fine structure of the flux distribution as well as the determination of the macroscopic neutronphysical quantities are of interest. When calculating system parameters of Wigner-Seitz-cells the usual codes for neutron spectra calculation always neglect the modulation of the neutron flux by the influence of neighbouring spheres. To judge the error arising from that procedure it is necessary to determinate the flux distribution in the surrounding of a spherical fuel element. In the present paper an approximation method to calculate the flux distribution in the two-sphere model is developed. This method is based on the exactly solvable problem of the flux determination of a point source of neutrons in an infinite medium, which contains a spherical perturbation zone eccentric to the point source. An iteration method allows by superposing secondary fields and alternately satisfying the conditions of continuity on the surface of each of the two fuel elements to advance to continually improving approximations. (orig.) 891 RW/orig. 892 CKA [de

Non-perturbative background field calculations

Science.gov (United States)

Stephens, C. R.

1988-01-01

New methods are developed for calculating one loop functional determinants in quantum field theory. Instead of relying on a calculation of all the eigenvalues of the small fluctuation equation, these techniques exploit the ability of the proper time formalism to reformulate an infinite dimensional field theoretic problem into a finite dimensional covariant quantum mechanical analog, thereby allowing powerful tools such as the method of Jacobi fields to be used advantageously in a field theory setting. More generally the methods developed herein should be extremely valuable when calculating quantum processes in non-constant background fields, offering a utilitarian alternative to the two standard methods of calculation—perturbation theory in the background field or taking the background field into account exactly. The formalism developed also allows for the approximate calculation of covariances of partial differential equations from a knowledge of the solutions of a homogeneous ordinary differential equation.

The vibrational structure of (E,E’)-1,4-diphenyl-1,3-butadiene. Linear dichroism FTIR spectroscopy and quantum chemical calculations

DEFF Research Database (Denmark)

Hansen, Bjarke Knud Vilster; Møller, Søren; Spanget-Larsen, Jens

2006-01-01

than 40 vibrational transitions. The observed IR wavenumbers, relative intensities, and polarization directions were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal...... of a nearly complete assignment of the IR active fundamentals of DPB, involving reassignment of a number of transitions. In addition, previously published Raman spectra of DPB were well predicted by the B3LYP/cc-pVTZ calculations....

DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

International Nuclear Information System (INIS)

Reshak, Ali H.; Jamal, Morteza

2012-01-01

Highlights: ► A new package for calculating elastic constants of orthorhombic structure is released. ► The package called ortho-elastic. ► It is compatible with [FP-(L)APW+lo] method implemented in WIEN2k code. ► Several orthorhombic structure compounds were used to test the new package. ► Elastic constants calculated using this package show good agreement with experiment. - Abstract: A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is compatible with the highly accurate all-electron full-potential (linearized) augmented plane-wave plus local orbital [FP-(L)APW+lo] method implemented in WIEN2k code. Several orthorhombic structure compounds were used to test the new package. We found that the calculated elastic constants using the new package show better agreement with the available experimental data than the previous theoretical results used different methods. In this package the second-order derivative E ″ (ε) of polynomial fit E=E(ε) of energy vs strains at zero strain (ε=0), used to calculate the orthorhombic elastic constants.

Radiative flux calculations at UV and visible wavelengths

International Nuclear Information System (INIS)

Grossman, A.S.; Grant, K.E.; Wuebbles, D.J.

1993-10-01

A radiative transfer model to calculate the short wavelength fluxes at altitudes between 0 and 80 km has been developed at LLNL. The wavelength range extends from 175--735 nm. This spectral range covers the UV-B wavelength region, 250--350 nm, with sufficient resolution to allow comparison of UV-B measurements with theoretical predictions. Validation studies for the model have been made for both UV-B ground radiation calculations and tropospheric solar radiative forcing calculations for various ozone distributions. These studies indicate that the model produces results which agree well with respect to existing UV calculations from other published models

Theoretical investigation of zero field splitting parameter of Cr{sup 3+} doped diammonium hexaaqua magnesium sulfate

Energy Technology Data Exchange (ETDEWEB)

Kripal, Ram, E-mail: ram_kripal2001@rediffmail.com; Yadav, Awadhesh Kumar, E-mail: aky.physics@gmail.com

2015-01-01

The zero field splitting parameter D of Cr{sup 3+} doped diammonium hexaaqua magnesium sulfate (DHMS) are calculated with perturbation formula using crystal field (CF) parameters from superposition model. The theoretically calculated ZFS parameters for Cr{sup 3+} in DHMS single crystal are compared with the experimental value obtained by electron paramagnetic resonance (EPR). The theoretical ZFS parameter D is similar to that from experiment. The energy band positions of optical absorption spectra of Cr{sup 3+} doped DHMS single crystal are calculated with CFA package, which are in good match with experimental values.

The Updated BaSTI Stellar Evolution Models and Isochrones. I. Solar-scaled Calculations

Science.gov (United States)

Hidalgo, Sebastian L.; Pietrinferni, Adriano; Cassisi, Santi; Salaris, Maurizio; Mucciarelli, Alessio; Savino, Alessandro; Aparicio, Antonio; Silva Aguirre, Victor; Verma, Kuldeep

2018-04-01

We present an updated release of the BaSTI (a Bag of Stellar Tracks and Isochrones) stellar model and isochrone library for a solar-scaled heavy element distribution. The main input physics that have been changed from the previous BaSTI release include the solar metal mixture, electron conduction opacities, a few nuclear reaction rates, bolometric corrections, and the treatment of the overshooting efficiency for shrinking convective cores. The new model calculations cover a mass range between 0.1 and 15 M ⊙, 22 initial chemical compositions between [Fe/H] = ‑3.20 and +0.45, with helium to metal enrichment ratio dY/dZ = 1.31. The isochrones cover an age range between 20 Myr and 14.5 Gyr, consistently take into account the pre-main-sequence phase, and have been translated to a large number of popular photometric systems. Asteroseismic properties of the theoretical models have also been calculated. We compare our isochrones with results from independent databases and with several sets of observations to test the accuracy of the calculations. All stellar evolution tracks, asteroseismic properties, and isochrones are made available through a dedicated web site.

Intelligence, previous convictions and interrogative suggestibility: a path analysis of alleged false-confession cases.

Science.gov (United States)

Sharrock, R; Gudjonsson, G H

1993-05-01

The main purpose of this study was to investigate the relationship between interrogative suggestibility and previous convictions among 108 defendants in criminal trials, using a path analysis technique. It was hypothesized that previous convictions, which may provide defendants with interrogative experiences, would correlate negatively with 'shift' as measured by the Gudjonsson Suggestibility Scale (Gudjonsson, 1984a), after intelligence and memory had been controlled for. The hypothesis was partially confirmed and the theoretical and practical implications of the findings are discussed.

Final Report Theoretical Studies of Surface Reactions on Metals and Electronic Materials

Energy Technology Data Exchange (ETDEWEB)

Jerry L. Whitten

2012-04-23

This proposal describes the proposed renewal of a theoretical research program on the structure and reactivity of molecules adsorbed on transition metal surfaces. A new direction of the work extends investigations to interfaces between solid surfaces, adsorbates and aqueous solutions and includes fundamental work on photoinduced electron transport into chemisorbed species and into solution. The goal is to discover practical ways to reduce water to hydrogen and oxygen using radiation comparable to that available in the solar spectrum. The work relates to two broad subject areas: photocatalytic processes and production of hydrogen from water. The objective is to obtain high quality solutions of the electronic structure of adsorbate-metal-surface-solution systems so as to allow activation barriers to be calculated and reaction mechanisms to be determined. An ab initio embedding formalism provides a route to the required accuracy. New theoretical methods developed during the previous grant period will be implemented in order to solve the large systems involved in this work. Included is the formulation of a correlation operator that is used to treat localized electron distributions such as ionic or regionally localized distributions. The correlation operator which is expressed as a two-particle projector is used in conjunction with configuration interaction.

Something new: a new approach to correcting theoretical emitted intensities for absorption effects

International Nuclear Information System (INIS)

Willis, J.P.; Lachance, G.R.

2002-01-01

Full text: For monochromatic incident radiation of wavelength λ, absorption only (no enhancement), and ignoring such effects as the absorption edge jump ratio, the fluorescence yield, and the probability that a Kα line will be emitted instead of a Kβ line, a simplified view of the theoretical emitted intensity of a characteristic line of element >i= from a layer in a specimen is given by a familiar equation which involves mass absorption coefficients. While this equation allows for the calculation of the theoretical emitted intensity, it is cumbersome to use when trying to explain X-ray excitation in a step-wise manner. It is therefore proposed that the mass attenuation coefficients (μ iλ , and the sum of μ sλ ' + μ sλi '' , in the numerator and denominator of this equation be replaced by the product of two coefficients correcting for absorption, namely aN H aO. The advantages of using the proposed equation in the stepwise calculation of theoretical intensities (in a similar manner to Monte Carlo calculations) will be discussed. Copyright (2002) Australian X-ray Analytical Association Inc

Relativistic configuration-interaction calculations of electric dipole n=2−n=3 transitions for medium-charge Li-like ions

Energy Technology Data Exchange (ETDEWEB)

Deng, Banglin, E-mail: banglindeng@yahoo.cn [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China); Jiang, Gang [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan (China); Zhang, Chuanyu [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China)

2014-09-15

In this work, the multi-configuration Dirac–Fock and relativistic configuration-interaction methods have been used to calculate the transition wavelengths, electric dipole transition probabilities, line strengths, and absorption oscillator strengths for the 2s–3p, 2p–3s, and 2p–3d transitions in Li-like ions with nuclear charge Z=7–30. Our calculated values are in good agreement with previous experimental and theoretical results. We took the contributions from Breit interaction, finite nuclear mass corrections, and quantum electrodynamics corrections to the initial and final levels into account, and also found that the contributions from Breit interaction, self-energy, and vacuum polarization grow fast with increasing nuclear charge for a fixed configuration. The ratio of the velocity to length form of the transition rate (A{sub v}/A{sub l}) was used to estimate the accuracy of our calculations.

Calculation of reactivity of control rods in graphite moderated reactors

International Nuclear Information System (INIS)

Nakata, H.

1978-01-01

A study about the method of calculation for the reactivity of control rods in graphite-moderated critical assemblies, is presented. The result of theoretical calculation, developed by super celles and Nordheim-Scalettar methods are compared with experimental results for the critical Assembly of General Atomic. The two methods are then applicable to reactivity calculation of the control rods of graphite moderated critical assemblies [pt

Theoretical and experimental NMR studies on muscimol from fly agaric mushroom (Amanita muscaria)

Science.gov (United States)

Kupka, Teobald; Wieczorek, Piotr P.

2016-01-01

In this article we report results of combined theoretical and experimental NMR studies on muscimol, the bioactive alkaloid from fly agaric mushroom (Amanita muscaria). The assignment of 1H and 13C NMR spectra of muscimol in DMSO-d6 was supported by additional two-dimensional heteronuclear correlated spectra (2D NMR) and gauge independent atomic orbital (GIAO) NMR calculations using density functional theory (DFT). The effect of solvent in theoretical calculations was included via polarized continuum model (PCM) and the hybrid three-parameter B3LYP density functional in combination with 6-311++G(3df,2pd) basis set enabled calculation of reliable structures of non-ionized (neutral) molecule and its NH and zwitterionic forms in the gas phase, chloroform, DMSO and water. GIAO NMR calculations, using equilibrium and rovibrationally averaged geometry, at B3LYP/6-31G* and B3LYP/aug-cc-pVTZ-J levels of theory provided muscimol nuclear magnetic shieldings. The theoretical proton and carbon chemical shifts were critically compared with experimental NMR spectra measured in DMSO. Our results provide useful information on its structure in solution. We believe that such data could improve the understanding of basic features of muscimol at atomistic level and provide another tool in studies related to GABA analogs.

Calculating lattice thermal conductivity: a synopsis

Science.gov (United States)

Fugallo, Giorgia; Colombo, Luciano

2018-04-01

We provide a tutorial introduction to the modern theoretical and computational schemes available to calculate the lattice thermal conductivity in a crystalline dielectric material. While some important topics in thermal transport will not be covered (including thermal boundary resistance, electronic thermal conduction, and thermal rectification), we aim at: (i) framing the calculation of thermal conductivity within the general non-equilibrium thermodynamics theory of transport coefficients, (ii) presenting the microscopic theory of thermal conduction based on the phonon picture and the Boltzmann transport equation, and (iii) outlining the molecular dynamics schemes to calculate heat transport. A comparative and critical addressing of the merits and drawbacks of each approach will be discussed as well.

Ammonia synthesis from first principles calculations

DEFF Research Database (Denmark)

Honkala, Johanna Karoliina; Hellman, Anders; Remediakis, Ioannis

2005-01-01

. When the size distribution of ruthenium particles measured by transmission electron microscopy was used as the [ink between the catalyst material and the theoretical treatment, the calculated rate was within a factor of 3 to 20 of the experimental rate. This offers hope for computer-based methods......The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinet...

Mathematica® for Theoretical Physics Electrodynamics, Quantum Mechanics, General Relativity and Fractals

CERN Document Server

Baumann, Gerd

2005-01-01

Mathematica for Theoretical Physics: Electrodynamics, Quantum Mechanics, General Relativity, and Fractals This second edition of Baumann's Mathematica® in Theoretical Physics shows readers how to solve physical problems and deal with their underlying theoretical concepts while using Mathematica® to derive numeric and symbolic solutions. Each example and calculation can be evaluated by the reader, and the reader can change the example calculations and adopt the given code to related or similar problems. The second edition has been completely revised and expanded into two volumes: The first volume covers classical mechanics and nonlinear dynamics. Both topics are the basis of a regular mechanics course. The second volume covers electrodynamics, quantum mechanics, relativity, and fractals and fractional calculus. New examples have been added and the representation has been reworked to provide a more interactive problem-solving presentation. This book can be used as a textbook or as a reference work, by student...

Application of terahertz spectroscopy and theoretical calculation in dimethylurea isomers investigation

Science.gov (United States)

Zhao, Yonghong; Li, Zhi; Liu, Jianjun; Chen, Tao; Zhang, Huo; Qin, Binyi; Wu, Yifang

2018-03-01

The characteristic absorption spectra of two structural isomers of dimethylurea(DMU) in 0.6-1.8 THz region have been measured using terahertz time-domain spectroscopy (THZ-TDS) at room temperature. Significant differences have been found between their terahertz spectra and implied that the THZ-TDS is an effective means of identifying structural isomers. To simulate their spectra, calculations on single molecule and cluster of 1,1-DMU and 1,3-DMU were performed, and we found that the cluster calculations using DFT-D3 method are better to predict the experimental spectra. Using the normal mode as displacements in redundant internal coordinates and the GaussView program, most observed THz vibrational modes are assigned to bending and rocking modes related to the intermolecular hydrogen bonding interactions, and twisting mode of ethyl groups. The different spectral features of two isomers mainly arise from different intermolecular hydrogen bonds resulting from different atom arrangements in molecules and different molecule arrangements in crystals. Using the reduced-density-gradient (RDG) analysis, the positions and types of intermolecular hydrogen bonding interactions in 1,1-DMU and 1,3-DMU crystals are visualized. Therefore, we can confirm that THz-TDS can be used as an effective means for the recognition of structural isomers and detection of intermolecular hydrogen bonding interactions in these crystals.

Experimental and theoretical IR study of methanol and ethanol converson over H-SAPO-34

NARCIS (Netherlands)

Hemelsoet, K.L.J.; Ghysels, A.; Mores, D.; De Wispelaere, K.; Van Speybroeck, V.; Weckhuysen, B.M.; Waroquier, M.

2011-01-01

Theoretical and experimental IR data are combined to gain insight into the methanol and ethanol conversion over an acidic H-SAPO-34 catalyst. The theoretical simulations use a large finite cluster and the initial physisorption energy of both alcohols is calculated. Dispersive contributions turn out

Theoretical predictions of the lateral spreading of implanted ions

International Nuclear Information System (INIS)

Ashworth, D.G.; Oven, R.

1986-01-01

The theoretical model and computer program (AAMPITS-3D) of Ashworth and co-workers for the calculation of three-dimensional distributions of implanted ions in multi-element amorphous targets are extended to show that the lateral rest distribution is gaussian in a form with a lateral standard deviation (lateral-spread function) which is a function of depth beneath the target surface. A method is given whereby this function may be accurately determined from a knowledge of the projected range and chord range rest distribution functions. Examples of the lateral-spread function are given for boron, phosphorus and arsenic ions implanted into silicon and a detailed description is given of how the lateral-spread function may be used in conjunction with the projected range rest distribution function to provide a fully three-dimensional rest distribution of ions implanted into amorphous targets. Examples of normalised single ion isodensity contours computed from AMPITS-3D are compared with those obtained using the previous assumption of a lateral standard deviation which was independent of distance beneath the target surface. (author)

Study of some physical aspects previous to design of an exponential experiment

International Nuclear Information System (INIS)

Caro, R.; Francisco, J. L. de

1961-01-01

This report presents the theoretical study of some physical aspects previous to the design of an exponential facility. The are: Fast and slow flux distribution in the multiplicative medium and in the thermal column, slowing down in the thermal column, geometrical distribution and minimum needed intensity of sources access channels and perturbations produced by possible variations in its position and intensity. (Author) 4 refs

Quantum Wells, Wires and Dots Theoretical and Computational Physics of Semiconductor Nanostructures

CERN Document Server

Harrison, Paul

2011-01-01

Quantum Wells, Wires and Dots, 3rd Edition is aimed at providing all the essential information, both theoretical and computational, in order that the reader can, starting from essentially nothing, understand how the electronic, optical and transport properties of semiconductor heterostructures are calculated. Completely revised and updated, this text is designed to lead the reader through a series of simple theoretical and computational implementations, and slowly build from solid foundations, to a level where the reader can begin to initiate theoretical investigations or explanations of their

Calculation of resonance integral for fuel cluster

International Nuclear Information System (INIS)

Remsak, S.

1969-01-01

The procedure for calculating the shielding correction, formulated in the previous paper [6], was broadened and applied for a cluster of cylindrical rods. The sam analytical method as in the previous paper was applied. A combination of Gauss method with the method of Almgren and Porn used for solving the same type of integral was used to calculate the geometry functions. CLUSTER code was written for ZUSE-Z-23 computer to calculate the shielding corrections for pairs of fuel rods in the cluster. Computing time for one pair of fuel rods depends on the number of closely placed rod, and for two closely placed rods it is about 3 hours. Calculations were done for clusters containing 7 and 19 UO 2 rods. results show that calculated values of resonance integrals are somewhat higher than the values obtained by Helstrand empirical formula. Taking into account the results for two rods from the previous paper it can be noted that the calculated and empirical values for clusters with 2 and 7 rods are in agreement since the deviations do not exceed the limits of experimental error (±2%). In case of larger cluster with 19 rods deviations are higher than the experimental error. Most probably the calculated values exceed the experimental ones result from the fact that in this paper the shielding correction is calculated only in the region up to 1 keV [sr

Communication: electronic band gaps of semiconducting zig-zag carbon nanotubes from many-body perturbation theory calculations.

Science.gov (United States)

Umari, P; Petrenko, O; Taioli, S; De Souza, M M

2012-05-14

Electronic band gaps for optically allowed transitions are calculated for a series of semiconducting single-walled zig-zag carbon nanotubes of increasing diameter within the many-body perturbation theory GW method. The dependence of the evaluated gaps with respect to tube diameters is then compared with those found from previous experimental data for optical gaps combined with theoretical estimations of exciton binding energies. We find that our GW gaps confirm the behavior inferred from experiment. The relationship between the electronic gap and the diameter extrapolated from the GW values is also in excellent agreement with a direct measurement recently performed through scanning tunneling spectroscopy.

Radiative efficiencies and global warming potentials using theoretically determined absorption cross-sections for several hydrofluoroethers (HFEs) and hydrofluoropolyethers (HFPEs)

International Nuclear Information System (INIS)

Bravo, Ivan; Marston, George; Nutt, David R.; Shine, Keith P.

2011-01-01

Integrated infrared cross-sections and wavenumber positions for the vibrational modes of a range of hydrofluoroethers (HFEs) and hydrofluoropolyethers (HFPEs) have been calculated. Spectra were determined using a density functional method with an empirically derived correction for the wavenumbers of band positions. Radiative efficiencies (REs) were determined using the Pinnock et al. method and were used with atmospheric lifetimes from the literature to determine global warming potentials (GWPs). For the HFEs and the majority of the molecules in the HG series HFPEs, theoretically determined absorption cross-sections and REs lie within ca. 10% of those determined using measured spectra. For the larger molecules in the HG series and the HG' series of HFPEs, agreement is less good, with theoretical values for the integrated cross-sections being up to 35% higher than the experimental values; REs are up to 45% higher. Our method gives better results than previous theoretical approaches, because of the level of theory chosen and, for REs, because an empirical wavenumber correction derived for perfluorocarbons is effective in predicting the positions of C-F stretching frequencies at around 1250 cm -1 for the molecules considered here.

Theoretical Understanding the Relations of Melting-point Determination Methods from Gibbs Thermodynamic Surface and Applications on Melting Curves of Lower Mantle Minerals

Science.gov (United States)

Yin, K.; Belonoshko, A. B.; Zhou, H.; Lu, X.

2016-12-01

The melting temperatures of materials in the interior of the Earth has significant implications in many areas of geophysics. The direct calculations of the melting point by atomic simulations would face substantial hysteresis problem. To overcome the hysteresis encountered in the atomic simulations there are a few different melting-point determination methods available nowadays, which are founded independently, such as the free energy method, the two-phase or coexistence method, and the Z method, etc. In this study, we provide a theoretical understanding the relations of these methods from a geometrical perspective based on a quantitative construction of the volume-entropy-energy thermodynamic surface, a model first proposed by J. Willard Gibbs in 1873. Then combining with an experimental data and/or a previous melting-point determination method, we apply this model to derive the high-pressure melting curves for several lower mantle minerals with less computational efforts relative to using previous methods only. Through this way, some polyatomic minerals at extreme pressures which are almost unsolvable before are calculated fully from first principles now.

Qualitative methods in theoretical physics

CERN Document Server

Maslov, Dmitrii

2018-01-01

This book comprises a set of tools which allow researchers and students to arrive at a qualitatively correct answer without undertaking lengthy calculations. In general, Qualitative Methods in Theoretical Physics is about combining approximate mathematical methods with fundamental principles of physics: conservation laws and symmetries. Readers will learn how to simplify problems, how to estimate results, and how to apply symmetry arguments and conduct dimensional analysis. A comprehensive problem set is included. The book will appeal to a wide range of students and researchers.

Theoretical Aspects of Hydrolysis of Peptide Bonds by Zinc Metalloenzymes

Czech Academy of Sciences Publication Activity Database

Navrátil, Václav; Klusák, Vojtěch; Rulíšek, Lubomír

2013-01-01

Roč. 19, č. 49 (2013), s. 16634-16645 ISSN 0947-6539 Institutional support: RVO:61388963 Keywords : ab initio calculations * hydrolysis * metalloenzymes * peptides * transition states Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.696, year: 2013

Theoretical investigation of phase-controlled bias effect in capacitively coupled plasma discharges

International Nuclear Information System (INIS)

Kwon, Deuk-Chul; Yoon, Jung-Sik

2011-01-01

We theoretically investigated the effect of phase difference between powered electrodes in capacitively coupled plasma (CCP) discharges. Previous experimental result has shown that the plasma potential could be controlled by using a phase-shift controller in CCP discharges. In this work, based on the previously developed radio frequency sheath models, we developed a circuit model to self-consistently determine the bias voltage from the plasma parameters. Results show that the present theoretical model explains the experimental results quite well and there is an optimum value of the phase difference for which the V dc /V pp ratio becomes a minimum.

A theoretical study of the structure and thermochemical properties of alkali metal fluoroplumbates MPbF3.

Science.gov (United States)

Boltalin, A I; Korenev, Yu M; Sipachev, V A

2007-07-19

Molecular constants of MPbF3 (M=Li, Na, K, Rb, and Cs) were calculated theoretically at the MP2(full) and B3LYP levels with the SDD (Pb, K, Rb, and Cs) and cc-aug-pVQZ (F, Li, and Na) basis sets to determine the thermochemical characteristics of the substances. Satisfactory agreement with experiment was obtained, including the unexpected nonmonotonic dependence of substance dissociation energies on the alkali metal atomic number. The bond lengths of the theoretical CsPbF3 model were substantially elongated compared with experimental estimates, likely because of errors in both theoretical calculations and electron diffraction data processing.

Optimal information transfer in enzymatic networks: A field theoretic formulation

Science.gov (United States)

Samanta, Himadri S.; Hinczewski, Michael; Thirumalai, D.

2017-07-01

Signaling in enzymatic networks is typically triggered by environmental fluctuations, resulting in a series of stochastic chemical reactions, leading to corruption of the signal by noise. For example, information flow is initiated by binding of extracellular ligands to receptors, which is transmitted through a cascade involving kinase-phosphatase stochastic chemical reactions. For a class of such networks, we develop a general field-theoretic approach to calculate the error in signal transmission as a function of an appropriate control variable. Application of the theory to a simple push-pull network, a module in the kinase-phosphatase cascade, recovers the exact results for error in signal transmission previously obtained using umbral calculus [Hinczewski and Thirumalai, Phys. Rev. X 4, 041017 (2014), 10.1103/PhysRevX.4.041017]. We illustrate the generality of the theory by studying the minimal errors in noise reduction in a reaction cascade with two connected push-pull modules. Such a cascade behaves as an effective three-species network with a pseudointermediate. In this case, optimal information transfer, resulting in the smallest square of the error between the input and output, occurs with a time delay, which is given by the inverse of the decay rate of the pseudointermediate. Surprisingly, in these examples the minimum error computed using simulations that take nonlinearities and discrete nature of molecules into account coincides with the predictions of a linear theory. In contrast, there are substantial deviations between simulations and predictions of the linear theory in error in signal propagation in an enzymatic push-pull network for a certain range of parameters. Inclusion of second-order perturbative corrections shows that differences between simulations and theoretical predictions are minimized. Our study establishes that a field theoretic formulation of stochastic biological signaling offers a systematic way to understand error propagation in

Matrix-isolation FT-IR spectra and theoretical study of dimethyl sulfate

Science.gov (United States)

Borba, Ana; Gómez-Zavaglia, Andrea; Simões, Pedro N. N. L.; Fausto, Rui

2005-05-01

The preferred conformations of dimethyl sulfate and their vibrational spectra were studied by matrix-isolation FT-IR spectroscopy and theoretical methods (DFT and MP2, with basis sets of different sizes, including the quadruple-zeta, aug-cc-pVQZ basis). Conformer GG (of C 2 symmetry and exhibiting O sbnd S sbnd O sbnd C dihedral angles of 74.3°) was found to be the most stable conformer in both the gaseous phase and isolated in argon. Upon annealing of the matrix, the less stable observed conformer (GT; with C 1 symmetry) quickly converts to the GG conformer, with the resulting species being embedded in a matrix-cage which corresponds to the most stable matrix-site for GG form. The highest energy TT conformer, which was assumed to be the most stable conformer in previous studies, is predicted by the calculations to have a relative energy of ca. 10 kJ mol -1 and was not observed in the spectra of the matrix-isolated compound.

Calculation methods for dissolution rate of multicomponent alloys during electrochemical machining

International Nuclear Information System (INIS)

Dikusar, A.I.; Petrenko, V.I.; Dikusar, G.K.; Ehngel'gardt, G.R.; Michukova, N.Yu.

1981-01-01

The possibility of theoretical calculation of metal dissolution rate during electrochemical mashining is considered. Two calculation techniques are compared at the example of two-component W-Re, Ni-W, Mo-Re alloys, namely: ''charge superposition'' and ''weight percents''. It is concluded that the technique of ''charge superposition'' is the only grounded calculation technique of specific rates of dissolution for alloys [ru

Theoretical description of quantum mechanical permeation of graphene membranes by charged hydrogen isotopes

Science.gov (United States)

Mazzuca, James W.; Haut, Nathaniel K.

2018-06-01

It has been recently shown that in the presence of an applied voltage, hydrogen and deuterium nuclei can be separated from one another using graphene membranes as a nuclear sieve, resulting in a 10-fold enhancement in the concentration of the lighter isotope. While previous studies, both experimental and theoretical, have attributed this effect mostly to differences in vibrational zero point energy (ZPE) of the various isotopes near the membrane surface, we propose that multi-dimensional quantum mechanical tunneling of nuclei through the graphene membrane influences this proton permeation process in a fundamental way. We perform ring polymer molecular dynamics calculations in which we include both ZPE and tunneling effects of various hydrogen isotopes as they permeate the graphene membrane and compute rate constants across a range of temperatures near 300 K. While capturing the experimentally observed separation factor, our calculations indicate that the transverse motion of the various isotopes across the surface of the graphene membrane is an essential part of this sieving mechanism. An understanding of the multi-dimensional quantum mechanical nature of this process could serve to guide the design of other such isotopic enrichment processes for a variety of atomic and molecular species of interest.

Theoretical description of quantum mechanical permeation of graphene membranes by charged hydrogen isotopes.

Science.gov (United States)

Mazzuca, James W; Haut, Nathaniel K

2018-06-14

It has been recently shown that in the presence of an applied voltage, hydrogen and deuterium nuclei can be separated from one another using graphene membranes as a nuclear sieve, resulting in a 10-fold enhancement in the concentration of the lighter isotope. While previous studies, both experimental and theoretical, have attributed this effect mostly to differences in vibrational zero point energy (ZPE) of the various isotopes near the membrane surface, we propose that multi-dimensional quantum mechanical tunneling of nuclei through the graphene membrane influences this proton permeation process in a fundamental way. We perform ring polymer molecular dynamics calculations in which we include both ZPE and tunneling effects of various hydrogen isotopes as they permeate the graphene membrane and compute rate constants across a range of temperatures near 300 K. While capturing the experimentally observed separation factor, our calculations indicate that the transverse motion of the various isotopes across the surface of the graphene membrane is an essential part of this sieving mechanism. An understanding of the multi-dimensional quantum mechanical nature of this process could serve to guide the design of other such isotopic enrichment processes for a variety of atomic and molecular species of interest.

A new theoretical model for scattering of electrons by molecules. 1

International Nuclear Information System (INIS)

Peixoto, E.M.A.; Mu-tao, L.; Nogueira, J.C.

1975-01-01

A new theoretical model for electron-molecule scattering is suggested. The e-H 2 scattering is studied and the superiority of the new model over the commonly used Independent Atom Model (IAM) is demonstrated. Comparing theoretical and experimental data for 40keV electrons scattered by H 2 utilizing the new model, its validity is proved, while Partial Wave and First Born calculations, employing the Independent Atom Model, strongly deviated from the experiment [pt

Influence of inverse dynamics methods on the calculation of inter-segmental moments in vertical jumping and weightlifting

Directory of Open Access Journals (Sweden)

Cleather Daniel J

2010-11-01

Full Text Available Abstract Background A vast number of biomechanical studies have employed inverse dynamics methods to calculate inter-segmental moments during movement. Although all inverse dynamics methods are rooted in classical mechanics and thus theoretically the same, there exist a number of distinct computational methods. Recent research has demonstrated a key influence of the dynamics computation of the inverse dynamics method on the calculated moments, despite the theoretical equivalence of the methods. The purpose of this study was therefore to explore the influence of the choice of inverse dynamics on the calculation of inter-segmental moments. Methods An inverse dynamics analysis was performed to analyse vertical jumping and weightlifting movements using two distinct methods. The first method was the traditional inverse dynamics approach, in this study characterized as the 3 step method, where inter-segmental moments were calculated in the local coordinate system of each segment, thus requiring multiple coordinate system transformations. The second method (the 1 step method was the recently proposed approach based on wrench notation that allows all calculations to be performed in the global coordinate system. In order to best compare the effect of the inverse dynamics computation a number of the key assumptions and methods were harmonized, in particular unit quaternions were used to parameterize rotation in both methods in order to standardize the kinematics. Results Mean peak inter-segmental moments calculated by the two methods were found to agree to 2 decimal places in all cases and were not significantly different (p > 0.05. Equally the normalized dispersions of the two methods were small. Conclusions In contrast to previously documented research the difference between the two methods was found to be negligible. This study demonstrates that the 1 and 3 step method are computationally equivalent and can thus be used interchangeably in

Multiple condensation induced water hammer events, experiments and theoretical investigations

International Nuclear Information System (INIS)

Barna, Imre Ferenc; Ezsoel, Gyoergy

2011-01-01

We investigate steam condensation induced water hammer (CIWH) phenomena and present experimental and theoretical results. Some of the experiments were performed in the PMK-2 facility, which is a full-pressure thermalhydraulic model of the nuclear power plant of VVER-440/312 type and located in the Atomic Energy Research Institute Budapest, Hungary. Other experiments were done in the ROSA facility in Japan. On the theoretical side CIWH is studied and analyzed with the WAHA3 model based on two-phase flow six first-order partial differential equations that present one dimensional, surface averaged mass, momentum and energy balances. A second order accurate high-resolution shockcapturing numerical scheme was applied with different kind of limiters in the numerical calculations. The applied two-fluid model shows some similarities to RELAP5 which is widely used in the nuclear industry to simulate nuclear power plant accidents. New features are the existence of multiple, independent CIWH pressure peaks both in experiments and in simulations. Experimentally measured and theoretically calculated CIWH pressure peaks are in qualitative agreement. However, the computational results are very sensitive against flow velocity. (orig.)

Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.

Science.gov (United States)

Moorthi, P P; Gunasekaran, S; Ramkumaar, G R

2014-04-24

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Quantitative comparison between theoretical predictions and experimental results for the BCS-BEC crossover

International Nuclear Information System (INIS)

Perali, A.; Pieri, P.; Strinati, G.C.

2004-01-01

Theoretical predictions for the Bardeen-Cooper-Schrieffer-Bose-Einstein condensation crossover of trapped Fermi atoms are compared with recent experimental results for the density profiles of L 6 i. The calculations rest on a single theoretical approach that includes pairing fluctuations beyond mean-field. Excellent agreement with experimental results is obtained. Theoretical predictions for the zero-temperature chemical potential and gap at the unitarity limit are also found to compare extremely well with Quantum Monte Carlo simulations and with recent experimental results

The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine-cytosine base pairs in Watson-Crick and Hoogsteen configurations.

Science.gov (United States)

Bende, Attila; Muntean, Cristina M

2014-03-01

The theoretical IR and Raman spectra of the guanine-cytosine DNA base pairs in Watson-Crick and Hoogsteen configurations were computed using DFT method with M06-2X meta-hybrid GGA exchange-correlation functional, including the anharmonic corrections and solvent effects. The results for harmonic frequencies and their anharmonic corrections were compared with our previously calculated values obtained with the B3PW91 hybrid GGA functional. Significant differences were obtained for the anharmonic corrections calculated with the two different DFT functionals, especially for the stretching modes, while the corresponding harmonic frequencies did not differ considerable. For the Hoogtseen case the H⁺ vibration between the G-C base pair can be characterized as an asymmetric Duffing oscillator and therefore unrealistic anharmonic corrections for normal modes where this proton vibration is involved have been obtained. The spectral modification due to the anharmonic corrections, solvent effects and the influence of sugar-phosphate group for the Watson-Crick and Hoogsteen base pair configurations, respectively, were also discussed. For the Watson-Crick case also the influence of the stacking interaction on the theoretical IR and Raman spectra was analyzed. Including the anharmonic correction in our normal mode analysis is essential if one wants to obtain correct assignments of the theoretical frequency values as compared with the experimental spectra.

A computer code for calculation of solvent-extraction separation in a multicomponent system with reference to nuclear fuel reprocessing

International Nuclear Information System (INIS)

Carassiti, F.; Liuzzo, G.; Morelli, A.

1982-01-01

Nuclear technology development pointed out the need for a new assessment of the fuel cycle back-end. Treatment and disposal of radioactive wastes arising from nuclear fuel reprocessing is known as one of the problems not yet satisfactorily solved, together with separation process of uranium and plutonium from fission products in highly irradiated fuels. Aim of this work is to present an improvement of the computer code for solvent extraction process calculation previously designed by the authors. The modeling of the extraction system has been modified by introducing a new method for calculating the distribution coefficients. The new correlations were based on deriving empirical functions for not only the apparent equilibrium constants, but also the solvation number. The mathematical model derived for calculating separation performance has been then tested for up to ten components and twelve theoretical stages with minor modifications to the convergence criteria. Suitable correlations for the calculation of the distribution coefficients of Uranium, Plutonium, Nitric Acid and fission products were constructed and used to successfully simulate several experimental conditions. (Author)

Dynamics in Higher Education Politics: A Theoretical Model

Science.gov (United States)

Kauko, Jaakko

2013-01-01

This article presents a model for analysing dynamics in higher education politics (DHEP). Theoretically the model draws on the conceptual history of political contingency, agenda-setting theories and previous research on higher education dynamics. According to the model, socio-historical complexity can best be analysed along two dimensions: the…

4-N, N-bis(4-methoxylphenyl) aniline substituted anthraquinone: X-ray crystal structures, theoretical calculations and third-order nonlinear optical properties

Science.gov (United States)

Xu, Liang; Zhang, Dingfeng; Zhou, Yecheng; Zheng, Yusen; Cao, Liu; Jiang, Xiao-Fang; Lu, Fushen

2017-08-01

In this paper, mono- and di-4-N,N-bis(4-methoxylphenyl)aniline-substituted anthraquinone have been designed and synthesized through Suzuki reaction. For mono-4-N,N-bis(4-methoxylphenyl)aniline-substituted anthraquinone, polymorphous crystal structures have been obtained in different crystallization conditions. Electrochemical characterization combined with theoretical calculation suggests that the addition of a second triphenylamine unit causes a larger band gap with higher lying LUMO (Lowest Unoccupied Molecular Orbital) and HOMO (Highest Occupied Molecular Orbital). The linear optical property shows that the introduction of a second triphenylamine unit bring about a significant hyperchromic effect with the extinction coefficients increasing from 11199 M-1 cm-1 to 22136 M-1 cm-1. The third-order nonlinear optical properties indicate that the introduction of a second triphenylamine unit lead to a much larger nonlinear absorption coefficient and two-photon absorption cross section, with the relevant value increasing from 2.04 × 10-12 cm W-1 to 3.91 × 10-12 cm W-1, and from 148 GM to 286 GM, respectively.

Theoretical studies of combustion dynamics

Energy Technology Data Exchange (ETDEWEB)

Bowman, J.M. [Emory Univ., Atlanta, GA (United States)

1993-12-01

The basic objectives of this research program are to develop and apply theoretical techniques to fundamental dynamical processes of importance in gas-phase combustion. There are two major areas currently supported by this grant. One is reactive scattering of diatom-diatom systems, and the other is the dynamics of complex formation and decay based on L{sup 2} methods. In all of these studies, the authors focus on systems that are of interest experimentally, and for which potential energy surfaces based, at least in part, on ab initio calculations are available.

Electroweak Physics at the Tevatron and LHC: Theoretical Status and Perspectives

OpenAIRE

Baur, U.

2005-01-01

I review the status of theoretical calculations relevant for electroweak physics at the Tevatron and LHC and discuss future directions. I also give a brief overview of current electroweak data and discuss future expectations.

Theoretical lifetimes and fluorescence yields for multiply-ionized fluorine

International Nuclear Information System (INIS)

Tunnell, T.W.; Can, C.; Bhalla, C.P.

1978-01-01

Theoretical lifetimes and multiplet partial fluorescence yields for various fluorine ions with a single K-shell vacancy were calculated. For few-electron systems, the lifetimes and line fluorescence yields were computed in the intermediate coupling scheme with the inclusion of the effects arising from configuration interactions. 6 references

A comparison of theoretical and solar-flare intensity ratios for the Fe XIX X-ray lines

International Nuclear Information System (INIS)

Bhatia, A.K.; Mason, H.E.; Fawcett, B.C.; Phillips, K.J.H.

1989-04-01

Atomic data consisting of energy levels, g f-values and wavelengths are presented for the Fe XIX 2s 2 2p 4 -2s 2 2p 3 3s, 2s 2 2p 3 3d arrays that give rise to lines in solar flare and active-region X-ray spectra. Collision strengths and theoretical intensity ratios are given for the 2s 2 2p 4 -2s 2 2p 3 3d lines, which occur in the 13.2-14.3 A range. Solar spectra in this range include a large number of other intense lines, notably those due to He-like Ne (Ne IX). Although the Ne IX lines are potentially the most useful indicators of electron density in solar X-ray spectra, blending with the Fe XIX lines has been a major problem for previous analyses. Comparison of observed spectra with those calculated from the Fe XIX atomic data presented here and Ne IX lines from other work indicates that there is generally good agreement. We use the calculated Fe XIX and Ne IX line spectra and several observed spectra during a flare previously analysed to estimate electron density from Ne IX line ratios, thus for the first time properly taking into account blends with Fe XIX lines. (author)

3rd Joint Dutch-Brazil School on Theoretical Physics

CERN Document Server

2015-01-01

The Joint Dutch-Brazil School on Theoretical Physics is now in its third edition with previous schools in 2007 and 2011. This edition of the school will feature minicourses by Nima Arkani-Hamed (IAS Princeton), Jan de Boer (University of Amsterdam) and Cumrun Vafa (Harvard University), as well as student presentations. The school is jointly organized with the Dutch Research School of Theoretical Physics (DRSTP) and is intended for graduate students and researchers in the field of high-energy theoretical physics. There is no registration fee and limited funds are available for local and travel support of participants. This school in São Paulo will be preceded by the XVIII J. A. Swieca School in Campos de Jordão.

Prediction of the theoretical capacity of non-aqueous lithium-air batteries

International Nuclear Information System (INIS)

Tan, Peng; Wei, Zhaohuan; Shyy, W.; Zhao, T.S.

2013-01-01

Highlights: • The theoretical capacity of non-aqueous lithium-air batteries is predicted. • Key battery design parameters are defined and considered. • The theoretical battery capacity is about 10% of the lithium capacity. • The battery mass and volume changes after discharge are also studied. - Abstract: In attempt to realistically assess the high-capacity feature of emerging lithium-air batteries, a model is developed for predicting the theoretical capacity of non-aqueous lithium-air batteries. Unlike previous models that were formulated by assuming that the active materials and electrolyte are perfectly balanced according to the electrochemical reaction, the present model takes account of the fraction of the reaction products (Li 2 O 2 and Li 2 O), the utilization of the onboard lithium metal, the utilization of the void volume of the porous cathode, and the onboard excess electrolyte. Results show that the gravimetric capacity increases from 1033 to 1334 mA h/g when the reaction product varies from pure Li 2 O 2 to pure Li 2 O. It is further demonstrated that the capacity declines drastically from 1080 to 307 mA h/g when the case of full utilization of the onboard lithium is altered to that only 10% of the metal is utilized. Similarly, the capacity declines from 1080 to 144 mA h/g when the case of full occupation of the cathode void volume by the reaction products is varied to that only 10% of the void volume is occupied. In general, the theoretical gravimetric capacity of typical non-aqueous lithium-air batteries falls in the range of 380–450 mA h/g, which is about 10–12% of the gravimetric capacity calculated based on the energy density of the lithium metal. The present model also facilitates the study of the effects of different parameters on the mass and volume change of non-aqueous lithium-air batteries

Nuclear structure calculations for astrophysical applications

International Nuclear Information System (INIS)

Moeller, P.; Kratz, K.L.

1992-01-01

Here we present calculated results on such diverse properties as nuclear energy levels, ground-state masses and shapes, β-decay properties and fission-barrier heights. Our approach to these calculations is to use a unified theoretical framework within which the above properties can all be studied. The results are obtained in the macroscopic-microscopic approach in which a microscopic nuclear-structure single-particle model with extensions is combined with a macroscopic model, such as the liquid drop model. In this model the total potential energy of the nucleus may be calculated as a function of shape. The maxima and minima in this function correspond to such features as the ground state, fission saddle points and shape-isomeric states. Various transition rate matrix elements are determined from wave-functions calculated in the single-particle model with pairing and other relevant residual interactions taken into account

Monte Carlo perturbation theory in neutron transport calculations

International Nuclear Information System (INIS)

Hall, M.C.G.

1980-01-01

The need to obtain sensitivities in complicated geometrical configurations has resulted in the development of Monte Carlo sensitivity estimation. A new method has been developed to calculate energy-dependent sensitivities of any number of responses in a single Monte Carlo calculation with a very small time penalty. This estimation typically increases the tracking time per source particle by about 30%. The method of estimation is explained. Sensitivities obtained are compared with those calculated by discrete ordinates methods. Further theoretical developments, such as second-order perturbation theory and application to k/sub eff/ calculations, are discussed. The application of the method to uncertainty analysis and to the analysis of benchmark experiments is illustrated. 5 figures

THE ACCOUNTING POSTEMPLOYMENT BENEFITS BASED ON ACTUARIAL CALCULATIONS

Directory of Open Access Journals (Sweden)

Anna CEBOTARI

2017-11-01

Full Text Available The accounting post-employment benefits, based on actuarial calculations, at present remains a subject studied in Moldova only theoretically. Applying actuarial calculations of accounting in fact denotes its character of evolving. Because national accounting standards have been adapted to international, which, in turn, require the valuation of assets and debts at fair value, there is a need to draw up exact calculations on which stands the theory of probability and mathematical statistics. One of the main objectives of accounting information is reflected in its financial situations and providing internal and external users of the entity. Hence, arises the need to reflect highly reliable information that can be provided by applying actuarial calculations.

Finite element calculation of the interaction energy of shape memory alloy

International Nuclear Information System (INIS)

Yang, Seung Yong

2004-01-01

Strain energy due to the mechanical interaction between self-accommodation groups of martensitic phase transformation is called interaction energy. Evaluation of the interaction energy should be accurate since the energy appears in constitutive models for predicting the mechanical behavior of shape memory alloy. In this paper, the interaction energy is evaluated in terms of theoretical formulation and explicit finite element calculation. A simple example with two habit plane variants was considered. It was shown that the theoretical formulation assuming elastic interaction between the self-accommodation group and matrix gives larger interaction energy than explicit finite element calculation in which transformation softening is accounted for

Dramaturgical and Music-Theoretical Approaches to Improvisation Pedagogy

Science.gov (United States)

Huovinen, Erkki; Tenkanen, Atte; Kuusinen, Vesa-Pekka

2011-01-01

The aim of this article is to assess the relative merits of two approaches to teaching musical improvisation: a music-theoretical approach, focusing on chords and scales, and a "dramaturgical" one, emphasizing questions of balance, variation and tension. Adult students of music pedagogy, with limited previous experience in improvisation,…

A method for comparison of experimental and theoretical differential neutron spectra in the Zenith reactor

International Nuclear Information System (INIS)

Reed, D.L.; Symons, C.R.

1965-01-01

A method of calculation is given which assists the analyses of chopper measurements of spectra from ZENITH and enables complex multigroup theoretical calculations of the spectra to be put into a form which may be compared with experiment. In addition the theory of the cut-off function has been extended to give analytical expressions which take into account the effects of sub-collimators, off centre slits and of a rotor made of a material partially transparent to neutrons. The theoretical cut-off function suggested shows good agreement with experiment. (author)

Theoretical and experimental determination of K - and L -shell x-ray relaxation parameters in Ni

Science.gov (United States)

Guerra, M.; Sampaio, J. M.; Parente, F.; Indelicato, P.; Hönicke, P.; Müller, M.; Beckhoff, B.; Marques, J. P.; Santos, J. P.

2018-04-01

Fluorescence yields (FY) for the Ni K and L shells were determined by a theoretical and an experimental group within the framework of the International Initiative on X-ray Fundamental Parameters (FPs) collaboration. Coster-Kronig (CK) parameters were also measured for the L shell of Ni. Theoretical calculations of the same parameters were performed using the Dirac-Fock method, including relativistic and QED corrections. The experimental values for the FY and CK were determined at the PTB laboratory in the synchrotron radiation facility BESSY II, Berlin, Germany, and are compared to the corresponding calculated values.

A method for comparison of experimental and theoretical differential neutron spectra in the Zenith reactor

Energy Technology Data Exchange (ETDEWEB)

Reed, D L; Symons, C R [General Reactor Physics Division, Atomic Energy Establishment, Winfrith, Dorchester, Dorset (United Kingdom)

1965-01-15

A method of calculation is given which assists the analyses of chopper measurements of spectra from ZENITH and enables complex multigroup theoretical calculations of the spectra to be put into a form which may be compared with experiment. In addition the theory of the cut-off function has been extended to give analytical expressions which take into account the effects of sub-collimators, off centre slits and of a rotor made of a material partially transparent to neutrons. The theoretical cut-off function suggested shows good agreement with experiment. (author)

Total energy calculations and bonding at interfaces

International Nuclear Information System (INIS)

Louie, S.G.

1984-08-01

Some of the concepts and theoretical techniques employed in recent ab initio studies of the electronic and structural properties of surfaces and interfaces are discussed. Results of total energy calculations for the 2 x 1 reconstructed diamond (111) surface and for stacking faults in Si are reviewed. 30 refs., 8 figs

Wettability of graphitic-carbon and silicon surfaces: MD modeling and theoretical analysis

International Nuclear Information System (INIS)

Ramos-Alvarado, Bladimir; Kumar, Satish; Peterson, G. P.

2015-01-01

The wettability of graphitic carbon and silicon surfaces was numerically and theoretically investigated. A multi-response method has been developed for the analysis of conventional molecular dynamics (MD) simulations of droplets wettability. The contact angle and indicators of the quality of the computations are tracked as a function of the data sets analyzed over time. This method of analysis allows accurate calculations of the contact angle obtained from the MD simulations. Analytical models were also developed for the calculation of the work of adhesion using the mean-field theory, accounting for the interfacial entropy changes. A calibration method is proposed to provide better predictions of the respective contact angles under different solid-liquid interaction potentials. Estimations of the binding energy between a water monomer and graphite match those previously reported. In addition, a breakdown in the relationship between the binding energy and the contact angle was observed. The macroscopic contact angles obtained from the MD simulations were found to match those predicted by the mean-field model for graphite under different wettability conditions, as well as the contact angles of Si(100) and Si(111) surfaces. Finally, an assessment of the effect of the Lennard-Jones cutoff radius was conducted to provide guidelines for future comparisons between numerical simulations and analytical models of wettability

Lamb shift in muonic hydrogen-I. Verification and update of theoretical predictions

International Nuclear Information System (INIS)

Jentschura, U.D.

2011-01-01

Research highlights: → The QED theory of muonic hydrogen energy levels is verified and updated. → Previously obtained results of Pachucki and Borie are confirmed. → The influence of the vacuum polarization potential onto the Bethe logarithm is calculated nonperturbatively. → A model-independent estimate of the Zemach moment correction is given. → Parametrically, the observed discrepancy of theory and experiment is shown to be substantial and large. - Abstract: In view of the recently observed discrepancy of theory and experiment for muonic hydrogen [R. Pohl et al., Nature 466 (2010) 213], we reexamine the theory on which the quantum electrodynamic (QED) predictions are based. In particular, we update the theory of the 2P-2S Lamb shift, by calculating the self-energy of the bound muon in the full Coulomb + vacuum polarization (Uehling) potential. We also investigate the relativistic two-body corrections to the vacuum polarization shift, and we analyze the influence of the shape of the nuclear charge distribution on the proton radius determination. The uncertainty associated with the third Zemach moment 3 > 2 in the determination of the proton radius from the measurement is estimated. An updated theoretical prediction for the 2S-2P transition is given.

R-matrix calculations for few-quark bound states

International Nuclear Information System (INIS)

Shalchi, M.A.; Hadizadeh, M.R.

2016-01-01

The R-matrix method is implemented to study the heavy charm and bottom diquark, triquark, tetraquark, and pentaquarks in configuration space, as the bound states of quark-antiquark, diquark-quark, diquark-antidiquark, and diquark-antitriquark systems, respectively. The mass spectrum and the size of these systems are calculated for different partial wave channels. The calculated masses are compared with recent theoretical results obtained by other methods in momentum and configuration spaces and also by available experimental data. (orig.)

Electric dipole moments of the fluorescent probes Prodan and Laurdan: experimental and theoretical evaluations.

Science.gov (United States)

Vequi-Suplicy, Cíntia C; Coutinho, Kaline; Lamy, M Teresa

2014-03-01

Several experimental and theoretical approaches can be used for a comprehensive understanding of solvent effects on the electronic structure of solutes. In this review, we revisit the influence of solvents on the electronic structure of the fluorescent probes Prodan and Laurdan, focusing on their electric dipole moments. These biologically used probes were synthesized to be sensitive to the environment polarity. However, their solvent-dependent electronic structures are still a matter of discussion in the literature. The absorption and emission spectra of Prodan and Laurdan in different solvents indicate that the two probes have very similar electronic structures in both the ground and excited states. Theoretical calculations confirm that their electronic ground states are very much alike. In this review, we discuss the electric dipole moments of the ground and excited states calculated using the widely applied Lippert-Mataga equation, using both spherical and spheroid prolate cavities for the solute. The dimensions of the cavity were found to be crucial for the calculated dipole moments. These values are compared to those obtained by quantum mechanics calculations, considering Prodan in vacuum, in a polarizable continuum solvent, and using a hybrid quantum mechanics-molecular mechanics methodology. Based on the theoretical approaches it is evident that the Prodan dipole moment can change even in the absence of solute-solvent-specific interactions, which is not taken into consideration with the experimental Lippert-Mataga method. Moreover, in water, for electric dipole moment calculations, it is fundamental to consider hydrogen-bonded molecules.

Method for consequence calculations for severe accidents

International Nuclear Information System (INIS)

Nielsen, F.

1988-07-01

This report was commissioned by the Swedish State Power Board. The report contains a calculation of radiation doses in the surroundings caused by a theoretical core meltdown accident at Forsmark reactor No 3. The accident sequence chosen for the calculating was a release caused by total power failure. The calculations were made by means of the PLUCON4 code. Meteorological data for two years from the Forsmark meteorological tower were analysed to find representative weather situations. As typical weather, Pasquill D was chosen with a wind speed of 5 m/s, and as extreme weather, Pasquill F with a wind speed of 2 m/s. 23 tabs., 37 ills., 20 refs. (author)

Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase

International Nuclear Information System (INIS)

Brik, M.G.; Łach, P.; Karczewski, G.; Wojtowicz, T.; Kamińska, A.; Suchocki, A.

2013-01-01

Luminescence of CdTe quantum dots embedded in ZnTe is quenched at pressure of about 4.5 GPa in the high-pressure experiments. This pressure-induced quenching is attributed to the “zinc-blende–cinnabar” phase transition in CdTe, which was confirmed by the first-principles calculations. Theoretical analysis of the pressure at which the phase transition occurs for CdTe was performed using the CASTEP module of Materials Studio package with both generalized gradient approximation (GGA) and local density approximation (LDA). The calculated phase transition pressures are equal to about 4.4 GPa and 2.6 GPa, according to the GGA and LDA calculations, respectively, which is in a good agreement with the experimental value. Theoretically estimated value of the pressure coefficient of the band-gap luminescence in zinc-blende structure is in very good agreement with that recently measured in the QDs structures. The calculated Debye temperature, elastic constants and specific heat capacity for the zinc-blend structure agree well with the experimental data; the data for the cinnabar phase are reported here for the first time to the best of the authors' knowledge. - Highlights: • Quenching of luminescence of CdTe quantum dots embedded in ZnTe is theoretically explained. • The theoretical calculation of elastic and thermodynamic properties of CdTe by two types of ab-initio methods. • Theoretical calculations of some optical properties of CdTe under pressure in zinc-blende and cinnabar phases

Calculation of β-ray spectra. Odd-odd nuclei

International Nuclear Information System (INIS)

Tachibana, Takahiro

1996-01-01

In order to study β-ray of atomic nucleus, it is natural to consider β-ray data fundamental and important. In a recent experiment, Rudstam measured β-ray spectra from short term nuclear fission product species in 1990. It is an important check point in theoretical study on β-ray to investigate if these experimental data can be reproduced by any theoretical calculation. As there are several spectrum studies of β-ray through decay heat for its various properties due to the general theory of the β-decay, little descriptions can be found. In even such studies, spectra under high excitation state of daughter species difficult to measure and apt to short experimental results were treated with combination spectra composed of experimental and calculated values such as substitution of a part of the general theory with calculated value. In this paper, the β spectra supposed by only the general theory was reported without using such data combination in order to confirm effectiveness of the theory. In particular, this report was described mainly on the results using recent modification of odd-odd nucleus species. (G.K.)

Calculation of {beta}-ray spectra. Odd-odd nuclei

Energy Technology Data Exchange (ETDEWEB)

Tachibana, Takahiro [Waseda Univ., Tokyo (Japan). Advanced Research Center for Science and Engineering

1996-05-01

In order to study {beta}-ray of atomic nucleus, it is natural to consider {beta}-ray data fundamental and important. In a recent experiment, Rudstam measured {beta}-ray spectra from short term nuclear fission product species in 1990. It is an important check point in theoretical study on {beta}-ray to investigate if these experimental data can be reproduced by any theoretical calculation. As there are several spectrum studies of {beta}-ray through decay heat for its various properties due to the general theory of the {beta}-decay, little descriptions can be found. In even such studies, spectra under high excitation state of daughter species difficult to measure and apt to short experimental results were treated with combination spectra composed of experimental and calculated values such as substitution of a part of the general theory with calculated value. In this paper, the {beta} spectra supposed by only the general theory was reported without using such data combination in order to confirm effectiveness of the theory. In particular, this report was described mainly on the results using recent modification of odd-odd nucleus species. (G.K.)

Comparison of experimental and calculated shielding factors for modular buildings in a radioactive fallout scenario

DEFF Research Database (Denmark)

Hinrichsen, Yvonne; Finck, Robert; Östlund, Karl

2018-01-01

building used was a standard prefabricated structure obtained from a commercial manufacturer. Four reference positions for the gamma radiation detectors were used inside the building. Theoretical dose rate calculations were performed using the Monte Carlo code MCNP6, and additional calculations were......Experimentally and theoretically determined shielding factors for a common light construction dwelling type were obtained and compared. Sources of the gamma-emitting radionuclides 60Co and 137Cs were positioned around and on top of a modular building to represent homogeneous fallout. The modular...... performed that compared the shielding factor for 137Cs and 134Cs. This work demonstrated the applicability of using MCNP6 for theoretical calculations of radioactive fallout scenarios. Furthermore, the work showed that the shielding effect for modular buildings is almost the same for 134Cs as for 137Cs....

Theoretical study of the electronic structure of KLi molecule: Adiabatic and diabatic potential energy curves and dipole moments

International Nuclear Information System (INIS)

Dardouri, Riadh; Habli, Héla; Oujia, Brahim; Gadéa, Florent Xavier

2012-01-01

Graphical abstract: We present the resulting 12 1 Σ + diabatic potential energy curves where they are labeled D 1 for the ionic Li − K + and D 2 to D 12 for other. Highlights: ► Our ab initio study has been conducted for 48 electronic states of LiK molecule. ► We use pseudo-potential for the core and large basis sets for the Rydberg states. ► The calculations rely on ab initio pseudo-potential and full valence CI approaches. ► Diabatic potentials are analyzed, revealing the strong imprint of the ionic 1 Σ + state. - Abstract: For all states dissociating below the ionic limit Li − K + , we perform an adiabatic and diabatic study for 1 Σ + electronic states dissociating into K (4s, 4p, 4d, 5s, 5p, 5d, 6s) + Li (2s, 2p, 3s). Furthermore, we present the adiabatic results for the 1–11 3 Σ, 1–8 1,3 Π and 1–4 1,3 Δ states. The present calculations on the KLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. The calculations rely on an ab initio pseudo-potential, Core Polarization Potential operators for the core–valence correlation and full valence CI approaches, combined to an efficient diabatization procedure. For the low-lying states, our spectroscopic constants and vibrational level spacing are in good agreement with the available experimental data. Diabatic potentials and permanent dipole moments are analyzed, revealing the strong imprint of the ionic state in the 1 Σ + adiabatic states.

Theoretical methods for the calculation of the multiphoton ionisation cross-section of atoms and molecules

International Nuclear Information System (INIS)

Moccia, R.

1991-01-01

Some of the available theoretical methods to compute the two-photon ionisation cross-section of many-electron systems are reviewed. In particular the problems concerning the computation of (i) reliable approximations for the transition matrix elements and the excitation energies; and (ii) accurate results pertaining to the electronic continuum by the use of L 2 basis functions are considered. (author). 29 refs., 6 figs., 1 tab

Theoretical study for solar air pretreatment collector/regenerator

Energy Technology Data Exchange (ETDEWEB)

Peng Donggen; Zhang Xiaosong; Yin Yonggao [School of Energy and Environment, Southeast Univ., Nanjing (China)

2008-07-01

A new liquid regeneration equipment - solar air pretreatment collector/regenerator for liquid desiccant cooling system is put forward in this paper, which is preferable to solution regeneration in hot and moist climate in South China. The equipment can achieve liquid regeneration in lower temperature. When the solution and the air are in ''match'' state in collector/ regenerator, a match air to salt mass ratio ASMR* is found by theoretical study in which there is the largest theoretical storage capacity SC{sub max}. After two new concepts of the effective solution proportion (EPS) and the effective storage capacity (ESC) are defined, it is found by theoretical calculation that when ESP drops from 100% to 67%, ESC raises lowly, not drops and liquid outlet concentration C{sub str} {sub sol} increases from 40% to 49% in which its increment totals to 90%. All these data explain fully that air pretreatment liquid regeneration equipment enables to improve the performance of liquid desiccant cooling system. (orig.)

Band gap calculations of the semiconductor BNxP1−x using modified Becke–Johnson approximation

International Nuclear Information System (INIS)

Benkraouda, M.; Amrane, N.

2013-01-01

Highlights: ► The Modified Becke–Johnson scheme gives a very accurate band gap. ► We have shown the invalidity of Vegard’s linear rule for BN x P 1−x . ► The band gap changes with alloy concentration are important in band gap engineering. - Abstract: In this work, the electronic properties of BN, BP and BN x P 1−x compounds have been investigated by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FP-LAPW). The (FP-LAPW) method was used within the density functional theory (DFT) along with the Engel–Vosko and Becke–Johnson exchange correlation potential. The energy bands along high symmetry directions, the density of states and bowing distributions are calculated. The results have been discussed in terms of previously existing experimental and theoretical data, and comparisons with similar compounds have been made. Analysis of band structure suggests direct and pseudo-direct band gaps for both compounds.

Accounting calculations problems with suppliers and contractors

Directory of Open Access Journals (Sweden)

Tikholaz I.A.

2016-12-01

Full Text Available in the article an order of accounting reflection of payments with suppliers and contractors are researched and ways of enhancement of accounting calculations process development with the purpose of management decisions optimization for their implementation are offered. Theoretical bases of intraeconomic control of settlings with suppliers and contractors are developed.

An Efficient Method for Electron-Atom Scattering Using Ab-initio Calculations

Energy Technology Data Exchange (ETDEWEB)

Xu, Yuan; Yang, Yonggang; Xiao, Liantuan; Jia, Suotang [Shanxi University, Taiyuan (China)

2017-02-15

We present an efficient method based on ab-initio calculations to investigate electron-atom scatterings. Those calculations profit from methods implemented in standard quantum chemistry programs. The new approach is applied to electron-helium scattering. The results are compared with experimental and other theoretical references to demonstrate the efficiency of our method.

Sandia Strehl Calculator Version 1.0

Energy Technology Data Exchange (ETDEWEB)

2017-12-05

The Sandia Strehl Calculator is designed to calculate the Gibson and Lanni point spread function (PSF), Strehl ratio, and ensquared energy, allowing non-design immersion, coverslip, and sample layers. It also uses Abbe number calculations to determine the refractive index at specific wavelengths when given the refractive index at a different wavelength and the dispersion. The primary application of Sandia Strehl Calculator is to determine the theoretical impacts of using an optical microscope beyond its normal design parameters. Examples of non-design microscope usage include: a) using coverslips of non-design material b) coverslips of different thicknesses c) imaging deep into an aqueous sample with an immersion objective d) imaging a sample at 37 degrees. All of these changes can affect the imaging quality, sometimes profoundly, but are at the same time non-design conditions employed not infrequently. Rather than having to experimentally determine whether the changes will result in unacceptable image quality, Sandia Strehl Calculator uses existing optical theory to determine the approximate effect of the change, saving the need to perform experiments.

Numerical calculation of particle collection efficiency in an ...

Indian Academy of Sciences (India)

Theoretical and numerical research has been previously done on ESPs to predict the efficiency ... Lagrangian simulations of particle transport in wire–plate ESP were .... The collection efficiency can be defined as the ratio of the number of ...

Theoretical high energy physics: Progress report, May 1, 1988--April 30, 1989

International Nuclear Information System (INIS)

Lee, T.D.

1989-05-01

This paper discusses theoretical research done in high energy physics at Columbia University. Some of the topics discussed are: conformal field theory; QCD calculations; study of long-range forces; superconductivity; and cosmology

Multi-dimensional fission-barrier calculations from Se to the SHE; from the proton to the neutron drip lines

International Nuclear Information System (INIS)

Moeller, Peter; Sierk, Arnold J.; Bengtsson, Ragnar; Iwamoto, Akira

2003-01-01

We present fission-barrier-height calculations for nuclei throughout the periodic system based on a realistic theoretical model of the multi-dimensional potential-energy surface of a fissioning nucleus. This surface guides the nuclear shape evolution from the ground state, over inner and outer saddle points, to the final configurations of separated fission fragments. We have previously shown that our macroscopic-microscopic nuclear potential-energy model yields calculated 'outer' fission-barrier heights (E B ) for even-even nuclei throughout the periodic system that agree with experimental data to within about 1.0 MeV. We present final results of this work. Just recently we have enhanced our macroscopic-microscopic nuclear potential-energy model to also allow the consideration of axially asymmetric shapes. This shape degree of freedom has a substantial effect on the calculated height (E A ) of the inner peak of some actinide fission barriers. We present examples of fission-barrier calculations by use of this model with its redetermined constants. Finally we discuss what the model now tells us about fission barriers at the end of the r-process nucleosynthesis path. (author)

Dissociation of the Phenylarsane Molecular Ion: A Theoretical Study

Energy Technology Data Exchange (ETDEWEB)

Kim, Sun Young; Choe, Joong Chul [Dongguk University, Seoul (Korea, Republic of)

2010-09-15

The potential energy surfaces (PESs) for the primary and secondary dissociations of the phenylarsane molecular ion (1a) were determined from the quantum chemical calculations using the G3(MP2)//B3LYP method. Several pathways for the loss of H· were determined and occurred though rearrangements as well as through direct bond cleavages. The kinetic analysis based on the PES for the primary dissociation showed that the loss of H{sub 2} was more favored than the loss of H·, but the H· loss competed with the H{sub 2} loss at high energies. The bicyclic isomer, 7-arsa-norcaradiene radical cation, was formed through the 1,2 shift of an α-H of 1a and played an important role as an intermediate for the further rearrangements in the loss of H· and the losses of As· and AsH. The reaction pathways for the formation of the major products in the secondary dissociations of [M-H]{sup +} and [M-H{sub 2}]{sup +·} were examined. The theoretical prediction explained the previous experimental results for the dissociation at high energies but not the dissociation at low energies.

Theoretical study of the reaction kinetics of atomic bromine with tetrahydropyran

KAUST Repository

Giri, Binod; Lo, John M H; Roscoe, John M.; Alquaity, Awad; Farooq, Aamir

2015-01-01

A detailed theoretical analysis of the reaction of atomic bromine with tetrahydropyran (THP, C5H10O) was performed using several ab initio methods and statistical rate theory calculations. Initial geometries of all species involved in the potential

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

Czech Academy of Sciences Publication Activity Database

Řezáč, Jan; Riley, Kevin Eugene; Hobza, Pavel

2012-01-01

Roč. 8, č. 11 (2012), s. 4285-4292 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : halogenated molecules * noncovalent interactions * benchmark calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.389, year: 2012

Chapter 2. Theoretical aspects of aluminium production

International Nuclear Information System (INIS)

Yanko, E.A.; Kabirov, Sh.O.; Safiev, Kh.; Azizov, B.S.; Mirpochaev, Kh.A.

2011-01-01

This article is devoted to theoretical aspects of aluminium production. Thus, the electrochemistry of electrolysis process, calculation of base industrial indicators of aluminium electrolytic cell, and processes occurring on anode and cathode were considered. Factors, which increase the current output and electrolytic cell productivity were studied. The side effects, including anode effect, sodium extraction on cathode, aluminium dissolution in the electrolyte, aluminium carbide formation, and influence of admixtures in the electrolyte were studied as well.

Theoretical models for the muon spectrum at sea level

International Nuclear Information System (INIS)

Abdel-Monem, M.S.; Benbrook, J.R.; Osborne, A.R.; Sheldon, W.R.

1975-01-01

The absolute vertical cosmic ray muon spectrum is investigated theoretically. Models of high energy interactions (namely, Maeda-Cantrell (MC), Constant Energy (CE), Cocconi-Koester-Perkins (CKP) and Scaling Models) are used to calculate the spectrum of cosmic ray muons at sea level. A comparison is made between the measured spectrum and that predicted from each of the four theoretical models. It is concluded that the recently available measured muon differential intensities agree with the scaling model for energies less than 100 GeV and with the CKP model for energies greater than 200 GeV. The measured differential intensities (Abdel-Monem et al.) agree with scaling. (orig.) [de

Stontium-90 contamination in vegetation from radioactive waste seepage areas at ORNL, and theoretical calculations of /sup 90/Sr accumulation by deer

Energy Technology Data Exchange (ETDEWEB)

Garten, C.T. Jr.; Lomax, R.D.

1987-06-01

This report describes data obtained during a preliminary characterization of /sup 90/Sr levels in browse vegetation from the vicinity of seeps adjacent to ORNL solid waste storage areas (SWSA) where deer (Odocoileus virginianus) were suspected to accumulate /sup 90/Sr through the food chain. The highest strontium concentrations in plant samples were found at seeps associated with SWSA-5. Strontium-90 concentrations in honeysuckle and/or blackberry shoots from two seeps in SWSA-5 averaged 39 and 19 nCi/g dry weight (DW), respectively. The maximum concentration observed was 90 nCi/g DW. Strontium-90 concentrations in honeysuckle and blackberry shoots averaged 7.4 nCi/g DW in a study area south of SWSA-4, and averaged 1.0 nCi/g DW in fescue grass from a seepage area located on SWSA-4. A simple model (based on metabolic data for mule deer) has been used to describe the theoretical accumulation of /sup 90/Sr in bone of whitetail deer following ingestion of contaminated vegetation. These model calculations suggest that if 30 pCi /sup 90/Sr/g deer bone is to be the accepted screening level for retaining deer killed on the reservation, then 5-pCi /sup 90/Sr/g DW vegetation should be considered as a possible action level in making decisions about the need for remedial measures, because unrestricted access and full utilization of vegetation contaminated with <5 pCi/g DW results in calculated steady-state (maximum) /sup 90/Sr bone concentrations of <30 pCi/g in a 45-kg buck.

Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

Science.gov (United States)

Zhang, Hui; Zhang, Xin; Truhlar, Donald G; Xu, Xuefei

2017-11-30

The reaction between H and benzene is a prototype for reactions of radicals with aromatic hydrocarbons. Here we report calculations of the reaction rate constants and the branching ratios of the two channels of the reaction (H addition and H abstraction) over a wide temperature and pressure range. Our calculations, obtained with an accurate potential energy surface, are based on variational transition-state theory for the high-pressure limit of the addition reaction and for the abstraction reaction and on system-specific quantum Rice-Ramsperger-Kassel theory calibrated by variational transition-state theory for pressure effects on the addition reaction. The latter is a very convenient way to include variational effects, corner-cutting tunneling, and anharmonicity in falloff calculations. Our results are in very good agreement with the limited experimental data and show the importance of including pressure effects in the temperature interval where the mechanism changes from addition to abstraction. We found a negative temperature effect of the total reaction rate constants at 1 atm pressure in the temperature region where experimental data are missing and accurate theoretical data were previously missing as well. We also calculated the H + C 6 H 6 /C 6 D 6 and D + C 6 H 6 /C 6 D 6 kinetic isotope effects, and we compared our H + C 6 H 6 results to previous theoretical data for H + toluene. We report a very novel nonmonotonic dependence of the kinetic isotope effect on temperature. A particularly striking effect is the prediction of a negative temperature dependence of the total rate constant over 300-500 K wide temperature ranges, depending on the pressure but generally in the range from 600 to 1700 K, which includes the temperature range of ignition in gasoline engines, which is important because aromatics are important components of common fuels.

A Theoretical Approach to Engineering a New Enzyme

International Nuclear Information System (INIS)

Anderson, Greg; Gomatam, Ravi; Behera, Raghu N.

2016-01-01

Density function theory, a subfield of quantum mechanics (QM), in combination with molecular mechanics (MM) has opened the way to engineer new artificial enzymes. Herein, we report theoretical calculations done using QM/MM to examine whether the regioselectivity and rate of chlorination of the enzyme chloroperoxidase can be improved by replacing the vanadium of this enzyme with niobium through dialysis. Our calculations show that a niobium substituted chloroperoxidase will be able to enter the initial steps of the catalytic cycle for chlorination. Although the protonation state of the niobium substituted enzyme is calculated to be different from than that of the natural vanadium substituted enzyme, our calculations show that the catalytic cycle can still proceed forward. Using natural bond orbitals, we analyse the electronic differences between the niobium substituted enzyme and the natural enzyme. We conclude by briefly examining how good of a model QM/MM provides for understanding the mechanism of catalysis of chloroperoxidase. (paper)

Recoil corrected bag model calculations for semileptonic weak decays

International Nuclear Information System (INIS)

Lie-Svendsen, Oe.; Hoegaasen, H.

1987-02-01

Recoil corrections to various model results for strangeness changing weak decay amplitudes have been developed. It is shown that the spurious reference frame dependence of earlier calculations is reduced. The second class currents are generally less important than obtained by calculations in the static approximation. Theoretical results are compared to observations. The agreement is quite good, although the values for the Cabibbo angle obtained by fits to the decay rates are somewhat to large

Few-group constants for the calculation of ksub(eff) and Δ(1/ksub(eff)) of fast breeder reactors

International Nuclear Information System (INIS)

Svarny, J.

1978-01-01

A theoretical and numerical analysis is presented of the linear and bilinear weighting of group constants. Special attention is paid to error accumulation in the few-group calculations of reactivity (ksub(eff)) and its first order perturbations caused by inaccuracies in weighting functions. Some theoretical conclusions are supported by calculations of the BN-600 fast breeder reactor. (author)

Calculations in furnace technology

CERN Document Server

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

Theoretical Atomic Physics code development II: ACE: Another collisional excitation code

International Nuclear Information System (INIS)

Clark, R.E.H.; Abdallah, J. Jr.; Csanak, G.; Mann, J.B.; Cowan, R.D.

1988-12-01

A new computer code for calculating collisional excitation data (collision strengths or cross sections) using a variety of models is described. The code uses data generated by the Cowan Atomic Structure code or CATS for the atomic structure. Collisional data are placed on a random access file and can be displayed in a variety of formats using the Theoretical Atomic Physics Code or TAPS. All of these codes are part of the Theoretical Atomic Physics code development effort at Los Alamos. 15 refs., 10 figs., 1 tab

Control System Design for Active Lubrication with Theoretical and Experimental Examples

DEFF Research Database (Denmark)

Santos, Ilmar; Scalabrin, A.

2003-01-01

This work focuses on the theoretical and experimental behavior of rigid rotors controlled by tilting-pad journal bearings with active oil injection. Initially the mathematical model of the active bearing is presented: The equations that describe the dynamics of hydraulic actuators are introduced...... system of the active bearing based on root locus curves. The active system stability is analyzed by calculating its eigenvalues and frequency response curves. The theoretical and experimental results show that this kind of bearing can significantly reduce the vibration level of rotating machinery....

Method for consequence calculations for severe accidents

International Nuclear Information System (INIS)

Nielsen, F.; Thykier-Nielsn, S.

1987-03-01

This report was commissioned by the Swedish State Power Board. The report contains a calculation of radiation doses in the surroundings caused by a theoretical core meltdown accident at Forsmark reactor No 3. The assumption used for the calculations were a 0.06% release of iodine and cesium corresponding to a 0.1% release through the FILTRA plant at Barsebaeck. The calculations were made by means of the PLUCON4 code. Meteorological data for two years from the Forsmark meteorological tower were analysed to find representative weather situations. As typical weather pasquill D was chosen with wind speed 5 m/s, and as extreme weather, Pasquill F with wind speed 2 m/s. 23 tabs., 36 ills., 21 refs. (author)

Dissociative recombination of interstellar ions: electronic structure calculations for HCO+

International Nuclear Information System (INIS)

Kraemer, W.P.; Hazi, A.U.

1985-01-01

The present study of the interstellar formyl ion HCO + is the first attempt to investigate dissociative recombination for a triatomic molecular ion using an entirely theoretical approach. We describe a number of fairly extensive electronic structure calculations that were performed to determine the reaction mechanism of the e-HCO + process. Similar calculations for the isoelectronic ions HOC + and HN 2 + are in progress. 60 refs

Sodium fires: French strategy - theoretical and experimental developments

International Nuclear Information System (INIS)

Descombes; Thomann; Malet, J.C.; Rzekiecki, R.

1985-01-01

After a description of the needs relating to LMFBR safety analysis and design in terms of prevention, detection and protection, the French strategy concerning sodium fires it presented. It includes theoretical developments supported with relevant experimental program, to allow reliable calculations and predictions for safety and design. The following physical phenomena are detailed: (1) sodium fire (mechanical and thermal effects); (2) sodium-structures interactions; (3) aerosols behavior

Molecular structure and conformational composition of 1,3-dihydroxyacetone studied by combined analysis of gas-phase electron diffraction data, rotational constants, and results of theoretical calculations. Ideal gas thermodynamic properties of 1,3-dihydroxyacetone.

Science.gov (United States)

Dorofeeva, Olga V; Vogt, Natalja; Vogt, Jürgen; Popik, Mikhail V; Rykov, Anatolii N; Vilkov, Lev V

2007-07-19

The molecular structure of 1,3-dihydroxyacetone (DHA) has been studied by gas-phase electron diffraction (GED), combined analysis of GED and microwave (MW) data, ab initio, and density functional theory calculations. The equilibrium re structure of DHA was determined by a joint analysis of the GED data and rotational constants taken from the literature. The anharmonic vibrational corrections to the internuclear distances (re-ra) and to the rotational constants (B(i)e-B(i)0) needed for the estimation of the re structure were calculated from the B3LYP/cc-pVTZ cubic force field. It was found that the experimental data are well reproduced by assuming that DHA consists of a mixture of three conformers. The most stable conformer of C2v symmetry has two hydrogen bonds, whereas the next two lowest energy conformers (Cs and C1 symmetry) have one hydrogen bond and their abundance is about 30% in total. A combined analysis of GED and MW data led to the following equilibrium structural parameters (re) of the most abundant conformer of DHA (the uncertainties in parentheses are 3 times the standard deviations): r(C=O)=1.215(2) A, r(C-C)=1.516(2) A, r(C-O)=1.393(2) A, r(C-H)=1.096(4) A, r(O-H)=0.967(4) A, angleC-C=O=119.9(2) degrees, angleC-C-O=111.0(2) degrees, angleC-C-H=108.2(7) degrees, angleC-O-H=106.5(7) degrees. These structural parameters reproduce the experimental B(i)0 values within 0.05 MHz. The experimental structural parameters are in good agreement with those obtained from theoretical calculations. Ideal gas thermodynamic functions (S degrees (T), C degrees p(T), and H degrees (T)-H degrees (0)) of DHA were calculated on the basis of experimental and theoretical molecular parameters obtained in this work. The enthalpy of formation of DHA, -523+/-4 kJ/mol, was calculated by the atomization procedure using the G3X method.

Theoretical optical spectroscopy of complex systems

Energy Technology Data Exchange (ETDEWEB)

Conte, A. Mosca, E-mail: adriano.mosca.conte@roma2.infn.it [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy); Violante, C., E-mail: claudia.violante@roma2.infn.it [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy); Missori, M., E-mail: mauro.missori@isc.cnr.it [Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, Via Salaria Km 29.300, 00016 Monterotondo Scalo (Rome) (Italy); Bechstedt, F., E-mail: bech@ifto.physik.uni-jena.de [Institut fur Festkorpertheorie und -optik, Friedrich-Schiller-Universitat, Max-Wien-Platz 1, 07743 Jena (Germany); Teodonio, L. [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy); Istituto centrale per il restauro e la conservazione del patrimonio archivistico e librario (IC-RCPAL), Italian Minister for Cultural Heritage, Via Milano 76, 00184 Rome (Italy); Ippoliti, E.; Carloni, P. [German Research School for Simulation Sciences, Julich (Germany); Guidoni, L., E-mail: leonardo.guidoni@univaq.it [Università degli Studi di L’Aquila, Dipartimento di Chimica e Materiali, Via Campo di Pile, 67100 L’Aquila (Italy); Pulci, O., E-mail: olivia.pulci@roma2.infn.it [MIFP, NAST, ETSF,CNR INFM-SMC, Universitá di Roma Tor Vergata, Via della Ricerca Scientifica 1, Roma (Italy)

2013-08-15

Highlights: ► We review some theoretical condensed matter ab initio spectroscopic computational techniques. ► We show several applications ranging from 0 to 3 dimensional systems. ► For each system studied, we show which kind of information it is possible to obtain by performing these calculations. -- Abstract: We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study the excited-state properties of a photo-active minimal model molecule for the retinal of rhodopsin, responsible for vision mechanism in animals. We then show a study about spectroscopic properties of Si(1 1 1) surface. Finally we simulate a bulk system: paper, that is mainly made of cellulose, a pseudo-crystalline material representing 40% of annual biomass production in the Earth.

Information-theoretic lengths of Jacobi polynomials

Energy Technology Data Exchange (ETDEWEB)

Guerrero, A; Dehesa, J S [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Granada, Granada (Spain); Sanchez-Moreno, P, E-mail: agmartinez@ugr.e, E-mail: pablos@ugr.e, E-mail: dehesa@ugr.e [Instituto ' Carlos I' de Fisica Teorica y Computacional, Universidad de Granada, Granada (Spain)

2010-07-30

The information-theoretic lengths of the Jacobi polynomials P{sup ({alpha}, {beta})}{sub n}(x), which are information-theoretic measures (Renyi, Shannon and Fisher) of their associated Rakhmanov probability density, are investigated. They quantify the spreading of the polynomials along the orthogonality interval [- 1, 1] in a complementary but different way as the root-mean-square or standard deviation because, contrary to this measure, they do not refer to any specific point of the interval. The explicit expressions of the Fisher length are given. The Renyi lengths are found by the use of the combinatorial multivariable Bell polynomials in terms of the polynomial degree n and the parameters ({alpha}, {beta}). The Shannon length, which cannot be exactly calculated because of its logarithmic functional form, is bounded from below by using sharp upper bounds to general densities on [- 1, +1] given in terms of various expectation values; moreover, its asymptotics is also pointed out. Finally, several computational issues relative to these three quantities are carefully analyzed.

Theoretical optical spectroscopy of complex systems

International Nuclear Information System (INIS)

Conte, A. Mosca; Violante, C.; Missori, M.; Bechstedt, F.; Teodonio, L.; Ippoliti, E.; Carloni, P.; Guidoni, L.; Pulci, O.

2013-01-01

Highlights: ► We review some theoretical condensed matter ab initio spectroscopic computational techniques. ► We show several applications ranging from 0 to 3 dimensional systems. ► For each system studied, we show which kind of information it is possible to obtain by performing these calculations. -- Abstract: We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study the excited-state properties of a photo-active minimal model molecule for the retinal of rhodopsin, responsible for vision mechanism in animals. We then show a study about spectroscopic properties of Si(1 1 1) surface. Finally we simulate a bulk system: paper, that is mainly made of cellulose, a pseudo-crystalline material representing 40% of annual biomass production in the Earth

How Accurately can we Calculate Thermal Systems?

International Nuclear Information System (INIS)

Cullen, D; Blomquist, R N; Dean, C; Heinrichs, D; Kalugin, M A; Lee, M; Lee, Y; MacFarlan, R; Nagaya, Y; Trkov, A

2004-01-01

I would like to determine how accurately a variety of neutron transport code packages (code and cross section libraries) can calculate simple integral parameters, such as K eff , for systems that are sensitive to thermal neutron scattering. Since we will only consider theoretical systems, we cannot really determine absolute accuracy compared to any real system. Therefore rather than accuracy, it would be more precise to say that I would like to determine the spread in answers that we obtain from a variety of code packages. This spread should serve as an excellent indicator of how accurately we can really model and calculate such systems today. Hopefully, eventually this will lead to improvements in both our codes and the thermal scattering models that they use in the future. In order to accomplish this I propose a number of extremely simple systems that involve thermal neutron scattering that can be easily modeled and calculated by a variety of neutron transport codes. These are theoretical systems designed to emphasize the effects of thermal scattering, since that is what we are interested in studying. I have attempted to keep these systems very simple, and yet at the same time they include most, if not all, of the important thermal scattering effects encountered in a large, water-moderated, uranium fueled thermal system, i.e., our typical thermal reactors

Theoretical calculation of fully differential cross sections for electron-impact ionization of hydrogen molecules

International Nuclear Information System (INIS)

Gao Junfang; Madison, D H; Peacher, J L

2006-01-01

We have recently proposed the orientation averaged molecular orbital (OAMO) approximation for calculating fully differential cross sections (FDCS) for electron-impact ionization of molecules averaged over all molecular orientations. Orientation averaged FDCS were calculated for electron-impact ionization of nitrogen molecules using the distorted wave impulse approximation (DWIA) and the molecular three-body distorted wave (M3DW) approximation. In this paper, we use the same methods to examine the FDCS for ionization of hydrogen molecules. It is found that the DWIA yields reasonable results for high-energy incident electrons. While the DWIA breaks down for low-energy electrons, the M3DW gives reasonable results down to incident-electron energies around 35 eV

TDDFT calculations and photoacoustic spectroscopy experiments used to identify phenolic acid functional biomolecules in Brazilian tropical fruits in natura

Science.gov (United States)

Lourenço Neto, M.; Agra, K. L.; Suassuna Filho, J.; Jorge, F. E.

2018-03-01

Time-dependent density functional theory (TDDFT) calculations of electronic transitions have been widely used to determine molecular structures. The excitation wavelengths and oscillator strengths obtained with the hybrid exchange-correlation functional B3LYP in conjunction with the ADZP basis set are employed to simulate the UV-Vis spectra of eight phenolic acids. Experimental and theoretical UV-Vis spectra reported previously in the literature are compared with our results. The fast, sensitive and non-destructive technique of photoacoustic spectroscopy (PAS) is used to determine the UV-Vis spectra of four Brazilian tropical fresh fruits in natura. Then, the PAS along with the TDDFT results are for the first time used to investigate and identify the presence of phenolic acids in the fruits studied in this work. This theoretical method with this experimental technique show to be a powerful and cheap tool to detect the existence of phenolic acids in fruits, vegetables, cereals, and grains. Comparison with high performance liquid chromatography results, when available, is also carried out.

Guided ion beam and theoretical studies of the bond energy of SmS+

Science.gov (United States)

Armentrout, P. B.; Demireva, Maria; Peterson, Kirk A.

2017-12-01

Previous work has shown that atomic samarium cations react with carbonyl sulfide to form SmS+ + CO in an exothermic and barrierless process. To characterize this reaction further, the bond energy of SmS+ is determined in the present study using guided ion beam tandem mass spectrometry. Reactions of SmS+ with Xe, CO, and O2 are examined. Results for collision-induced dissociation processes with all three molecules along with the endothermicity of the SmS+ + CO → Sm+ + COS exchange reaction are combined to yield D0(Sm+-S) = 3.37 ± 0.20 eV. The CO and O2 reactions also yield a SmSO+ product, with measured endothermicities that indicate D0(SSm+-O) = 3.73 ± 0.16 eV and D0(OSm+-S) = 1.38 ± 0.27 eV. The SmS+ bond energy is compared with theoretical values characterized at several levels of theory, including CCSD(T) complete basis set extrapolations using all-electron basis sets. Multireference configuration interaction calculations with explicit spin-orbit calculations along with composite thermochemistry using the Feller-Peterson-Dixon method and all-electron basis sets were also explored for SmS+, and for comparison, SmO, SmO+, and EuO.

Experimental and theoretical study on complexation of Li+ with lithium ionophore VIII

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Novák, V.; Vaňura, P.; Bouř, Petr

2013-01-01

Roč. 144, č. 11 (2013), s. 1607-1611 ISSN 0026-9247 Institutional support: RVO:61388963 Keywords : ionophores * macrocycles * complexation * DFT calculations * structures Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.347, year: 2013

Theoretical study on device efficiency of pulsed liquid jet pump

International Nuclear Information System (INIS)

Gao Chuanchang; Lu Hongqi; Wang Shicheng; Cheng Mingchuan

2001-01-01

The influence of the main factors on device efficiency of pulsed liquid jet pump with gas-liquid piston is analysed, the theoretical equation and its time-averaged solution of pulsed liquid jet pump device efficiency are derived. The theoretical and experimental results show that the efficiency of transmission of energy and mass to use pulsed jet is greatly raised, compared with steady jet, in the same device of liquid jet pump. The calculating results of time-averaged efficiency of pulsed liquid jet pump are approximately in agreement with the experimental results in our and foreign countries

Ab initio calculation of conformation and vibrational spectrum for the pyrosulfate ion

DEFF Research Database (Denmark)

Dyekjær, Jane Dannow; Berg, Rolf W.; Johansen, Helge

2003-01-01

Theoretical calculations have been performed and applied to determine the most likely geometry for the pyrosulfate ion. The main question was to determine as to whether the system has C-2 or C-2, conformation. The present study favors C-2 symmetry. Bond lengths and angles have been calculated for...

A new model for the accurate calculation of natural gas viscosity

Directory of Open Access Journals (Sweden)

Xiaohong Yang

2017-03-01

Full Text Available Viscosity of natural gas is a basic and important parameter, of theoretical and practical significance in the domain of natural gas recovery, transmission and processing. In order to obtain the accurate viscosity data efficiently at a low cost, a new model and its corresponding functional relation are derived on the basis of the relationship among viscosity, temperature and density derived from the kinetic theory of gases. After the model parameters were optimized using a lot of experimental data, the diagram showing the variation of viscosity along with temperature and density is prepared, showing that: ① the gas viscosity increases with the increase of density as well as the increase of temperature in the low density region; ② the gas viscosity increases with the decrease of temperature in high density region. With this new model, the viscosity of 9 natural gas samples was calculated precisely. The average relative deviation between these calculated values and 1539 experimental data measured at 250–450 K and 0.10–140.0 MPa is less than 1.9%. Compared with the 793 experimental data with a measurement error less than 0.5%, the maximum relative deviation is less than 0.98%. It is concluded that this new model is more advantageous than the previous 8 models in terms of simplicity, accuracy, fast calculation, and direct applicability to the CO2 bearing gas samples.

Analytical calculation of heavy quarkonia production processes in computer

International Nuclear Information System (INIS)

Braguta, V V; Likhoded, A K; Luchinsky, A V; Poslavsky, S V

2014-01-01

This report is devoted to the analytical calculation of heavy quarkonia production processes in modern experiments such as LHC, B-factories and superB-factories in computer. Theoretical description of heavy quarkonia is based on the factorization theorem. This theorem leads to special structure of the production amplitudes which can be used to develop computer algorithm which calculates these amplitudes automatically. This report is devoted to the description of this algorithm. As an example of its application we present the results of the calculation of double charmonia production in bottomonia decays and inclusive the χ cJ mesons production in pp-collisions

Surface physics theoretical models and experimental methods

CERN Document Server

Mamonova, Marina V; Prudnikova, I A

2016-01-01

The demands of production, such as thin films in microelectronics, rely on consideration of factors influencing the interaction of dissimilar materials that make contact with their surfaces. Bond formation between surface layers of dissimilar condensed solids-termed adhesion-depends on the nature of the contacting bodies. Thus, it is necessary to determine the characteristics of adhesion interaction of different materials from both applied and fundamental perspectives of surface phenomena. Given the difficulty in obtaining reliable experimental values of the adhesion strength of coatings, the theoretical approach to determining adhesion characteristics becomes more important. Surface Physics: Theoretical Models and Experimental Methods presents straightforward and efficient approaches and methods developed by the authors that enable the calculation of surface and adhesion characteristics for a wide range of materials: metals, alloys, semiconductors, and complex compounds. The authors compare results from the ...

Theoretical calculation of enthalpy of formation of multiconformational molecules: 1,2-ethanediol, propanediols, and glycerol

Science.gov (United States)

Dorofeeva, Olga V.; Suchkova, Taisiya A.

2018-04-01

The gas-phase enthalpies of formation of four molecules with high flexibility, which leads to the existence of a large number of low-energy conformers, were calculated with the G4 method to see whether the lowest energy conformer is sufficient to achieve high accuracy in the computed values. The calculated values were in good agreement with the experiment, whereas adding the correction for conformer distribution makes the agreement worse. The reason for this effect is a large anharmonicity of low-frequency torsional motions, which is ignored in the calculation of ZPVE and thermal enthalpy. It was shown that the approximate correction for anharmonicity estimated using a free rotor model is of very similar magnitude compared with the conformer correction but has the opposite sign, and thus almost fully compensates for it. Therefore, the common practice of adding only the conformer correction is not without problems.

Experimental and theoretical investigations of structural and optical properties of CIGS thin films

Energy Technology Data Exchange (ETDEWEB)

Chandramohan, M., E-mail: chandramohan59@yahoo.co.in [Department of Physics, Park college of Engineering and Tecknology, Coimbatore-641 659 (India); Velumani, S., E-mail: vels64@yahoo.com [Centro de Investigacion y de Estudios Avanzados del I.P.N.(CINVESTAV), Av. Instituto Politecnico Nacional 2508 Col. San Pedro Zacatenco 07360, Mexico D.F (Mexico); Venkatachalam, T., E-mail: atvenkatachalam@yahoo.com [Department of Physics, Coimbatore Institute of Technology, Coimbatore-14. India (India)

2010-10-25

Experimental and theoretical studies of the structural and optical properties of Copper Indium Gallium diSelenide thin films have been performed. Thin films of CIGS were deposited on glass substrates by chemical bath deposition. From the XRD results of the films, it is found that the films are of chalcopyrite type structure. The lattice parameter were determined as a = 5.72 A and c = 11.462 A. The optical properties of the thin films were carried out with the help of spectrophotometer. First principles density functional theory calculations of the band structure, density of states and effective masses of electrons and holes of the CIGS crystals have been done by computer simulations. The experimental data and theoretically calculated data have demonstrated good agreement.

TINTE. Nuclear calculation theory description report

Energy Technology Data Exchange (ETDEWEB)

Gerwin, H.; Scherer, W.; Lauer, A. [Forschungszentrum Juelich GmbH (DE). Institut fuer Energieforschung (IEF), Sicherheitsforschung und Reaktortechnik (IEF-6); Clifford, I. [Pebble Bed Modular Reactor (Pty) Ltd. (South Africa)

2010-01-15

The Time Dependent Neutronics and Temperatures (TINTE) code system deals with the nuclear and the thermal transient behaviour of the primary circuit of the High-temperature Gas-cooled Reactor (HTGR), taking into consideration the mutual feedback effects in twodimensional axisymmetric geometry. This document contains a complete description of the theoretical basis of the TINTE nuclear calculation, including the equations solved, solution methods and the nuclear data used in the solution. (orig.)

Structural comparison of 1{beta}-Methylcarbapenem, Carbapenem and Penem: NMR studies and theoretical calculations

Energy Technology Data Exchange (ETDEWEB)

Sunagawa, M.; Sasaki, A.; Igarashi, J.-E.; Nishimura, T. [Research Center, Sumitomo Pharmaceuticals Co., Ltd., 3-1-98 Kasugadenaka, Konohanaku, Osaka (Japan)

1998-04-01

Structural comparisons of meropenem (1), desmethyl meropenem (2) and the penem analogue (3) which contain the same side chains at both C-2 and C-6 were performed using {sup 1}H NMR measurements together with 3-21G* level of ab initio MO and molecular mechanics calculations. The ab initio MO calculations reproduced the skeletons of these strained {beta}-lactam rings in good agreement with the crystallographic data. {sup 1}H NMR measurements in aqueous solution together with molecular modeling studies indicated that there were conformational differences of the C-2 and C-6 side chains in this series of compounds. These observations suggested that the conformational differences could affect their biological activities. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

Structural comparison of 1β-Methylcarbapenem, Carbapenem and Penem: NMR studies and theoretical calculations

International Nuclear Information System (INIS)

Sunagawa, M.; Sasaki, A.; Igarashi, J.-E.; Nishimura, T.

1998-01-01

Structural comparisons of meropenem (1), desmethyl meropenem (2) and the penem analogue (3) which contain the same side chains at both C-2 and C-6 were performed using 1 H NMR measurements together with 3-21G* level of ab initio MO and molecular mechanics calculations. The ab initio MO calculations reproduced the skeletons of these strained β-lactam rings in good agreement with the crystallographic data. 1 H NMR measurements in aqueous solution together with molecular modeling studies indicated that there were conformational differences of the C-2 and C-6 side chains in this series of compounds. These observations suggested that the conformational differences could affect their biological activities. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

A theoretical study on the mechanism of electronic to vibrational energy transfer in Hg/3P/ + CO

Science.gov (United States)

Kato, S.; Jaffe, R. L.; Komornicki, A.; Morokuma, K.

1983-01-01

The mechanism of electronic-to-vibrational (E-V) energy transfer in Hg(3P) + CO collisions has been studied theoretically. The configuration interaction (CI) method was employed to calculate potential energy surfaces of the collision system. A simplified theoretical model, based on the reaction coordinate concept and the calculated potential energy characteristics, was used to discuss the mechanism of the singlet-triplet transition and the energy disposal in the collision. The results obtained were that: (a) the quenching process processed via a collision complex mechanism; and that (b) the triplet-singlet transition occurs near the collinear geometry. A model classical trajectory calculation gives a product CO vibrational distribution in good agreement with the experimental result.

Initialization bias suppression in iterative Monte Carlo calculations: benchmarks on criticality calculation

International Nuclear Information System (INIS)

Richet, Y.; Jacquet, O.; Bay, X.

2005-01-01

The accuracy of an Iterative Monte Carlo calculation requires the convergence of the simulation output process. The present paper deals with a post processing algorithm to suppress the transient due to initialization applied on criticality calculations. It should be noticed that this initial transient suppression aims only at obtaining a stationary output series, then the convergence of the calculation needs to be guaranteed independently. The transient suppression algorithm consists in a repeated truncation of the first observations of the output process. The truncation of the first observations is performed as long as a steadiness test based on Brownian bridge theory is negative. This transient suppression method was previously tuned for a simplified model of criticality calculations, although this paper focuses on the efficiency on real criticality calculations. The efficiency test is based on four benchmarks with strong source convergence problems: 1) a checkerboard storage of fuel assemblies, 2) a pin cell array with irradiated fuel, 3) 3 one-dimensional thick slabs, and 4) an array of interacting fuel spheres. It appears that the transient suppression method needs to be more widely validated on real criticality calculations before any blind using as a post processing in criticality codes

Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules

Science.gov (United States)

Galván, Jorge E.; Gil, Diego M.; Lanús, Hernán E.; Altabef, Aida Ben

2015-02-01

The fourth member of the series of compounds of the type POX3 with X = I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X = F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X = F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO-LUMO analysis.

Intramolecular hydrogen bonding in N-salicylideneaniline: FT-IR spectrum and quantum chemical calculations

Science.gov (United States)

Moosavi-Tekyeh, Zainab; Dastani, Najmeh

2015-12-01

FT-IR and FT-Raman spectra of N-salicylideneaniline (SAn) and its deuterated analogue (D-SAn) are recorded, and the theoretical calculations are performed on their molecular structures and vibrational frequencies. The same calculations are performed for SAn in different solutions using the polarizable conductor continuum model (CPCM) method. Comparisons between the spectra obtained and the corresponding theoretical calculations are used to assign the vibrational frequencies for these compounds. The spectral behavior of SAn upon deuteration is also used to distinguish the positions of OH vibrational frequencies. The hydrogen bond strength of SAn is investigated by applying the atoms-in-molecules (AIM) theory, natural bond orbital (NBO) analysis, and geometry calculations. The harmonic vibrational frequencies of SAn are calculated at B3LYP and X3LYP levels of theory using 6-31G*, 6-311G**, and 6-311++G** basis sets. The AIM results support a medium hydrogen bonding in SAn. The observed νOH/νOD and γOH/γOD for SAn appear at 2940/2122 and 830/589 cm-1, respectively.

The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations

Science.gov (United States)

Paula Leite, Rodolfo; Freitas, Rodrigo; Azevedo, Rodolfo; de Koning, Maurice

2016-11-01

The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle. Here, in addition to computing the previously unknown coefficients B11 through B13, we assess its applicability as a reference system in fluid-phase free-energy calculations using molecular simulation techniques. Our results demonstrate that, although the UF model itself is too soft, appropriately scaled Uhlenbeck-Ford (sUF) models provide robust reference systems that allow accurate fluid-phase free-energy calculations without the need for an intermediate reference model. Indeed, in addition to the accuracy with which their free energies are known and their convenient scaling properties, the fluid is the only thermodynamically stable phase for a wide range of sUF models. This set of favorable properties may potentially put the sUF fluid-phase reference systems on par with the standard role that harmonic and Einstein solids play as reference systems for solid-phase free-energy calculations.

Theoretical study of the electronic structure of KLi molecule: Adiabatic and diabatic potential energy curves and dipole moments

Energy Technology Data Exchange (ETDEWEB)

Dardouri, Riadh, E-mail: dardouririad@yahoo.fr [Laboratoire de Physique Quantique, Faculte des Sciences de Monastir, Avenue de l' Environnement, 5019 Monastir (Tunisia); Habli, Hela [Laboratoire de Physique Quantique, Faculte des Sciences de Monastir, Avenue de l' Environnement, 5019 Monastir (Tunisia); Oujia, Brahim; Gadea, Florent Xavier [Laboratoire de Chimie et Physique Quantique, UMR 5626 du CNRS, Universite de Toulouse, UPS, 118 route de Narbonne, 31062 Toulouse Cedex 4 (France)

2012-05-03

Graphical abstract: We present the resulting 12 {sup 1}{Sigma}{sup +} diabatic potential energy curves where they are labeled D{sub 1} for the ionic Li{sup -}K{sup +} and D{sub 2} to D{sub 12} for other. Highlights: Black-Right-Pointing-Pointer Our ab initio study has been conducted for 48 electronic states of LiK molecule. Black-Right-Pointing-Pointer We use pseudo-potential for the core and large basis sets for the Rydberg states. Black-Right-Pointing-Pointer The calculations rely on ab initio pseudo-potential and full valence CI approaches. Black-Right-Pointing-Pointer Diabatic potentials are analyzed, revealing the strong imprint of the ionic {sup 1}{Sigma}{sup +} state. - Abstract: For all states dissociating below the ionic limit Li{sup -}K{sup +}, we perform an adiabatic and diabatic study for {sup 1}{Sigma}{sup +} electronic states dissociating into K (4s, 4p, 4d, 5s, 5p, 5d, 6s) + Li (2s, 2p, 3s). Furthermore, we present the adiabatic results for the 1-11 {sup 3}{Sigma}, 1-8 {sup 1,3}{Pi} and 1-4 {sup 1,3}{Delta} states. The present calculations on the KLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. The calculations rely on an ab initio pseudo-potential, Core Polarization Potential operators for the core-valence correlation and full valence CI approaches, combined to an efficient diabatization procedure. For the low-lying states, our spectroscopic constants and vibrational level spacing are in good agreement with the available experimental data. Diabatic potentials and permanent dipole moments are analyzed, revealing the strong imprint of the ionic state in the {sup 1}{Sigma}{sup +} adiabatic states.

On the electric dipole moments of small sodium clusters from different theoretical approaches

Energy Technology Data Exchange (ETDEWEB)

Aguado, Andres, E-mail: aguado@metodos.fam.cie.uva.es [Departamento de Fisica Teorica, Atomica, y Optica, Universidad de Valladolid (Spain); Largo, Antonio, E-mail: alargo@qf.uva.es [Departamento de Quimica Fisica y Quimica Inorganica, Universidad de Valladolid (Spain); Vega, Andres, E-mail: vega@fta.uva.es [Departamento de Fisica Teorica, Atomica, y Optica, Universidad de Valladolid (Spain); Balbas, Luis Carlos, E-mail: balbas@fta.uva.es [Departamento de Fisica Teorica, Atomica, y Optica, Universidad de Valladolid (Spain)

2012-05-03

contribution of the core electrons to the electric dipole moments. Our new geometries possess significantly smaller electric dipole moments than previous density functional results, mostly when combined with the van der Waals exchange-correlation functional. However, although the agreement with experiment clearly improves upon previous calculations, the theoretical dipole moments are still about one order of magnitude larger than the experimental values, suggesting that the correct global minimum structures have not been located yet.

Ab-initio ZORA calculations

NARCIS (Netherlands)

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

Theoretical thermal dosimetry produced by an annular phased array system in CT-based patient models

International Nuclear Information System (INIS)

Paulsen, K.D.; Strohbehn, J.W.; Lynch, D.R.

1984-01-01

Theoretical calculations for the specific absorption rate (SAR) and the resulting temperature distributions produced by an annular phased array (APA) type system are made. The finite element numerical method is used in the formulation of both the electromagnetic (EM) and the thermal boundary value problems. A number of detailed patient models based on CT-scan data from the pelvic, visceral, and thoracic regions are generated to stimulate a variety of tumor locations and surrounding normal tissues. The SAR values from the EM solution are input into the bioheat transfer equation, and steady-rate temperature distributions are calculated for a wide variety of blood flow rates. Based on theoretical modeling, the APA shows no preferential heating of superficial over deep-seated tumors. However, in most cases satisfactory thermal profiles (therapeutic volume near 60%) are obtained in all three regions of the human trunk only for tumors with little or no blood flow. Unsatisfactory temperature patterns (therapeutic volume <50%) are found for tumors with moderate to high perfusion rates. These theoretical calculations should aid the clinician in the evaluation of the effectiveness of APA type devices in heating tumors located in the trunk region

Theoretical studies on core-level spectra of solids

International Nuclear Information System (INIS)

Kotani, Akio

1995-01-01

I present a review on theoretical studies of core-level spectra (CLS) in solids. In CLS, the dynamical response of outer electrons to a core hole is reflected through the screening of core hole potential. Impurity Anderson model (IAM) or cluster model is successfully applied to the analysis of X-ray photoemission spectra (XPS) and X-ray absorption spectra (XAS) in f and d electron systems, where the f and d electron states are hybridized with the other valence or conduction electron states. The effect of the core-hole potential in the final state of XPS and XAS plays an important role, as well as the solid state hybridization and intra-atomic multiplet coupling effects. As typical examples, the calculated results for XPS of rare-earth compounds and transition metal compounds are shown, and some discussions are given. As a subject of remarkable progress with high brightness synchrotron radiation sources, I discuss some theoretical aspects of X-ray emission spectra (XES) and their resonant enhancement at the X-ray absorption threshold. Some experimental data and their theoretical analysis are also given. (author)

Verifying seismic design of nuclear reactors by testing. Volume 2: appendix, theoretical discussions

International Nuclear Information System (INIS)

1979-01-01

Theoretical discussions on seismic design testing are presented under the following appendix headings: system functions, pulse optimization program, system identification, and motion response calculations from inertance measurements of a nuclear power plant

Synthesis, characterization and DFT calculations of electronic and optical properties of CaMoO{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Bouzidi, Chaker, E-mail: bouzidtc@yahoo.fr [Laboratoire de Physico-chimie des Matériaux Minéraux et leurs Applications, Centre National des Recherches en Sciences des Matériaux, BP No.73, 8027 Soliman (Tunisia); Horchani-Naifer, Karima; Khadraoui, Zied [Laboratoire de Physico-chimie des Matériaux Minéraux et leurs Applications, Centre National des Recherches en Sciences des Matériaux, BP No.73, 8027 Soliman (Tunisia); Elhouichet, Habib [Laboratoire de Physico-chimie des Matériaux Minéraux et leurs Applications, Centre National des Recherches en Sciences des Matériaux, BP No.73, 8027 Soliman (Tunisia); Département de Physique, Faculté des Sciences de Tunis, Université de Tunis-ElManar ElManar, 2092 Tunis (Tunisia); Ferid, Mokhtar [Laboratoire de Physico-chimie des Matériaux Minéraux et leurs Applications, Centre National des Recherches en Sciences des Matériaux, BP No.73, 8027 Soliman (Tunisia)

2016-09-15

The electronic and optical properties of calcium molybdate (CaMoO{sub 4}) have been determined by X-ray diffraction, spectroscopic measurements and calculations of energy-band structures, density of states, and optical response functions by density functional theory. The chemical bonding analysis indicates that Mo–O bonds exhibit more covalent character than the Ca–O bond. The linear photon-energy-dependent dielectric functions, conductivity, refractive index, reflectivity and extinction coefficients were investigated and analyzed. The results are in agreement with previous theoretical works and the experimental data. Reflectivity spectra revealed that the CaMoO{sub 4} promises as good coating materials in the energy region of 9.3–11.6 eV with reflectivity larger than 75%.

Theoretical investigation of the long-lived metastable AlO{sup 2+} dication in gas phase

Energy Technology Data Exchange (ETDEWEB)

Sghaier, Onsi [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Abdallah, Hassan H. [Computational Nanotechnology Research Lab. CNRL, Salahaddin University, 44001 Erbil (Iraq); Department of Chemistry, College of Education, Salahaddin University, 44001 Erbil (Iraq); Abdullah, Hewa Y. [Computational Nanotechnology Research Lab. CNRL, Salahaddin University, 44001 Erbil (Iraq); Department of Physics, College of Education, Salahaddin University, 44001 Erbil (Iraq); Jaidane, Nejm Eddine [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications – LSAMA, Université de Tunis, Tunis (Tunisia); Al Mogren, Muneerah Mogren [Chemistry Department, Faculty of Science, King Saud University, PO Box 2455, Riyadh 11451 (Saudi Arabia); Hochlaf, Majdi, E-mail: hochlaf@univ-mlv.fr [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France)

2016-09-30

Highlights: • Theoretical investigation of gas-phase molecular species AlO{sup 2+}. • Spectroscopic parameters of this dication in its electronic ground and exited states. • Theoretical double ionization spectrum of AlO. - Abstract: We report the results of a detailed theoretical study of the electronic ground and excited states of the gas-phase doubly charged ion AlO{sup 2+} using high-level ab initio computer calculations. Both standard and explicitly correlated methods were used to calculate their potential energy curves and spectroscopic parameters. These computations show that the ground state of AlO{sup 2+} is X{sup 2}Π. The internuclear equilibrium distance of AlO{sup 2+}(X{sup 2}Π) is computed 1.725 Å. We also deduced the adiabatic double ionization and charge stripping energies of AlO to be about 27.45 eV and 17.80 eV, respectively.

The Atmospherically Important Reaction of Hydroxyl Radicals with Methyl Nitrate: A Theoretical Study Involving the Calculation of Reaction Mechanisms, Enthalpies, Activation Energies, and Rate Coefficients.

Science.gov (United States)

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.

Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds

International Nuclear Information System (INIS)

Khenata, R.; Sahnoun, M.; Baltache, H.; Rerat, M.; Reshak, Ali H.; Al-Douri, Y.; Bouhafs, B.

2005-01-01

Theoretical studies of structural, elastic and electronic properties of spinel MgAl 2 O 4 and ZnAl 2 O 4 oxides are presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, and its pressure derivative. The band structure, density of states, pressure coefficients of energy gaps and elastic constants are also given. We present a detailed comparison with available experimental data and previous calculations. Good agreement is found

MCNP HPGe detector benchmark with previously validated Cyltran model.

Science.gov (United States)

Hau, I D; Russ, W R; Bronson, F

2009-05-01

An exact copy of the detector model generated for Cyltran was reproduced as an MCNP input file and the detection efficiency was calculated similarly with the methodology used in previous experimental measurements and simulation of a 280 cm(3) HPGe detector. Below 1000 keV the MCNP data correlated to the Cyltran results within 0.5% while above this energy the difference between MCNP and Cyltran increased to about 6% at 4800 keV, depending on the electron cut-off energy.

Some theoretical aspects of electron and photon dosimetry

International Nuclear Information System (INIS)

Seltzer, S.M.; Hubbell, J.H.; Berger, M.J.

1978-01-01

The dosimetry standardization programme at the National Bureau of Standards (NBS) has a number of theoretical components. These include the compilation of standard cross-section data sets, the theoretical analysis of detector response to various radiations, the spectral and directional characterization of radiation sources, and the determination of absorbed-dose distributions in irradiated media. This paper describes recent results, with emphasis on photon and electron dosimetry. A discussion is given of some recent developments pertaining to photon attenuation coefficients and electron stopping powers. Response functions are presented for intrinsic germanium detectors (used to measure the output of diagnostic X-ray machines) and for sodium iodide detectors (used to measure the spectral characteristics of one of the NBS 60 Co irradiation facilities). As examples of source characterization, calculations are described pertaining to the passage of high-energy electron beams through foils. Consideration is given to thin foils used to spread the electron beam, and to thick foils used as bremsstrahlung converters. The results include the energy spectra and angular distributions of the transmitted electrons and emergent bremsstrahlung photons. An example of the calculation of absorbed-dose distributions is given for irradiation of a carbon phantom by a 60 Co gamma-ray beam. (author)

Graph theoretical models for calculating the reliablility of power plants. Pt. 4

International Nuclear Information System (INIS)

Vetterkind, D.W.

1978-01-01

With the aid of mathematical formalisms from the theory of stochastical networks, approximation equations are derived for the expectation value as well as for the scattering of period-related availability of series systems consisting of deteriorating and/or non-deteriorating components. In this context, successive operating times of deteriorating components are described by the time-dependent Poisson process while successive operating times of non-deteriorating components are described by the time-independent Poisson process. In addition provision is made in the model to include in the calculation an existing trend of the expectation value of components successive failure times. (orig./RW) [de

Reconstruction calculation of pin power for ship reactor core

International Nuclear Information System (INIS)

Li Haofeng; Shang Xueli; Chen Wenzhen; Wang Qiao

2010-01-01

Aiming at the limitation of the software that pin power distribution for ship reactor core was unavailable, the calculation model and method of the axial and radial pin power distribution were proposed. Reconstruction calculations of pin power along axis and radius was carried out by bicubic and bilinear interpolation and cubic spline interpolation, respectively. The results were compared with those obtained by professional reactor physical soft with fine mesh difference. It is shown that our reconstruction calculation of pin power is simple and reliable as well as accurate, which provides an important theoretic base for the safety analysis and operating administration of the ship nuclear reactor. (authors)

Calculation of the band gap energy of ionic crystals

International Nuclear Information System (INIS)

Aguado, A.; Lopez, J.M.; Alonso, J.A.; Ayuela, A.; Rivas S, J.F.; Berrondo, M.

1998-01-01

The band gap of alkali halides, alkaline-earth oxides, Al 2 O 3 and SiO 2 crystals has been calculated using the perturbed-ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between the total energies of appropriate electronic states of the crystal, both at the HF level and with inclusion of Coulomb correlation effects. The results compare well with experimental band gap energies and with other theoretical calculations, suggesting that the picture of bonding and excitation given by the model can be useful in ionic materials. (Author)

Experimental and theoretical Compton profiles of Be, C and Al

Energy Technology Data Exchange (ETDEWEB)

Aguiar, Julio C., E-mail: jaguiar@arn.gob.a [Autoridad Regulatoria Nuclear, Av. Del Libertador 8250, C1429BNP, Buenos Aires (Argentina); Instituto de Fisica ' Arroyo Seco' , Facultad de Ciencias Exactas, U.N.C.P.B.A., Pinto 399, 7000 Tandil (Argentina); Di Rocco, Hector O. [Instituto de Fisica ' Arroyo Seco' , Facultad de Ciencias Exactas, U.N.C.P.B.A., Pinto 399, 7000 Tandil (Argentina); Arazi, Andres [Laboratorio TANDAR, Comision Nacional de Energia Atomica, Av. General Paz 1499, 1650 San Martin, Buenos Aires (Argentina)

2011-02-01

The results of Compton profile measurements, Fermi momentum determinations, and theoretical values obtained from a linear combination of Slater-type orbital (STO) for core electrons in beryllium; carbon and aluminium are presented. In addition, a Thomas-Fermi model is used to estimate the contribution of valence electrons to the Compton profile. Measurements were performed using monoenergetic photons of 59.54 keV provided by a low-intensity Am-241 {gamma}-ray source. Scattered photons were detected at 90{sup o} from the beam direction using a p-type coaxial high-purity germanium detector (HPGe). The experimental results are in good agreement with theoretical calculations.

Calculation of positron characteristics for elements of the periodic table

International Nuclear Information System (INIS)

Campillo Robles, J M; Ogando, E; Plazaola, F

2011-01-01

Positron characteristics have been calculated in bulk and monovacancies for most of the elements of the periodic table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the solid, and different parametrizations for the positron enhancement factor and correlation energy. As it is known, positron lifetimes in bulk show a periodic behaviour with atomic number. These calculations also confirm that monovacancy lifetimes follow the same behaviour. The results obtained have been compared with selected experimental lifetime data, which confirms the calculated theoretical trends. Positron binding energies to a monovacancy have been calculated also for most of the elements of the periodic table. The binding energy shows a periodic behaviour with atomic number too.

Radiation damage calculations for compound materials

International Nuclear Information System (INIS)

Greenwood, L.R.

1990-01-01

This paper reports on the SPECOMP computer code, developed to calculate neutron-induced displacement damage cross sections for compound materials such as alloys, insulators, and ceramic tritium breeders for fusion reactors. These new calculations rely on recoil atom energy distributions previously computed with the DISCS computer code, the results of which are stored in SPECTER computer code master libraries. All reaction channels were considered in the DISCS calculations and the neutron cross sections were taken from ENDF/B-V. Compound damage calculations with SPECOMP thus do not need to perform any recoil atom calculations and consequently need no access to ENDF or other neutron data bases. The calculations proceed by determining secondary displacements for each combination of recoil atom and matrix atom using the Lindhard partition of the recoil energy to establish the damage energy

Theoretical particle physics

International Nuclear Information System (INIS)

Gottlieb, S.A.

1990-05-01

My research in lattice gauge theory during the past year is described. Several projects were completed dealing with QCD simulations including dynamical fermions. Under the DOE Grand Challenge program, a large scale calculation of the QCD spectrum with two light flavors of dynamical staggered quarks was carried out. This calculation is one of the most significant efforts to data to take into account the effects of dynamical fermions. Smaller lattice spacing and lighter quark masses were used than in previous attempts. QCD thermodynamics was studied on the ST-100 array processor and on an ETA supercomputer at the John von Neumann Supercomputer Center. On the ST-100, a study with two flavors of dynamical staggered quarks with am q = 0.025 and 0.0125 was carried out on a 12 3 x 8 lattice. These results give a rough estimate of the crossover couplings where we see the restoration of chiral symmetry. A study of QCD with dynamical Wilson fermions was carried out with N t = 4 to try to bring the study of QCD with dynamical Wilson fermions to the level that has been attained with staggered fermions over the past two years. We have calculated screening lengths to elucidate the properties of the high temperature phase. In the pure gluon theory, claims that the finite temperature deconfinement transition is second order, rather than first order, were investigated using a finite size scaling analysis. Our results support a first order transition. Finally, work was done to port computer code to new environments involving parallelism in order to pursue more ambitious calculations on more powerful hardware than the ST-100 and ETA10 used for the calculations reported here

Computational Modeling and Theoretical Calculations on the Interactions between Spermidine and Functional Monomer (Methacrylic Acid in a Molecularly Imprinted Polymer

Directory of Open Access Journals (Sweden)

Yujie Huang

2015-01-01

Full Text Available This paper theoretically investigates interactions between a template and functional monomer required for synthesizing an efficient molecularly imprinted polymer (MIP. We employed density functional theory (DFT to compute geometry, single-point energy, and binding energy (ΔE of an MIP system, where spermidine (SPD and methacrylic acid (MAA were selected as template and functional monomer, respectively. The geometry was calculated by using B3LYP method with 6-31+(d basis set. Furthermore, 6-311++(d, p basis set was used to compute the single-point energy of the above geometry. The optimized geometries at different template to functional monomer molar ratios, mode of bonding between template and functional monomer, changes in charge on natural bond orbital (NBO, and binding energy were analyzed. The simulation results show that SPD and MAA form a stable complex via hydrogen bonding. At 1 : 5 SPD to MAA ratio, the binding energy is minimum, while the amount of transferred charge between the molecules is maximum; SPD and MAA form a stable complex at 1 : 5 molar ratio through six hydrogen bonds. Optimizing structure of template-functional monomer complex, through computational modeling prior synthesis, significantly contributes towards choosing a suitable pair of template-functional monomer that yields an efficient MIP with high specificity and selectivity.

On the acceptor-related photoluminescence spectra of GaAs quantum-wire microcrystals: A model calculation

International Nuclear Information System (INIS)

Oliveira, L.E.; Porras Montenegro, N.; Latge, A.

1992-07-01

The acceptor-related photoluminescence spectrum of a GaAs quantum-wire microcrystal is theoretically investigated via a model calculation within the effective-mass approximation, with the acceptor envelope wave functions and binding energies calculated through a variational procedure. Typical theoretical photoluminescence spectra show two peaks associated to transitions from the n = 1 conduction subband electron gas to acceptors at the on-center and on-edge positions in the wire in good agreement with the recent experimental results by Hirum et al. (Appl. Phys. Lett. 59, 431 (1991)). (author). 14 refs, 3 figs

Theoretical investigation on the magnetic and electric properties in TbSb compound through an anisotropic microscopic model

Energy Technology Data Exchange (ETDEWEB)

Ranke, P. J. von, E-mail: von.ranke@uol.com.br; Ribeiro, P. O.; Alho, B. P.; Alvarenga, T. S. T.; Nobrega, E. P.; Caldas, A.; Sousa, V. S. R.; Lopes, P. H. O.; Oliveira, N. A. de [Instituto de Física, Universidade do Estado do Rio de Janeiro–UERJ, Rua São Francisco Xavier, 524, 20550-013 Rio de Janeiro (RJ) (Brazil); Carvalho, A. Magnus G. [Laboratório Nacional de Luz Síncrotron, CNPEM, 13083-970 Campinas, São Paulo (Brazil)

2016-05-14

We report the strong correlations between the magnetoresistivity and the magnetic entropy change in the cubic antiferromagnetic TbSb compound. The theoretical investigation was performed through a microscopic model which takes into account the crystalline electrical field anisotropy, exchange coupling interactions between the up and down magnetic sublattices, and the Zeeman interaction. The easy magnetization directions changes from 〈001〉 to 〈110〉 and then to 〈111〉 observed experimentally was successfully theoretically described. Also, the calculation of the temperature dependence of electric resistivity showed good agreement with the experimental data. Theoretical predictions were calculated for the temperature dependence of the magnetic entropy and resistivity changes upon magnetic field variation. Besides, the difference in the spin up and down sublattices resistivity was investigated.

Theoretical investigations of fuel behavior during LOCA and ATWS

International Nuclear Information System (INIS)

Meyder, R.; Unger, H.

1976-01-01

The program system SSYST has been improved. The results of the SSYST-FRAP comparison calculations showed good agreement. In both programs, for instance, ballooning at the hottest spot occurs almost at the same time (appr 8 s). The calculation of the experiments of IRB on ballooning led also to a qualitative good agreement of experimental and theoretical results. The parameters in Nortons creep law are quantitatively not yet satisfactory. Gas gap flow equalizes axial pressure difference already at small gaps. The method of 'Moment Matching' for the statistical analysis needs considerably less computer time than 'Monte Carlo' method, and differs only slightly in expected values and variances. (orig./RW) [de

Theoretical evaluation of matrix effects on trapped atomic levels

Energy Technology Data Exchange (ETDEWEB)

Das, G.P.; Gruen, D.M.

1986-06-01

We suggest a theoretical model for calculating the matrix perturbation on the spectra of atoms trapped in rare gas systems. The model requires the ''potential curves'' of the diatomic system consisting of the trapped atom interacting with one from the matrix and relies on the approximation that the total matrix perturbation is a scalar sum of the pairwise interactions with each of the lattice sites. Calculations are presented for the prototype systems Na in Ar. Attempts are made to obtain ab initio estimates of the Jahn-Teller effects for excited states. Comparison is made with our recent Matrix-Isolation Spectroscopic (MIS) data. 10 refs., 3 tabs.

Theoretical evaluation of matrix effects on trapped atomic levels

International Nuclear Information System (INIS)

Das, G.P.; Gruen, D.M.

1986-06-01

We suggest a theoretical model for calculating the matrix perturbation on the spectra of atoms trapped in rare gas systems. The model requires the ''potential curves'' of the diatomic system consisting of the trapped atom interacting with one from the matrix and relies on the approximation that the total matrix perturbation is a scalar sum of the pairwise interactions with each of the lattice sites. Calculations are presented for the prototype systems Na in Ar. Attempts are made to obtain ab initio estimates of the Jahn-Teller effects for excited states. Comparison is made with our recent Matrix-Isolation Spectroscopic (MIS) data. 10 refs., 3 tabs

Recent evolution of theoretical models in inner shell photoionization

International Nuclear Information System (INIS)

Combet Farnoux, F.

1978-01-01

This paper is a brief review of various atomic theoretical models recently developed to calculate photoionization cross sections in the low energy range (from the far ultraviolet to the soft X ray region). For both inner and outer shells concerned, we emphasize the necessity to go beyond the independent particle models by means of the introduction of correlation effects in both initial and final states. The basic physical ideas of as elaborated models as Random Phase Approximation with exchange, Many Body Perturbation Theory and R matrix Theory are outlined and summarized. As examples, the results of some calculations are shown and compared with experiment

Theoretical calculation on a compound formed by methyl alcohol and simmondsin

Directory of Open Access Journals (Sweden)

İzzet KARA

2016-12-01

Full Text Available Etheric oil results from the esterification reactions of oil acids with alcohols. In these reactions, one molecule water (H2O is composed of H× protons from oil acids and OH- groups which separated from alcohol. Etheric oil is commonly used in food industry, perfume industry and medicine. From this perspective, we need to know physical properties of etheric oil as well as chemical properties. In this study, the highest occupied molecular orbital (HOMO energies, the lowest unoccupied molecular orbital (LUMO energies, the electronic properties (total energy, electronegativity, chemical hardness and softness, NBO analysis and thermodynamic parameters of a compound formed by methyl alcohol and simmondsin have been performed by using Gaussian 09W program. The structural and spectroscopic data of the molecule in the ground state have been calculated by using density functional method (DFT/B3LYP with the 6-31++G(d,p basis set.

No further gain can be achieved by calculating Disease Activity Score in 28 joints with high-sensitivity assay of C-reactive protein because of high intraindividual variability of C-reactive protein: A cross-sectional study and theoretical consideration.

Science.gov (United States)

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.

Theoretical investigation of a travelling-wave rf gun

International Nuclear Information System (INIS)

Gao, J.

1991-12-01

A travelling-wave type rf gun (TW gun) is investigated theoretically. Analytical formulae concerning energy gain, energy spread, and transverse emittance are derived. After showing the corresponding formulae for the standing-wave rf gun (SW gun), comparisons are made between the two types of rf gun. Finally, some numerical results are calculated to demonstrate further the behaviours of the TW gun, and to compare with those from analytical formulae. (author) 11 refs.; 27 figs

Theoretically nanoscale study on ionization of muscimol nano drug in aqueous solution

Directory of Open Access Journals (Sweden)

Farhoush Kiani

2015-03-01

Full Text Available In the present work, acid dissociation constant (pKa values of muscimol derivatives were calculated using the Density Functional Theory (DFT method. In this regard, free energy values of neutral, protonated and deprotonated species of muscimol were calculated in water at the B3LYP/6-31G(d basis sets. The hydrogen bond formation of all species had been analyzed using the Tomasi's method. It was revealed that the theoretically calculated pKa values were in a good agreement with the existing experimental pKa values, which were determined from capillary electrophoresis, potentiometric titration and UV-visible spectrophotometric measurements.

Elementary calculation of the shutdown delay of a pile; Calcul elementaire de la periode d'extinction d'une pile

Energy Technology Data Exchange (ETDEWEB)

Yvon, J

1949-04-01

This study analyzes theoretically the progress of the shutdown of a nuclear pile (reactor) when a cadmium rod is introduced instantaneously. For simplification reasons, the environment of the pile is considered as homogenous and only thermal neutrons are considered (delayed neutrons are neglected). Calculation is made first for a plane configuration (plane vessel, plane multiplier without reflector, and plane multiplier with reflector), and then for a cylindrical configuration (multiplier without reflector, multiplier with infinitely thick reflector, finite cylindrical piles without reflector and with reflector). The self-sustain conditions are calculated for each case and the multiplication length and the shutdown delay are deduced. (J.S.)

Propagation of shock waves in elastic solids caused by cavitation microjet impact. I: Theoretical formulation.

Science.gov (United States)

Zhong, P; Chuong, C J

1993-07-01

To understand the physical process of the impingement of cavitation microjet and the resultant shock wave propagation in an elastic solid, a theoretical model using geometrical acoustics was developed. Shock waves induced in both the jet head (water) and the solid were analyzed during a tri-supersonic impact configuration when the contact edge between the jet head and the elastic boundary expands faster than the longitudinal wave speed in the solid. Impact pressure at the boundary was solved using continuity conditions along the boundary normal. Reflection and refraction of shock waves from a solid-water interface were also included in the model. With this model, the impact pressure at the solid boundary and the stress, strain as well as velocity discontinuities at the propagating shock fronts were calculated. A comparison with results from previous studies shows that this model provides a more complete and general solution for the jet impact problem.

Calculating Parameters of Chip Formation and Cutting Forces of Plastic Materials

Directory of Open Access Journals (Sweden)

S. V Grubyi

2017-01-01

Full Text Available In addition to the kinematics and geometric parameters of the tool, parameters of chip formation and cutting forces lay the groundwork for theoretical analysis of various types of machining.The objective of research activities is to develop a calculation technique to evaluate parameters of chip formation and cutting forces when machining such plastic materials as structural carbon and alloy steels, and aluminum alloys. The subject of research activities is directly a cutting process, algorithms and calculation methods in the field under consideration. A theoretical (calculated method to analyse parameters was used. The results of qualitative and quantitative calculations were compared with the published experimental data.As to the chip formation and cutting forces, a model with a single shear plane is analyzed, which allows a quantitative evaluation of the parameters and of the process factors. Modern domestic and foreign authors’ publications of cutting metals use this model on the reasonable grounds. The novelty of the proposed technique is that calculation of parameters and cutting forces does not require experimental research activities and is based on using the known mechanical characteristics of machined and tool materials. The calculation results are parameters, namely the shear angle, velocity factor of the chip, relative shift, friction coefficient at the front surface, cutting forces, etc. Calculation of these parameters will allow us to pass on to the thermo-physical problems, analysis of tool wear and durability, accuracy, quality and performance rate.The sequence of calculations is arranged in the developed user program in an algorithmic programming language with results in graphical or tabulated view. The calculation technique is a structural component of the cutting theory and is to be used in conducting research activities and engineering calculations in this subject area.

Theoretical and experimental determination of mechanical properties of superconducting composite wire

International Nuclear Information System (INIS)

Gray, W.H.; Sun, C.T.

1976-07-01

The mechanical properties of a composite superconducting (NbTi/Cu) wire are characterized in terms of the mechanical properties of each constituent material. For a particular composite superconducting wire, five elastic material constants were experimentally determined and theoretically calculated. Since the Poisson's ratios for the fiber and the matrix material were very close, there was essentially no (less than 1 percent) difference among all the theoretical predictions for any individual mechanical constant. Because of the expense and difficulty of producing elastic constant data of 0.1 percent accuracy, and therefore conclusively determining which theory is best, no further experiments were performed

Ionization efficiency calculations for cavity thermoionization ion source

International Nuclear Information System (INIS)

Turek, M.; Pyszniak, K.; Drozdziel, A.; Sielanko, J.; Maczka, D.; Yuskevich, Yu.V.; Vaganov, Yu.A.

2009-01-01

The numerical model of ionization in a thermoionization ion source is presented. The review of ion source ionization efficiency calculation results for various kinds of extraction field is given. The dependence of ionization efficiency on working parameters like ionizer length and extraction voltage is discussed. Numerical simulations results are compared to theoretical predictions obtained from a simplified ionization model

Theoretical estimates of maximum fields in superconducting resonant radio frequency cavities: stability theory, disorder, and laminates

Science.gov (United States)

Liarte, Danilo B.; Posen, Sam; Transtrum, Mark K.; Catelani, Gianluigi; Liepe, Matthias; Sethna, James P.

2017-03-01

Theoretical limits to the performance of superconductors in high magnetic fields parallel to their surfaces are of key relevance to current and future accelerating cavities, especially those made of new higher-T c materials such as Nb3Sn, NbN, and MgB2. Indeed, beyond the so-called superheating field {H}{sh}, flux will spontaneously penetrate even a perfect superconducting surface and ruin the performance. We present intuitive arguments and simple estimates for {H}{sh}, and combine them with our previous rigorous calculations, which we summarize. We briefly discuss experimental measurements of the superheating field, comparing to our estimates. We explore the effects of materials anisotropy and the danger of disorder in nucleating vortex entry. Will we need to control surface orientation in the layered compound MgB2? Can we estimate theoretically whether dirt and defects make these new materials fundamentally more challenging to optimize than niobium? Finally, we discuss and analyze recent proposals to use thin superconducting layers or laminates to enhance the performance of superconducting cavities. Flux entering a laminate can lead to so-called pancake vortices; we consider the physics of the dislocation motion and potential re-annihilation or stabilization of these vortices after their entry.

Theoretical descriptions of neutron emission in fission

International Nuclear Information System (INIS)

Madland, D.G.

1991-01-01

Brief descriptions are given of the observables in neutron emission in fission together with early theoretical representations of two of these observables, namely, the prompt fission neutron spectrum N(E) and the average prompt neutron multiplicity ν-bar p . This is followed by summaries, together with examples, of modern approaches to the calculation of these two quantities. Here, emphasis is placed upon the predictability and accuracy of the new approaches. In particular, the dependencies of N(E) and ν-bar p upon the fissioning nucleus and its excitation energy are discussed. Then, recent work in multiple-chance fission and other recent work involving new measurements are presented and discussed. Following this, some properties of fission fragments are mentioned that must be better known and better understood in order to calculate N(E) and ν-bar p with higher accuracy than is currently possible. In conclusion, some measurements are recommended for the purpose of benchmarking simultaneous calculations of neutron emission and gamma emission in fission. (author). 32 refs, 26 figs

Theoretical and practical study of the variance and efficiency of a Monte Carlo calculation due to Russian roulette

International Nuclear Information System (INIS)

Hoogenboom, J. E.

2004-01-01

Although Russian roulette is applied very often in Monte Carlo calculations, not much literature exists on its quantitative influence on the variance and efficiency of a Monte Carlo calculation. Elaborating on the work of Lux and Koblinger using moment equations, new relevant equations are derived to calculate the variance of a Monte Carlo simulation using Russian roulette. To demonstrate its practical application the theory is applied to a simplified transport model resulting in explicit analytical expressions for the variance of a Monte Carlo calculation and for the expected number of collisions per history. From these expressions numerical results are shown and compared with actual Monte Carlo calculations, showing an excellent agreement. By considering the number of collisions in a Monte Carlo calculation as a measure of the CPU time, also the efficiency of the Russian roulette can be studied. It opens the way for further investigations, including optimization of Russian roulette parameters. (authors)

Rationalization and Design of Enhanced Photoinduced Cycloreversion in Photochromic Dimethyldihydropyrenes by Theoretical Calculations.

Science.gov (United States)

Boggio-Pasqua, Martial; Garavelli, Marco

2015-06-11

This study presents a computational investigation of the initial step of the dimethyldihydropyrene (DHP) to cyclophanediene (CPD) photoinduced ring-opening reaction using time-dependent density functional theory (TD-DFT). In particular, the photochemical path corresponding to the formation of the CPD precursor (CPD*) on the zwitterionic state is scrutinized. The TD-DFT approach was first validated on the parent compound against accurate ab initio calculations. It confirms that CPD* formation is efficiently quenched in this system by an easily accessible S2/S1 conical intersection located in the vicinity of the CPD* minimum and leading to a locally excited state minimum responsible for DHP luminescence. Increased ring-opening quantum yields were observed in benzo[e]-fused-DHP (DHP-1), isobutenyl-DHP (DHP-2), and naphthoyl-DHP (DHP-3). The calculations show that CPD* formation is much more favorable in these systems, either due to an inversion of electronic states in DHP-1, suppressing the formation of the locally excited state, or due to efficient stabilization of CPD* on the S1 potential energy surface in DHP-2 and DHP-3. Both effects can be combined in a rationally designed benzo[e]-fused-naphthoyl-DHP (DHP-4) for which we anticipate an unprecedented efficiency.

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

Science.gov (United States)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

A theoretical model for predicting neutron fluxes for cyclic Neutron ...

African Journals Online (AJOL)

A theoretical model has been developed for prediction of thermal neutron fluxes required for cyclic irradiations of a sample to obtain the same activity previously used for the detection of any radionuclide of interest. The model is suitable for radiotracer production or for long-lived neutron activation products where the ...

On the electric dipole moments of small sodium clusters from different theoretical approaches

International Nuclear Information System (INIS)

Aguado, Andrés; Largo, Antonio; Vega, Andrés; Balbás, Luis Carlos

2012-01-01

Graphical abstract: The dipole moments and polarizabilities of a few isomers of sodium clusters of selected sizes (n = 13, 14, 16) are calculated using density functional theory methods as well as ab initio MP2, CASSCF, and MR-CI methods. Among the density functional approaches, we consider the usual local density and generalized gradient approximations, as well as a recent van der Waals self-consistent functional accounting for non-local dispersion interactions. Highlights: ► Dipole moment and polarizability of sodium clusters from DFT and ab initio methods. ► New van der Waals selfconsistent implementation of non-local dispersion interactions. ► New starting isomeric geometries from extensive search of global minimum structures. ► Good agreement with recent experiments at cryogenic temperatures. - Abstract: The dipole moments of Na n clusters in the size range 10 n clusters of selected sizes (n = 13, 14, 16), obtained recently through an extensive unbiased search of the global minimum structures, and using density functional theory methods as well as ab initio MP2, CASSCF, and MR-CI methods. Among the density functional approaches, we consider the usual local density and generalized gradient approximations, as well as a recent van der Waals self-consistent functional accounting for non-local dispersion interactions. Both non-local pseudopotentials and all-electron implementations are employed and compared in order to assess the possible contribution of the core electrons to the electric dipole moments. Our new geometries possess significantly smaller electric dipole moments than previous density functional results, mostly when combined with the van der Waals exchange–correlation functional. However, although the agreement with experiment clearly improves upon previous calculations, the theoretical dipole moments are still about one order of magnitude larger than the experimental values, suggesting that the correct global minimum structures have not been

An assessment of methods of calculating sodium voiding reactivity in plutonium fuelled fast reactors

International Nuclear Information System (INIS)

Butland, A.T.D.; Simmons, W.N.; Stevenson, J.M.

1979-01-01

After a survey of the requirements an assessment of the accuracy of calculations of the sodium void effect using UK methods and data is made on the basis of the following work. First, the analysis of small and large sodium voids in the MOZART and Zebra 13 small (300 MW(E)) fast reactor mock-ups and the BIZET large fast reactor mock-ups, all of conventional design. The analysis was carried out using the UK FGL5 fine group nuclear data library, the MURAL cell code, whole reactor diffusion theory calculations of the neutron flux and perturbation theory methods. Exact perturbation theory was used in many cases, otherwise first order perturbation theory calculations were adjusted to give results equivalent to exact perturbation theory. Second, theoretical studies of some effects, including, the effects of extrapolating to fuel operating temperatures, fuel cycle and burn-up effects, and the heterogeneity effects of large fuelled subassemblies in pin geometry. Third, theoretical studies of approximations in the calculational methods including, the importance in the whole reactor calculation of the energy group structure and the spatial mesh, the importance of reactor material boundaries in the calculation of resonance shielding effects, and the use of neutron fluxes calculated using neutron diffusion theory rather than transport theory. (U.K.)

Theoretical and experimental analysis of daylight performance for various shading systems

Energy Technology Data Exchange (ETDEWEB)

Tsangrassoulis, A [Group Building Enviromental Studies, Lab. of Meteorology, Dept. of Applied Physics, Univ. of Athens (Greece); Santamouris, M [Group Building Enviromental Studies, Lab. of Meteorology, Dept. of Applied Physics, Univ. of Athens (Greece); Asimakopoulos, D [Group Building Enviromental Studies, Lab. of Meteorology, Dept. of Applied Physics, Univ. of Athens (Greece)

1997-12-31

The daylight coefficient approach is used for the theoretical analysis of various shading systems. Once a set of these coefficients has been calculated, it is very easy to calculate illuminance in the interior of a room under various sky luminance distributions. The present paper examines a method based on daylight coefficients to evaluate daylight in the interior of a room. The method is compared with existing radiosity and ray-tracing methods. The examined method is experimentaly validated using measurements obtained in a PASSYS test-cell equipped with shading devices. (orig.)

Experimental and theoretical studies of near-ground acoustic radiation propagation in the atmosphere

Science.gov (United States)

Belov, Vladimir V.; Burkatovskaya, Yuliya B.; Krasnenko, Nikolai P.; Rakov, Aleksandr S.; Rakov, Denis S.; Shamanaeva, Liudmila G.

2017-11-01

Results of experimental and theoretical studies of the process of near-ground propagation of monochromatic acoustic radiation on atmospheric paths from a source to a receiver taking into account the contribution of multiple scattering on fluctuations of atmospheric temperature and wind velocity, refraction of sound on the wind velocity and temperature gradients, and its reflection by the underlying surface for different models of the atmosphere depending the sound frequency, coefficient of reflection from the underlying surface, propagation distance, and source and receiver altitudes are presented. Calculations were performed by the Monte Carlo method using the local estimation algorithm by the computer program developed by the authors. Results of experimental investigations under controllable conditions are compared with theoretical estimates and results of analytical calculations for the Delany-Bazley impedance model. Satisfactory agreement of the data obtained confirms the correctness of the suggested computer program.

A Comparison of Theoretical and Experimental Values of the Activation Doppler Effect in Some Fast Reactor Spectra

International Nuclear Information System (INIS)

Haeggblom, H.; Tiren, L.I.

1968-08-01

Results of activation Doppler measurements on the U 238 (n,γ) and U 235 (n, fission) reactions in the FR0 and MSCA fast critical assemblies have been compared with theoretical values. The study covers neutron spectra with median fission energies from 50 to 240 keV. The calculated Doppler effect in U 238 in the FR0 cores is 20 - 35 % lower than the measured values. The sensitivity of the theoretical result with regard to changes in cross sections and neutron spectrum has been studied. The theoretical value for U 235 (FR0 core 5) is 4 times higher than the measured one. The report includes a brief description of the DORIX-2 method of calculating effective resonance cross sections appropriate to activation Doppler measurements. References to the cross section data used for the comparisons are also given

A Comparison of Theoretical and Experimental Values of the Activation Doppler Effect in Some Fast Reactor Spectra

Energy Technology Data Exchange (ETDEWEB)

Haeggblom, H; Tiren, L I

1968-08-15

Results of activation Doppler measurements on the U{sup 238} (n,{gamma}) and U{sup 235} (n, fission) reactions in the FR0 and MSCA fast critical assemblies have been compared with theoretical values. The study covers neutron spectra with median fission energies from 50 to 240 keV. The calculated Doppler effect in U{sup 238} in the FR0 cores is 20 - 35 % lower than the measured values. The sensitivity of the theoretical result with regard to changes in cross sections and neutron spectrum has been studied. The theoretical value for U{sup 235} (FR0 core 5) is 4 times higher than the measured one. The report includes a brief description of the DORIX-2 method of calculating effective resonance cross sections appropriate to activation Doppler measurements. References to the cross section data used for the comparisons are also given.

Calculation of solubility of salts in binary aqueous solutions

International Nuclear Information System (INIS)

Kolker, A.R.

1990-01-01

The possibility of theoretical calculation of solubility of some salts of the MX-type, where M - Na, K, Cs; X - F-I, as well as CsNO 3 and others forming no crystal hydrates in the solid phase, and the azeotropic composition in the water-HNO 3 system is studied. The calculational results of solubility are shown to depend very much on the values accepted for the standard free energies of component formation, melting heats and crystallization and on the difference in heat capacity of the melt and the solid phase

Analytical calculations by computer in physics and mathematics

International Nuclear Information System (INIS)

Gerdt, V.P.; Tarasov, O.V.; Shirokov, D.V.

1978-01-01

The review of present status of analytical calculations by computer is given. Some programming systems for analytical computations are considered. Such systems as SCHOONSCHIP, CLAM, REDUCE-2, SYMBAL, CAMAL, AVTO-ANALITIK which are implemented or will be implemented in JINR, and MACSYMA - one of the most developed systems - are discussed. It is shown on the basis of mathematical operations, realized in these systems, that they are appropriated for different problems of theoretical physics and mathematics, for example, for problems of quantum field theory, celestial mechanics, general relativity and so on. Some problems solved in JINR by programming systems for analytical computations are described. The review is intended for specialists in different fields of theoretical physics and mathematics

Theoretical relaxation rates of dipole orientation around an excess electron in liquid alcohols

International Nuclear Information System (INIS)

Fueki, K.; Feng, D.F.; Kevan, L.

1975-01-01

A method was developed for calculation of relaxation times for dipole orientation in liquid alcohols induced by localized excess electrons. A microscopic model is used which utilizes quantities calculated from the Fueki, Feng, Kevan semicontinuum model of solvated electron energy levels. Given the semicontinuum model results, the relaxation times are calculated as functions of temperature with no adjustable parameters. Calculated results for methanol, ethanol and 1-propanol agree well with the limited experimental data available from Hunt, Baxendale and Wardman, and Thomas and Beck. The calculated results agree best for propanol and imply that the theoretical model is most applicable to larger molecule solvents. The impressive agreement between experiment and theory suggest that simple dipole orientation is the mechanism of rapid electron solvation in polar liquids. (auth)

Theoretical relaxation rates of dipole orientation around an excess electron in liquid alcohols

International Nuclear Information System (INIS)

Fueki, K.; Feng, D.F.; Kevan, L.

1975-01-01

A method is developed for calculation of relaxation times for dipole orientation in liquid alcohols induced by localized excess electrons. A microscopic model is used which utilizes quantities calculated from the Fueki, Feng, Kevan semicontinuum model of solvated electron energy levels. Given the semicontinuum model results, the relaxation times are calculated as functions of temperature with no adjustable parameters. Calculated results for methanol, ethanol and 1-propanol agree well with the limited experimental data available from Hunt, Baxendale and Wardman, and Thomas and Beck. The calculated results agree best for propanol and imply that the theoretical model is most applicable to larger molecule solvents. The impressive agreement between experiment and theory suggest that simple dipole orientation is the mechanism of rapid electron solvation in polar liquids. (author)

Theoretical considerations on multiparton interactions in QCD

International Nuclear Information System (INIS)

Diehl, Markus; Schaefer, Andreas

2011-02-01

We investigate several ingredients for a theory of multiple hard scattering in hadronhadron collisions. Issues discussed include the space-time structure of multiple interactions, their power behavior, spin and color correlations, interference terms, scale evolution and Sudakov logarithms. We discuss possibilities to constrain multiparton distributions by lattice calculations and by connecting them with generalized parton distributions. We show that the behavior of two-parton distributions at small interparton distances leads to problems with ultraviolet divergences and with double counting, which requires modification of the presently available theoretical framework. (orig.)

Modeling of alkynes: synthesis and theoretical properties

Directory of Open Access Journals (Sweden)

Renato Rosseto

2003-06-01

Full Text Available In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.

Theoretical considerations on multiparton interactions in QCD

Energy Technology Data Exchange (ETDEWEB)

Diehl, Markus [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Schaefer, Andreas [Regensburg Univ. (Germany). Inst. fuer Theoretische Physik

2011-02-15

We investigate several ingredients for a theory of multiple hard scattering in hadronhadron collisions. Issues discussed include the space-time structure of multiple interactions, their power behavior, spin and color correlations, interference terms, scale evolution and Sudakov logarithms. We discuss possibilities to constrain multiparton distributions by lattice calculations and by connecting them with generalized parton distributions. We show that the behavior of two-parton distributions at small interparton distances leads to problems with ultraviolet divergences and with double counting, which requires modification of the presently available theoretical framework. (orig.)

Theoretical considerations on multiparton interactions in QCD

International Nuclear Information System (INIS)

Diehl, Markus; Schaefer, Andreas

2011-01-01

We investigate several ingredients for a theory of multiple hard scattering in hadron-hadron collisions. Issues discussed include the space-time structure of multiple interactions, their power behavior, spin and color correlations, interference terms, scale evolution and Sudakov logarithms. We discuss possibilities to constrain multiparton distributions by lattice calculations and by connecting them with generalized parton distributions. We show that the behavior of two-parton distributions at small interparton distances leads to problems with ultraviolet divergences and with double counting, which requires modification of the presently available theoretical framework.

Theoretical model of the density of states of random binary alloys

International Nuclear Information System (INIS)

Zekri, N.; Brezini, A.

1991-09-01

A theoretical formulation of the density of states for random binary alloys is examined based on a mean field treatment. The present model includes both diagonal and off-diagonal disorder and also short-range order. Extensive results are reported for various concentrations and compared to other calculations. (author). 22 refs, 6 figs

Theoretical Study on the Flow of Refilling Stage in a Safety Injection Tank

Energy Technology Data Exchange (ETDEWEB)

Park, Jun Sang [Halla Univ. Daejeon (Korea, Republic of)

2017-10-15

In this study, a theoretical analysis was performed to the flow of refilling stage in a safety injection tank, which is the core cooling system of nuclear power plant in an emergency. A theoretical model was proposed with a nonlinear governing equation defining on the flow of the refilling process of the coolant. Utilizing the Taylor-series expansion, the 1st - order approximation flow equation was obtained, along with its analytic solution of closed type, which could predict accurately the variations of free surface height and flow rate of the coolant. The availability of theoretical result was confirmed by comparing with previous experimental results.

Theoretical NMR and conformational analysis of solvated oximes for organophosphates-inhibited acetylcholinesterase reactivation

Science.gov (United States)

da Silva, Jorge Alberto Valle; Modesto-Costa, Lucas; de Koning, Martijn C.; Borges, Itamar; França, Tanos Celmar Costa

2018-01-01

In this work, quaternary and non-quaternary oximes designed to bind at the peripheral site of acetylcholinesterase previously inhibited by organophosphates were investigated theoretically. Some of those oximes have a large number of degrees of freedom, thus requiring an accurate method to obtain molecular geometries. For this reason, the density functional theory (DFT) was employed to refine their molecular geometries after conformational analysis and to compare their 1H and 13C nuclear magnetic resonance (NMR) theoretical signals in gas-phase and in solvent. A good agreement with experimental data was achieved and the same theoretical approach was employed to obtain the geometries in water environment for further studies.

Experimental and Theoretical Investigation of Subnanosecond Pulse Propagation in Graded Index Fibers

DEFF Research Database (Denmark)

Nicolaisen, Ejner; Hansen, J. J. Ramskov

1977-01-01

The propagation in a fibre which does not exhibit any mode coupling is investigated by varying the launching conditions. It is shown that for this fibre there exists a trade-off between dispersion and power coupling efficiency. The measurements are compared to theoretical calculations taking leak...

Mechanism of Microwave-Assisted Pyrolysis of Glucose to Furfural Revealed by Isotopic Tracer and Quantum Chemical Calculations.

Science.gov (United States)

Bao, Liwei; Shi, Lei; Luo, Hu; Kong, Lingzhao; Li, Shenggang; Wei, Wei; Sun, Yuhan

2017-08-10

Glucose labeled with 13 C or 18 O was used to investigate the mechanism of its conversion into furfural by microwaveassisted pyrolysis. The isotopic content and location in furfural were determined from GC-MS and 13 C NMR spectroscopic measurements and data analysis. The results suggest that the carbon skeleton in furfural is mainly derived from C1 to C5 of glucose, whereas the C of the aldehyde group and the O of the furan ring in furfural primarily originate from C1 and O5 of glucose, respectively. For the first time, the source of O in the furan ring of furfural was elucidated directly by experiment, providing results that are consistent with predictions from recent quantum chemical calculations. Moreover, further theoretical calculations indicate substantially lower energy barriers than previous predictions by considering the potential catalytic effect of formic acid, which is one of the pyrolysis products. The catalytic role of formic acid is further confirmed by experimental evidence. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optical gain coefficients of silicon: a theoretical study

Science.gov (United States)

Tsai, Chin-Yi

2018-05-01

A theoretical model is presented and an explicit formula is derived for calculating the optical gain coefficients of indirect band-gap semiconductors. This model is based on the second-order time-dependent perturbation theory of quantum mechanics by incorporating all the eight processes of photon/phonon emission and absorption between the band edges of the conduction and valence bands. Numerical calculation results are given for Si. The calculated absorption coefficients agree well with the existing fitting formula of experiment data with two modes of phonons: optical phonons with energy of 57.73 meV and acoustic phonons with energy of 18.27 meV near (but not exactly at) the zone edge of the X-point in the dispersion relation of phonons. These closely match with existing data of 57.5 meV transverse optical (TO) phonons at the X4-point and 18.6 meV transverse acoustic (TA) phonons at the X3-point of the zone edge. The calculated results show that the material optical gain of Si will overcome free-carrier absorption if the energy separation of quasi-Fermi levels between electrons and holes exceeds 1.15 eV.

From master slave interferometry to complex master slave interferometry: theoretical work

Science.gov (United States)

Rivet, Sylvain; Bradu, Adrian; Maria, Michael; Feuchter, Thomas; Leick, Lasse; Podoleanu, Adrian

2018-03-01

A general theoretical framework is described to obtain the advantages and the drawbacks of two novel Fourier Domain Optical Coherence Tomography (OCT) methods denoted as Master/Slave Interferometry (MSI) and its extension denoted as Complex Master/Slave Interferometry (CMSI). Instead of linearizing the digital data representing the channeled spectrum before a Fourier transform can be applied to it (as in OCT standard methods), channeled spectrum is decomposed on the basis of local oscillations. This replaces the need for linearization, generally time consuming, before any calculation of the depth profile in the range of interest. In this model two functions, g and h, are introduced. The function g describes the modulation chirp of the channeled spectrum signal due to nonlinearities in the decoding process from wavenumber to time. The function h describes the dispersion in the interferometer. The utilization of these two functions brings two major improvements to previous implementations of the MSI method. The paper details the steps to obtain the functions g and h, and represents the CMSI in a matrix formulation that enables to implement easily this method in LabVIEW by using parallel programming with multi-cores.

Cytosine Radical Cations: A Gas-Phase Study Combining IRMPD Spectroscopy, UVPD Spectroscopy, Ion-Molecule Reactions, and Theoretical Calculations

Czech Academy of Sciences Publication Activity Database

Lesslie, M.; Lawler, J. T.; Dang, A.; Korn, J. A.; Bím, Daniel; Steinmetz, V.; Maitre, P.; Tureček, F.; Ryzhov, V.

2017-01-01

Roč. 18, č. 10 (2017), s. 1293-1301 ISSN 1439-4235 Institutional support: RVO:61388963 Keywords : ion-molecule reactions * IRMPD spectroscopy * nucleobases * radical ions * UVPD spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 3.075, year: 2016

Silicene: a review of recent experimental and theoretical investigations

International Nuclear Information System (INIS)

Houssa, M; Dimoulas, A; Molle, A

2015-01-01

Silicene is the silicon counterpart of graphene, i.e. it consists in a single layer of Si atoms with a hexagonal arrangement. We present a review of recent theoretical and experimental works on this novel two dimensional material. We discuss first the structural, electronic and vibrational properties of free-standing silicene, as predicted from first-principles calculations. We next review theoretical studies on the interaction of silicene with different substrates. The growth and experimental characterization of silicene on Ag(1 1 1) is next discussed, providing insights into the different phases or atomic arrangements of silicene observed on this metallic surface, as well as on its electronic structure. Recent experimental findings about the likely formation of hexagonal Si nanosheets on MoS2 are also highlighted. (topical review)

Theoretical description and numerical calculations of significant three-dimensional magnetic field configurations

Energy Technology Data Exchange (ETDEWEB)

Mierau, Anna; Weiland, Thomas [Technische Universitaet Darmstadt (DE). Institut fuer Theorie Elektromagnetischer Felder (TEMF); Schnizer, Pierre; Fischer, Egbert [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, Darmstadt (Germany); Akishin, Pavel [JINR, Dubna (Russian Federation)

2010-07-01

The heavy ion synchrotron SIS100, the core component of the Facility of Antiproton and Ion Research will accelerate high current ion beams of up to U{sup 27+}. For operating such a machine the static and transient magnetic field quality must be fully understood. This is also necessary to keep the beam losses well below acceptable limits and to prepare a sound strategy for high resolution magnetic measurements and data analysis. Challenging preconditions to perform such work are to find a proper description for the non. Cartesian symmetry of the magnets, most important for curved dipoles with elliptical apertures. We describe the parameterisation methods using elliptic and toroidal multipoles and summarise comparing the calculated to the measured field quality.

Net alkalinity and net acidity 1: Theoretical considerations

International Nuclear Information System (INIS)

Kirby, Carl S.; Cravotta, Charles A.

2005-01-01

Net acidity and net alkalinity are widely used, poorly defined, and commonly misunderstood parameters for the characterization of mine drainage. The authors explain theoretical expressions of 3 types of alkalinity (caustic, phenolphthalein, and total) and acidity (mineral, CO 2 , and total). Except for rarely-invoked negative alkalinity, theoretically defined total alkalinity is closely analogous to measured alkalinity and presents few practical interpretation problems. Theoretically defined 'CO 2 -acidity' is closely related to most standard titration methods with an endpoint pH of 8.3 used for determining acidity in mine drainage, but it is unfortunately named because CO 2 is intentionally driven off during titration of mine-drainage samples. Using the proton condition/mass-action approach and employing graphs to illustrate speciation with changes in pH, the authors explore the concept of principal components and how to assign acidity contributions to aqueous species commonly present in mine drainage. Acidity is defined in mine drainage based on aqueous speciation at the sample pH and on the capacity of these species to undergo hydrolysis to pH 8.3. Application of this definition shows that the computed acidity in mgL -1 as CaCO 3 (based on pH and analytical concentrations of dissolved Fe II , Fe III , Mn, and Al in mgL -1 ):acidity calculated =50{1000(10 -pH )+[2(Fe II )+3(Fe III )]/56+2(Mn) /55+3(Al)/27}underestimates contributions from HSO 4 - and H + , but overestimates the acidity due to Fe 3+ and Al 3+ . However, these errors tend to approximately cancel each other. It is demonstrated that 'net alkalinity' is a valid mathematical construction based on theoretical definitions of alkalinity and acidity. Further, it is shown that, for most mine-drainage solutions, a useful net alkalinity value can be derived from: (1) alkalinity and acidity values based on aqueous speciation (2) measured alkalinity minus calculated acidity, or (3) taking the negative of the

Theoretical model of the SOS effect

Energy Technology Data Exchange (ETDEWEB)

Darznek, S A; Mesyats, G A; Rukin, S N; Tsiranov, S N [Russian Academy of Sciences, Ural Division, Ekaterinburg (Russian Federation). Institute of Electrophysics

1997-12-31

Physical principles underlying the operation of semiconductor opening switches (SOS) are highlighted. The SOS effect occurs at a current density of up to 60 kA/cm{sup 2} in silicon p{sup +}-p-n-n{sup +} structures filled with residual electron-hole plasma. Using a theoretical model developed for plasma dynamic calculations, the mechanism by which current passes through the structure at the stage of high conduction and the processes that take place at the stage of current interruption were analyzed. The dynamics of the processes taking place in the structure was calculated with allowance for both diffusive and drift mechanisms of carrier transport. In addition, two recombination types, viz. recombination via impurities and impact Auger recombination, were included in the model. The effect of the structure on the pumping-circuit current and voltage was also taken into account. The real distribution of the doped impurity in the structure and the avalanche mechanism of carrier multiplication were considered. The results of calculations of a typical SOS are presented. The dynamics of the electron-hole plasma is analyzed. It is shown that the SOS effect represents a qualitatively new mechanism of current interruption in semiconductor structures. (author). 4 figs., 7 refs.

Safety of {sup 90}Y Radioembolization in Patients Who Have Undergone Previous External Beam Radiation Therapy

Energy Technology Data Exchange (ETDEWEB)

Lam, Marnix G.E.H. [Division of Interventional Radiology, Stanford University School of Medicine, Stanford, California (United States); Department of Radiology and Nuclear Medicine, University Medical Center Utrecht (Netherlands); Abdelmaksoud, Mohamed H.K. [Division of Interventional Radiology, Stanford University School of Medicine, Stanford, California (United States); Chang, Daniel T.; Eclov, Neville C.; Chung, Melody P.; Koong, Albert C. [Department of Radiation Oncology, Stanford University School of Medicine, Stanford, California (United States); Louie, John D. [Division of Interventional Radiology, Stanford University School of Medicine, Stanford, California (United States); Sze, Daniel Y., E-mail: dansze@stanford.edu [Division of Interventional Radiology, Stanford University School of Medicine, Stanford, California (United States)

2013-10-01

Purpose: Previous external beam radiation therapy (EBRT) is theoretically contraindicated for yttrium-90 ({sup 90}Y) radioembolization (RE) because the liver has a lifetime tolerance to radiation before becoming vulnerable to radiation-induced liver disease. We analyzed the safety of RE as salvage treatment in patients who had previously undergone EBRT. Methods and Materials: Between June 2004 and December 2010, a total of 31 patients who had previously undergone EBRT were treated with RE. Three-dimensional treatment planning with dose–volume histogram (DVH) analysis of the liver was used to calculate the EBRT liver dose. Liver-related toxicities including RE-induced liver disease (REILD) were reviewed and classified according to Common Terminology Criteria for Adverse Events version 4.02. Results: The mean EBRT and RE liver doses were 4.40 Gy (range, 0-23.13 Gy) and 57.9 Gy (range, 27.0-125.9 Gy), respectively. Patients who experienced hepatotoxicity (≥grade2; n=12) had higher EBRT mean liver doses (7.96 ± 8.55 Gy vs 1.62 ± 3.39 Gy; P=.037), the only independent predictor in multivariate analysis. DVH analysis showed that the fraction of liver exposed to ≥30 Gy (V30) was the strongest predictor of hepatotoxicity (10.14% ± 12.75% vs 0.84% ± 3.24%; P=.006). All patients with V30 >13% experienced hepatotoxicity. Fatal REILD (n=2) occurred at the 2 highest EBRT mean liver doses (20.9 Gy and 23.1 Gy) but also at the highest cumulative liver doses (91.8 Gy and 149 Gy). Conclusions: Prior exposure of the liver to EBRT may lead to increased liver toxicity after RE treatment, depending on fractional liver exposure and dose level. The V30 was the strongest predictor of toxicity. RE appears to be safe for the treatment of hepatic malignancies only in patients who have had limited hepatic exposure to prior EBRT.

Variable dead time counters. 1 - theoretical responses and the effects of neutron multiplication

International Nuclear Information System (INIS)

Lees, E.W.; Hooton, B.W.

1978-10-01

A theoretical expression is derived for calculating the response of any variable dead time counter (VDC) used in the passive assay of plutonium by neutron counting of the natural spontaneous fission activity. The effects of neutron multiplication in the sample arising from interactions of the original spontaneous fission neutrons is shown to modify the linear relationship between VDC signal and Pu mass. Numerical examples are shown for the Euratom VDC and a systematic investigation of the various factors affecting neutron multiplication is reported. Limited comparisons between the calculations and experimental data indicate provisional validity of the calculations. (author)

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

A fast way for calculating longitudinal wakefields for high Q resonances

International Nuclear Information System (INIS)

Cheng-Yang Tan and James M Steimel

2001-01-01

We have come up with a way for calculating longitudinal wakefields for high Q resonances by mapping the wake functions to a two dimension vector space. Then in this space, a transformation which is basically a scale change and a rotation, allows us to calculate the new wakefield by knowing only one previous wakefield and one previous particle passage through the cavity. We will also compare this method to the brute force method which needs to know all the passages of the previous particles through the cavity

Theoretical Study of Irradiation Effects in Close Binaries

Directory of Open Access Journals (Sweden)

Srinivasa Rao, M.

2009-06-01

Full Text Available The effect of irradiation is studied in a close binary systemassuming that the secondary component is a point source, moving in a circularorbit. The irradiation effects are calculatedon the atmosphere of the primary component in a 3-dimensional Cartesiancoordinate geometry. In treating the reflection effect theoretically, the totalradiation $(S_mathrm{T}$ is obtained as the sum of the radiation of 1 the effect ofirradiation on the primary component which is calculated by using onedimensional rod model $(S_mathrm{r}$ and 2 the self radiation of the primarycomponent which is calculated by using the solution of radiative transferequation in spherical symmetry $(S_mathrm{s}$. The radiation field is estimated alongthe line of sight of the observer at infinity. It is shown how the radiationfield changes depending on the position of the secondary component.

Theoretical aspects of the stabilization of atomic hydrogen

International Nuclear Information System (INIS)

Eijnde, J.P.H.W. van den.

1984-01-01

This thesis describes a theoretical study of processes leading to recombination of hydrogen atoms into molecular form. A relaxation process, due to the transition among the lowest two hyperfine levels of atomic hydrogen, turns out to be of fundamental importance for the recombination rate. Models have been formulated to calculate the relaxation rate by means of quantum mechanical scattering theory. For processes in the bulk of the gas the results of an almost exact coupled-channels calculation have been compared with approximate models. In these models first-order approximations are applied, as well as approximations connected with the large distance of closest approach of the colliding hydrogen atoms. The assumptions turned out to be correct to the promille level, except for the so-called high-temperature limit. (Auth.)

Combine experimental and theoretical investigation on an alkaloid-Dimethylisoborreverine

Science.gov (United States)

Singh, Swapnil; Singh, Harshita; Karthick, T.; Agarwal, Parag; Erande, Rohan D.; Dethe, Dattatraya H.; Tandon, Poonam

2016-01-01

A combined experimental (FT-IR, 1H and 13C NMR) and theoretical approach is used to study the structure and properties of antimalarial drug dimethylisoborreverine (DMIB). Conformational analysis, has been performed by plotting one dimensional potential energy curve that was computed using density functional theory (DFT) with B3LYP/6-31G method and predicted conformer A1 as the most stable conformer. After full geometry optimization, harmonic wavenumbers were computed for conformer A1 at the DFT/B3LYP/6-311++G(d,P) level. A complete vibrational assignment of all the vibrational modes have been performed on the bases of the potential energy distribution (PED) and theoretical results were found to be in good agreement with the observed data. To predict the solvent effect, the UV-Vis spectra were calculated in different solvents by polarizable continuum model using TD-DFT method. Molecular docking studies were performed to test the biological activity of the sample using SWISSDOCK web server and Hex 8.0.0 software. The molecular electrostatic potential (MESP) was plotted to identify the reactive sites of the molecule. Natural bond orbital (NBO) analysis was performed to get a deep insight of intramolecular charge transfer. Thermodynamical parameters were calculated to predict the direction of chemical reaction.

Theoretical and experimental study on electron interactions with chlorobenzene: Shape resonances and differential cross sections

Energy Technology Data Exchange (ETDEWEB)

Barbosa, Alessandra Souza [Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil); Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Varella, Márcio T. do N. [Instituto de Física, Universidade de São Paulo, Rua do Matão 1731, 05508-090 São Paulo, SP (Brazil); Sanchez, Sergio d’A.; Bettega, Márcio H. F., E-mail: bettega@fisica.ufpr.br [Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil); Ameixa, João; Limão-Vieira, Paulo; Ferreira da Silva, Filipe [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Blanco, Francisco [Departamento de Física Atómica, Molecular y Nuclear, Facultad de Ciencias Físicas, Universidad Complutense de Madrid, E-28040 Madrid (Spain); and others

2016-08-28

In this work, we report theoretical and experimental cross sections for elastic scattering of electrons by chlorobenzene (ClB). The theoretical integral and differential cross sections (DCSs) were obtained with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR). The calculations with the SMCPP method were done in the static-exchange (SE) approximation, for energies above 12 eV, and in the static-exchange plus polarization approximation, for energies up to 12 eV. The calculations with the IAM-SCAR method covered energies up to 500 eV. The experimental differential cross sections were obtained in the high resolution electron energy loss spectrometer VG-SEELS 400, in Lisbon, for electron energies from 8.0 eV to 50 eV and angular range from 7{sup ∘} to 110{sup ∘}. From the present theoretical integral cross section (ICS) we discuss the low-energy shape-resonances present in chlorobenzene and compare our computed resonance spectra with available electron transmission spectroscopy data present in the literature. Since there is no other work in the literature reporting differential cross sections for this molecule, we compare our theoretical and experimental DCSs with experimental data available for the parent molecule benzene.

Theoretical calculations of spin-Hamiltonian parameters for the rhombic-like Mo5+ centers in KTiOPO4 crystal

International Nuclear Information System (INIS)

Yang, Mei; Wen-Chen, Zheng; Hong-Gang, Liu

2013-01-01

The spin-Hamiltonian parameters (g factors g i and hyperfine structure constants A i , were i=x, y and z) for Mo 5+ ion occupying the Ti(1) site with approximately rhombic symmetry in KTiOPO 4 crystal are calculated from the high-order perturbation formulas based on the two-mechanism model. In the model, not only the contribution due to the conventional crystal-field (CF) mechanism, but also those due to the charge-transfer (CT) mechanism are included. The six calculated spin-Hamiltonian parameters with four adjustable parameters are in reasonable agreement with the experimental values. The calculations show that for more accurate calculations of spin-Hamiltonian parameters of the high valence d n ions (e.g., Mo 5+ considered here) in crystals, the contribution from CT mechanism, which is ignored in the conventional crystal field theory, should be taken into account. The reasonable crystal field energy levels of Mo 5+ in KTiOPO 4 are also predicted from calculations

SiSn diodes: Theoretical analysis and experimental verification

KAUST Repository

Hussain, Aftab M.

2015-08-24

We report a theoretical analysis and experimental verification of change in band gap of silicon lattice due to the incorporation of tin (Sn). We formed SiSn ultra-thin film on the top surface of a 4 in. silicon wafer using thermal diffusion of Sn. We report a reduction of 0.1 V in the average built-in potential, and a reduction of 0.2 V in the average reverse bias breakdown voltage, as measured across the substrate. These reductions indicate that the band gap of the silicon lattice has been reduced due to the incorporation of Sn, as expected from the theoretical analysis. We report the experimentally calculated band gap of SiSn to be 1.11 ± 0.09 eV. This low-cost, CMOS compatible, and scalable process offers a unique opportunity to tune the band gap of silicon for specific applications.

Calculations of long-lived isomer production in neutron reactions

International Nuclear Information System (INIS)

Chadwick, M.B.; Young, P.G.

1992-01-01

We present theoretical calculations for the production of the long-lived isomers 93m Nb (1/2-, 16 yr), 121m Sn (11/2-, 55 yr), 166m Ho (7-, 1200 yr), 184m Re (8+, 165 d), 186m Re (8+, 2x10 5 yr), 178 Hf (16+, 31 yr), 179m Hf (25/2-, 25 d), and 192m Ir (9+, 241 yr), all of which pose potential radiation activation problems in nuclear fusion reactors if produced in 14-MeV neutron-induced reactions. We consider (n,2n), (n,n'), and (n,γ) production modes and compare our results both with experimental data (where available) and systematics. We also investigate the dependence of the isomeric cross section ratio on incident neutron energy for the isomers under consideration. The statistical Hauser-Feshbach plus preequilibrium code GNASH was used for the calculations. Where discrete state experimental information was lacking, rotational band members above the isomeric state, which can be justified theoretically but have not been experimentally resolved, were reconstructed. (author). 16 refs, 10 figs, 4 tabs

A theoretical interpretation of EPR and ENDOR

International Nuclear Information System (INIS)

Matos, M.O.M. de.

1975-08-01

To interpret the EPR and ENDOR results of the U 2 center in SrF 2 , two wavefunctions are proposed to describe the unpaired electron of the defect. Use is made of two different models in order to obtain the wavefunctions: the Heitler-London and that of molecular orbitals models. The Pauli repulsion (overlap of wavefunctions) is discussed as well as covalency mechanisms and their influence in the calculation of the hyperfine constants due to magnetic interaction of the unpaired electron and the magnetic nucleus of the cristal. A small amount of covalency between the ground state of the interstitial Hydrogen atom and the 2p shell of the F - ions of the first cristaline shell is introduced fenomenologically in the molecular orbitals model. Both methods are discussed by comparing the theoretical calculations of the hyperfine constants with the measured experimental values obtained with the EPR and ENDOR techniques. (Author) [pt

Almost Free Modules Set-Theoretic Methods

CERN Document Server

Eklof, PC

1990-01-01

This is an extended treatment of the set-theoretic techniques which have transformed the study of abelian group and module theory over the last 15 years. Part of the book is new work which does not appear elsewhere in any form. In addition, a large body of material which has appeared previously (in scattered and sometimes inaccessible journal articles) has been extensively reworked and in many cases given new and improved proofs. The set theory required is carefully developed with algebraists in mind, and the independence results are derived from explicitly stated axioms. The book contains exe

Preparation of theoretical scanning tunneling microscope images of adsorbed molecules: a theoretical study of benzene on the Cu(110) surface

International Nuclear Information System (INIS)

Shapter, J.G.; Rogers, B.L.; Ford, M.J.

2003-01-01

Full text: Since its development in 1982, the Scanning Tunneling Microscope (STM) has developed into a powerful tool for the study of surfaces and adsorbates. However, the utility of the technique can be further enhanced through the development of techniques for generating theoretical STM images. This is particularly true when studying molecules adsorbed on a substrate, as the results are often interpreted superficially due to an inadequate understanding of the orbital overlap probed in the experiment. A method of preparing theoretical scanning tunneling microscope (STM) images using comparatively inexpensive desktop computers and the commercially available CRYSTAL98 package is presented through a study of benzene adsorbed on the Cu(110) surface. Density Functional Theory (DFT) and Hartree-Fock (HF) methods are used to model clean Cu(110) slabs of various thicknesses and to simulate the adsorption of benzene onto these slabs. Eight possible orientations of benzene on the Cu(110) surface are proposed, and the optimum orientation according to the calculations is presented. Theoretical STM images of the Cu(110) surface and benzene adsorbed on the Cu(110) surface are compared with experimental STM images of the system from a published study. Significant differences are observed and are examined in detail

Theoretical analysis of the switching efficiency of a grating-based laser beam modulator

International Nuclear Information System (INIS)

Ramachandran, V.

1983-03-01

A theoretical interpretation of the digital beam deflection efficiency of an electro-optic modulator is described. Calculated switching voltages are in good agreement with the experimentally observed values. The computed percentage efficiencies to three successive positions are 57, 48 and 43, respectively. (author)

Theoretical investigations on the α-LiAlO{sub 2} properties via first-principles calculation

Energy Technology Data Exchange (ETDEWEB)

Ma, Sheng-Gui [Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu (China); Gao, Tao, E-mail: gaotao@scu.edu.cn [Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu (China); Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu, 610064 (China); Li, Shi-Chang; Ma, Xi-Jun; Shen, Yan-Hong [Institute of Atomic and Molecular Physics, Sichuan University, 610065, Chengdu (China); Lu, Tie-Cheng, E-mail: lutiecheng@scu.edu.cn [Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu, 610064 (China); College of Physical Science and Technology, Sichuan University, Chengdu 610065 (China)

2016-12-15

Highlights: • Our calculation indicates that the α-LiAlO{sub 2} is an indirect band gap insulator of 6.319 eV. • The mechanical properties of α-LiAlO{sub 2} are predicted. • The complete phonon frequencies of α-LiAlO{sub 2} at gamma point for the infrared and Raman modes are assigned which to distinguish the α-LiAlO{sub 2} and γ-LiAlO{sub 2} in ITER and in MCFC. - Abstract: The physical properties including the structural, electronic, mechanical, lattice dynamical and thermodynamic properties of α-LiAlO{sub 2} are investigated using first-principles calculation. It is found that α-LiAlO{sub 2} is an insulator with an indirect gap of 6.319 eV according to band structure and density of states. The elastic constants are obtained and the results indicate that α-LiAlO{sub 2} is mechanically stable. The mechanical properties including bulk modulus (B), shear modulus (G), Young’s modulus (E), Poisson’s ratio (υ) are predicted with the value of 147.0 GPa, 105.2 GPa, 254.8 GPa and 0.211, respectively. The phonon dispersion curves and the phonon density of states are also calculated. The calculated phonon frequencies for the Raman-active and the infrared-active modes considering the LO-TO splitting are assigned. The two Raman active frequencies are 407.0 cm{sup −1} of E{sub g} mode and 628.8 cm{sup −1} of A{sub 1g} mode, and show satisfactory agreement with experiment. The thermodynamic functions such as ΔF, ΔE, C{sub V} and S is predicted by using the phonon density of states. These results provide valuable information for further insight into the properties of α-LiAlO{sub 2} in atomic scales, which is strategically important in ITER and in molten carbonate fuel cells (MCFC).

Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotonin

Energy Technology Data Exchange (ETDEWEB)

Soares, Breno Almeida; Firme, Caio Lima, E-mail: firme.caio@gmail.com, E-mail: caiofirme@quimica.ufrn.br [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil). Instituto de Quimica; Maciel, Maria Aparecida Medeiros [Universidade Potiguar, Natal, RN (Brazil). Programa de Pos-graduacao em Biotecnologia; Kaiser, Carlos R. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Instituto de Quimica; Schilling, Eduardo; Bortoluzzi, Adailton J. [Universidade Federal de Santa Catarina (UFSC), Florianopolis, SC (Brazil). Departamento de Quimica

2014-04-15

trans-Dehydrocrotonin (t-DCTN) a bioactive 19-nor-diterpenoid clerodane type isolated from Croton cajucara Benth, is one of the most investigated clerodane in the current literature. In this work, a new approach joining X-ray diffraction data, nuclear magnetic resonance (NMR) data and theoretical calculations was applied to the thorough characterization of t-DCTN. For that, the geometry of t-DCTN was reevaluated by X-ray diffraction as well as {sup 1}H and {sup 13}C NMR data, whose geometrical parameters where compared to those obtained from B3LYP/6-311G++(d,p) level of theory. From the evaluation of both calculated and experimental values of {sup 1}H and {sup 13}C NMR chemical shifts and spin-spin coupling constants, it was found very good correlations between theoretical and experimental magnetic properties of t-DCTN. Additionally, the delocalization indexes between hydrogen atoms correlated accurately with theoretical and experimental spin-spin coupling constants. An additional topological analysis from quantum theory of atoms in molecules (QTAIM) showed intramolecular interactions for t-DCTN. (author)

Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotonin

International Nuclear Information System (INIS)

Soares, Breno Almeida; Firme, Caio Lima; Maciel, Maria Aparecida Medeiros; Kaiser, Carlos R.; Schilling, Eduardo; Bortoluzzi, Adailton J.

2014-01-01

trans-Dehydrocrotonin (t-DCTN) a bioactive 19-nor-diterpenoid clerodane type isolated from Croton cajucara Benth, is one of the most investigated clerodane in the current literature. In this work, a new approach joining X-ray diffraction data, nuclear magnetic resonance (NMR) data and theoretical calculations was applied to the thorough characterization of t-DCTN. For that, the geometry of t-DCTN was reevaluated by X-ray diffraction as well as 1 H and 13 C NMR data, whose geometrical parameters where compared to those obtained from B3LYP/6-311G++(d,p) level of theory. From the evaluation of both calculated and experimental values of 1 H and 13 C NMR chemical shifts and spin-spin coupling constants, it was found very good correlations between theoretical and experimental magnetic properties of t-DCTN. Additionally, the delocalization indexes between hydrogen atoms correlated accurately with theoretical and experimental spin-spin coupling constants. An additional topological analysis from quantum theory of atoms in molecules (QTAIM) showed intramolecular interactions for t-DCTN. (author)

Integrated Power Flow and Short Circuit Calculation Method for Distribution Network with Inverter Based Distributed Generation

OpenAIRE

Yang, Shan; Tong, Xiangqian

2016-01-01

Power flow calculation and short circuit calculation are the basis of theoretical research for distribution network with inverter based distributed generation. The similarity of equivalent model for inverter based distributed generation during normal and fault conditions of distribution network and the differences between power flow and short circuit calculation are analyzed in this paper. Then an integrated power flow and short circuit calculation method for distribution network with inverte...

Phase stability, elasticity, and theoretical strength of polonium from first principles

Czech Academy of Sciences Publication Activity Database

Legut, Dominik; Friák, Martin; Šob, Mojmír

2010-01-01

Roč. 81, č. 21 (2010), 214118/1/-214118/19/ ISSN 1098-0121 R&D Projects: GA AV ČR IAA100100920; GA MŠk(CZ) OC10008 Institutional research plan: CEZ:AV0Z20410507 Keywords : polonium * phase stability * elasticity * theoretical strength * ab initio calculations Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.772, year: 2010

Commentary on factors affecting transverse vibration using an idealized theoretical equation

Science.gov (United States)

Joseph F. Murphy

2000-01-01

An idealized theoretical equation to calculate flexural stiffness using transverse vibration of a simply end-supported beam is being considered by the American Society of Testing and Materials (ASTM) Wood Committee D07 to determine lumber modulus of elasticity. This commentary provides the user a quantitative view of six factors that affect the accuracy of using the...

Examining Graphing Calculator Affordances in Learning Pre-Calculus among Undergraduate Students

Science.gov (United States)

Nzuki, Francis

2016-01-01

This study examines graphing calculator affordances in learning mathematics among college precalculus students. The study draws from the Cognitive Load Theory (CLT) and the "Intelligent Technology" theoretical framework proposed by Salomon, Perkins, and Globerson (1991). From these perspectives the effects "with" the graphing…

Relativistic calculations of one-photon bound-free transition amplitudes in hydrogenic atoms

International Nuclear Information System (INIS)

Simo, E.; Kwato Njock, M.G.

2005-04-01

Photoionization transition matrix of hydrogenic systems are investigated theoretically within the framework of the tensorial formalism with relativistic arguments. Calculations are carried out exactly, without approximation. We derive continuum second-order Dirac-Coulomb Sturmian functions. The numerical simulation of our results is performed in the dipole approximation. We test our theory on selected nucleus from the Periodic Table. The results of the fully relativistic calculations are compared with those of the quasi-relativistic calculations. A conclusion is drawn about the level of reliability of the quite simplified quasi-relativistic approach. (author)

Ab initio calculations on collisions of low energy electrons with polyatomic molecules

International Nuclear Information System (INIS)

Rescigno, T.N.

1991-01-01

The Kohn variational method is one of simplest, and oldest, techniques for performing scattering calculations. Nevertheless, a number of formal problems, as well as practical difficulties associated with the computation of certain required matrix elements, delayed its application to electron--molecule scattering problems for many years. This paper will describe the recent theoretical and computational developments that have made the ''complex'' Kohn variational method a practical tool for carrying out calculations of low energy electron--molecule scattering. Recent calculations on a number of target molecules will also be summarized. 41 refs., 7 figs

Study of the accuracy of radiation field calculations in media

International Nuclear Information System (INIS)

Bolyatko, V.V.; Vyrskij, M.Yu.; Ilyushkin, A.I.; Mashkovich, V.P.; Sakharov, V.K.; Stroganov, A.A.

1981-01-01

The sensitivity p of the radiation transport calculations to variations of input parameters Xsub(i) is theoretically analyzed, and the calculational errors induced by uncertainties of initial data are evaluated. Two calculational methods are considered: the direct substitution method using the ROZ-5 code and method using the linear perturbation theory. In order to calculate p(Xsub(i)) and bilinear convolutions of the conjugated transport equations the ZAKAT code has been developed. The calculations use the ZAKAT, ROZ-11 and APAMAKO-2F codes. As an example of practical use of the method proposed a shielding composition characteristic for fast reactors was analyzed. A plane monodirectional neutron beam of the BR-10 reactor falls onto a 5-layer stainless steel (1Kh18N10T)-carbon barrier. The sensitivily of the neutron dose absorbed in tissue to the cross sections of all the shielding constituents and to the source and detector representation functions has been calculated. A comparison of the calculations with experimental data proves the validity of the calculational method [ru

Good Practices in Free-energy Calculations

Science.gov (United States)

Pohorille, Andrew; Jarzynski, Christopher; Chipot, Christopher

2013-01-01

As access to computational resources continues to increase, free-energy calculations have emerged as a powerful tool that can play a predictive role in drug design. Yet, in a number of instances, the reliability of these calculations can be improved significantly if a number of precepts, or good practices are followed. For the most part, the theory upon which these good practices rely has been known for many years, but often overlooked, or simply ignored. In other cases, the theoretical developments are too recent for their potential to be fully grasped and merged into popular platforms for the computation of free-energy differences. The current best practices for carrying out free-energy calculations will be reviewed demonstrating that, at little to no additional cost, free-energy estimates could be markedly improved and bounded by meaningful error estimates. In energy perturbation and nonequilibrium work methods, monitoring the probability distributions that underlie the transformation between the states of interest, performing the calculation bidirectionally, stratifying the reaction pathway and choosing the most appropriate paradigms and algorithms for transforming between states offer significant gains in both accuracy and precision. In thermodynamic integration and probability distribution (histogramming) methods, properly designed adaptive techniques yield nearly uniform sampling of the relevant degrees of freedom and, by doing so, could markedly improve efficiency and accuracy of free energy calculations without incurring any additional computational expense.

Supplementary neutron flux calculations for the ORNL pool critical assembly pressure vessel facility

Energy Technology Data Exchange (ETDEWEB)

Maerker, R.E.; Maudlin, P.J.

1981-02-01

A three-dimensional Monte Carlo calculation was performed to estimate the neutron flux in the 8/7 configuration of the ORNL Pool Critical Assembly Pressure Vessel Facility. The calculational tool was the multigroup transport code MORSE operated in the adjoint mode. The MORSE flux results compared well with those using a previously adopted procedure for constructing a three-dimensional flux from one- and two-dimensional discrete ordinates calculations using the DOT-IV code. This study concluded that use of these discrete ordinates constructions in previous calculations is sufficiently accurate and does not account for the existing discrepancies between calculation and experiment.

Supplementary neutron flux calculations for the ORNL pool critical assembly pressure vessel facility

International Nuclear Information System (INIS)

Maerker, R.E.; Maudlin, P.J.

1981-02-01

A three-dimensional Monte Carlo calculation was performed to estimate the neutron flux in the 8/7 configuration of the ORNL Pool Critical Assembly Pressure Vessel Facility. The calculational tool was the multigroup transport code MORSE operated in the adjoint mode. The MORSE flux results compared well with those using a previously adopted procedure for constructing a three-dimensional flux from one- and two-dimensional discrete ordinates calculations using the DOT-IV code. This study concluded that use of these discrete ordinates constructions in previous calculations is sufficiently accurate and does not account for the existing discrepancies between calculation and experiment

Theoretical modeling of yields for proton-induced reactions on natural and enriched molybdenum targets

Energy Technology Data Exchange (ETDEWEB)

Celler, A; Hou, X [University of British Columbia, Vancouver, BC, Canada, (Canada); Benard, F; Ruth, T, E-mail: aceller@physics.ubc.ca, E-mail: xinchi@phas.ubc.ca, E-mail: fbenard@bccrc.ca, E-mail: truth@triumf.ca [BC Cancer Agency, Vancouver, BC (Canada)

2011-09-07

Recent acute shortage of medical radioisotopes prompted investigations into alternative methods of production and the use of a cyclotron and {sup 100}Mo(p,2n){sup 99m}Tc reaction has been considered. In this context, the production yields of {sup 99m}Tc and various other radioactive and stable isotopes which will be created in the process have to be investigated, as these may affect the diagnostic outcome and radiation dosimetry in human studies. Reaction conditions (beam and target characteristics, and irradiation and cooling times) need to be optimized in order to maximize the amount of {sup 99m}Tc and minimize impurities. Although ultimately careful experimental verification of these conditions must be performed, theoretical calculations can provide the initial guidance allowing for extensive investigations at little cost. We report the results of theoretically determined reaction yields for {sup 99m}Tc and other radioactive isotopes created when natural and enriched molybdenum targets are irradiated by protons. The cross-section calculations were performed using a computer program EMPIRE for the proton energy range 6-30 MeV. A computer graphical user interface for automatic calculation of production yields taking into account various reaction channels leading to the same final product has been created. The proposed approach allows us to theoretically estimate the amount of {sup 99m}Tc and its ratio relative to {sup 99g}Tc and other radioisotopes which must be considered reaction contaminants, potentially contributing to additional patient dose in diagnostic studies.

Theoretical modeling of yields for proton-induced reactions on natural and enriched molybdenum targets.

Science.gov (United States)

Celler, A; Hou, X; Bénard, F; Ruth, T

2011-09-07

Recent acute shortage of medical radioisotopes prompted investigations into alternative methods of production and the use of a cyclotron and ¹⁰⁰Mo(p,2n)(99m)Tc reaction has been considered. In this context, the production yields of (99m)Tc and various other radioactive and stable isotopes which will be created in the process have to be investigated, as these may affect the diagnostic outcome and radiation dosimetry in human studies. Reaction conditions (beam and target characteristics, and irradiation and cooling times) need to be optimized in order to maximize the amount of (99m)Tc and minimize impurities. Although ultimately careful experimental verification of these conditions must be performed, theoretical calculations can provide the initial guidance allowing for extensive investigations at little cost. We report the results of theoretically determined reaction yields for (99m)Tc and other radioactive isotopes created when natural and enriched molybdenum targets are irradiated by protons. The cross-section calculations were performed using a computer program EMPIRE for the proton energy range 6-30 MeV. A computer graphical user interface for automatic calculation of production yields taking into account various reaction channels leading to the same final product has been created. The proposed approach allows us to theoretically estimate the amount of (99m)Tc and its ratio relative to (99g)Tc and other radioisotopes which must be considered reaction contaminants, potentially contributing to additional patient dose in diagnostic studies.

Theoretical study of diaquamalonatozinc(II) single crystal for applications in non-linear optical devices

Science.gov (United States)

Chakraborty, Mitesh; Rai, Vineet Kumar

2017-12-01

The aim of the present paper is to employ theoretical methods to investigate the zero field splitting (ZFS) parameter and to investigate the position of the dopant in the host. These theoretical calculations have been compared with the empirical results. The superposition model (SPM) with the microscopic spin-Hamiltonian (MSH) theory and the coefficient of fractional parentage have been employed to investigate the dopant manganese(II) ion substitution in the diaquamalonatozinc(II) (DAMZ) single crystal. The magnetic parameters, viz. g-tensor and D-tensor, has been determined by using the ORCA program package developed by F Neese et al. The unrestricted Kohn-Sham orbitals-based Pederson-Khanna (PK) as the unperturbed wave function is observed to be the most suitable for the computational calculation of spin-orbit tensor (D^{SO}) of the axial ZFS parameter D. The effects of spin-spin dipolar couplings are taken into account. The unrestricted natural orbital (UNO) is used for the calculation of spin-spin dipolar contributions to the ZFS tensor. A comparative study of the quantum mechanical treatment of Pederson-Khanna (PK) with coupled perturbation (CP) is reported in the present study. The unrestricted Kohn-Sham-based natural orbital with Pederson-Khanna-type of perturbation approach validates the experimental results in the evaluation of ZFS parameters. The theoretical results are appropriate with the experimental ones and indicate the interstitial occupancy of Mn^{2+} ion in the host matrix.

Updated Collisional Ionization Equilibrium Calculated for Optically Thin Plasmas

Science.gov (United States)

Savin, Daniel Wolf; Bryans, P.; Badnell, N. R.; Gorczyca, T. W.; Laming, J. M.; Mitthumsiri, W.

2010-03-01

Reliably interpreting spectra from electron-ionized cosmic plasmas requires accurate ionization balance calculations for the plasma in question. However, much of the atomic data needed for these calculations have not been generated using modern theoretical methods and their reliability are often highly suspect. We have carried out state-of-the-art calculations of dielectronic recombination (DR) rate coefficients for the hydrogenic through Na-like ions of all elements from He to Zn as well as for Al-like to Ar-like ions of Fe. We have also carried out state-of-the-art radiative recombination (RR) rate coefficient calculations for the bare through Na-like ions of all elements from H to Zn. Using our data and the recommended electron impact ionization data of Dere (2007), we present improved collisional ionization equilibrium calculations (Bryans et al. 2006, 2009). We compare our calculated fractional ionic abundances using these data with those presented by Mazzotta et al. (1998) for all elements from H to Ni. This work is supported in part by the NASA APRA and SHP SR&T programs.

Normal coordinate treatment of liquid water and calculation of vapor pressure isotope effects

International Nuclear Information System (INIS)

Gellai, B.; Van Hook, W.A.

1983-01-01

A vibrational analysis of liquid water is reported, assuming a completely hydrogen-bonded network with continuously varying strengths of the hydrogen bonds. Frequency distribution calculations are made for intramolecular stretching and bending modes and for the intramolecular frequency region. The calculated distributions are compared with the experimental spectroscopic ones. As another test, vapor pressure isotope effects are calculated from the theoretical distributions for some isotopic water molecules. Results are compared with those of other authors obtained from a mixture model. (author)

Method for consequence calculations for severe accidents

International Nuclear Information System (INIS)