YAN Rui; CHEN Yong; GAO Fu-wang; HUANG Fu-qiong
2008-01-01
Based on linear poroelastic theory of ideal poroelastic media, we apply the mathematic expression between pore pressure and volume strain for well-aquifer system to analyzing the observed data of water level and volume strain changes aroused by Sumatra Ms8.7 (determined by China Seismic Networks Center) seismic waves at Changping, Beijing, station on December 26, 2004 from both time and frequency domain. The response coefficients of water level fluctuation to volume strain are also calculated when seismic waves were passing through confined aquifer. A method for estimating Skempton constant B is put forward, which provide an approach for understanding of the characteristics of aquifer.
Analysis of the chemical equilibrium of combustion at constant volume
Marius BREBENEL
2014-01-01
Determining the composition of a mixture of combustion gases at a given temperature is based on chemical equilibrium, when the equilibrium constants are calculated on the assumption of constant pressure and temperature. In this paper, an analysis of changes occurring when combustion takes place at constant volume is presented, deriving a specific formula of the equilibrium constant. The simple reaction of carbon combustion in pure oxygen in both cases (constant pressure and constant ...
As of February 3, 1975, 175 neutron group constants had been derived from the Evaluated Nuclear Data Library (ENDL) at LLL. In this volume, tables and graphs of the constants are presented along with the conventions used in their preparation. (U.S.)
Analysis of the chemical equilibrium of combustion at constant volume
Marius BREBENEL
2014-04-01
Full Text Available Determining the composition of a mixture of combustion gases at a given temperature is based on chemical equilibrium, when the equilibrium constants are calculated on the assumption of constant pressure and temperature. In this paper, an analysis of changes occurring when combustion takes place at constant volume is presented, deriving a specific formula of the equilibrium constant. The simple reaction of carbon combustion in pure oxygen in both cases (constant pressure and constant volume is next considered as example of application, observing the changes occurring in the composition of the combustion gases depending on temperature.
GRUCAL, a computer program for calculating macroscopic group constants
Nuclear reactor calculations require material- and composition-dependent, energy averaged nuclear data to describe the interaction of neutrons with individual isotopes in material compositions of reactor zones. The code GRUCAL calculates these macroscopic group constants for given compositions from the material-dependent data of the group constant library GRUBA. The instructions for calculating group constants are not fixed in the program, but will be read at the actual execution time from a separate instruction file. This allows to accomodate GRUCAL to various problems or different group constant concepts. (orig.)
Osmosis at constant volume. Negative pressure
Zupanovic, Pasko; Brumen, Milan; Fajmut, Ales; Juretic, Davor
2009-01-01
A thermodynamic state of solvent and solution separated with an elastic semipermeable membrane, in the box with a fixed volume, is considered. It is shown that the minimum of the free energy is accompanied by the compression of the solution and tension of the solvent caused by the transfer of solvent molecules into compartment with solution. The tensile state of the solvent is described in terms of negative pressure. It is found that the negative pressure as well as compression pressure is of the order of osmotic pressure given by van't Hoff equation. It is proposed that this mechanism could be responsible for the water uptake in tall trees.
A code to calculate multigroup constants for fast neutron reactor
KQCS-2 code is a new improved version of KQCS code, which was designed to calculate multigroup constants for fast neutron reactor. The changes and improvements on KQCS are described in this paper. (author)
Calculated Atomic Volumes of the Actinide Metals
Skriver, H.; Andersen, O. K.; Johansson, B.
1979-01-01
The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium.......The equilibrium atomic volume is calculated for the actinide metals. It is possible to account for the localization of the 5f electrons taking place in americium....
Calculation of local elastic constants at a metallic grain boundary
A new atomistic-simulation method for calculating the full local elastic-constant tensor in terms of local stress and local strain for inhomogeneous systems is described. Results of simulations of an isolated high-angle twist grain boundary are presented. A dramatic reduction in resistance to shear parallel to the grain boundary is observed, and its relation to structural disorder is discussed
Benchmark calculations of the shielding constants in the water dimer
Pecul, Magdalena; Lewandowski, Józef; Sadlej, Joanna
2001-01-01
The NMR shielding constants in (H 2O) 2 have been calculated using GIAO-SCF, MP2, MP4 and CCSD methods and for a range of basis sets. According to the obtained results the 6-311++G ** or aug-cc-pVDZ basis sets are recommended for SCF calculations, and the aug-cc-pVXZ series is suggested for correlated calculations of the interaction-induced changes in the shielding constants. The counterpoise correction improves the results towards the basis set limit and is essential in the case of 17O shielding. Correlation effects are substantial for the changes in 17O shielding, less so for 1H shielding. They are overestimated by the MP2 method.
Heating pulse tests under constant volume on natural Boom clay
Lima, Analice; Romero Morales, Enrique Edgar; Gens Solé, Antonio; Muñoz, Juan Jorge; Li, X. L.
2009-01-01
Boom clay formation is a potential natural host rock for geological disposal of High Level Nuclear Waste in Belgium. Heating pulse tests with controlled power supply (maximum temperature was limited to 85ºC) and controlled hydraulic boundary conditions were performed under nearly constant volume conditions to study the impact of thermal loads on this clay formation. Selected test results on impact borehole samples retrieved in horizontal direction are presented and discussed. Attention is foc...
Chemistry of tributyl phosphate and nitric acid at constant volume
This paper addresses the reaction of tributyl phosphate (TBP) with nitric acid (HNO3). The reaction pressure of TBP/HNO3 mixtures as a function of time was measured under constant volume. A simplified model, which parametrically includes autocatalysis, was used to plot the total gas production of the reaction as a function of time. Comparison of the functions shows a rough equivalence in the induction time, reaction time, and total gas production. Predictions of the amounts of reaction products as a function of time were made based on assumptions regarding autocatalysis and using rate constants from experimental data. The derived reaction mechanisms and experimental results have several implications. Tests with a large amount of venting and high surface to volume ratio will show very different behavior than tests with increasing confinement and low surface to volume ratios. The amount alkyl nitrate, carbon monoxide, or hydrogen that reacts within the organic phase is limited by their solubilities and volatilities. The overall yield of both heat and gas per mol of nitric acid or TBP will vary significantly depending on the amount of solution, free volume, and vessel vent capacity
Macroscopic multigroup constants for accelerator driven system core calculation
The high-level wastes stored in facilities above ground or shallow repositories, in close connection with its nuclear power plant, can take almost 106 years before the radiotoxicity became of the order of the background. While the disposal issue is not urgent from a technical viewpoint, it is recognized that extended storage in the facilities is not acceptable since these ones cannot provide sufficient isolation in the long term and neither is it ethical to leave the waste problem to future generations. A technique to diminish this time is to transmute these long-lived elements into short-lived elements. The approach is to use an Accelerator Driven System (ADS), a sub-critical arrangement which uses a Spallation Neutron Source (SNS), after separation the minor actinides and the long-lived fission products (LLFP), to convert them to short-lived isotopes. As an advanced reactor fuel, still today, there is a few data around these type of core systems. In this paper we generate macroscopic multigroup constants for use in calculations of a typical ADS fuel, take into consideration, the ENDF/BVI data file. Four energy groups are chosen to collapse the data from ENDF/B-VI data file by PREPRO code. A typical MOX fuel cell is used to validate the methodology. The results are used to calculate one typical subcritical ADS core. (author)
Maxwell-averaged reaction rates (sigma v-bar) are presented for 24 interactions between 1H, 2H, 3H, 3He, 4He, 6Li, 7Li, 10B, and 11B ions. The reactions rates are calculated by use of the evaluated data of the LLL Evaluated Nuclear Data Library (ENDL). 5 figures, 5 tables
Premixed combustion under electric field in a constant volume chamber
Cha, Min Suk
2012-12-01
The effects of electric fields on outwardly propagating premixed flames in a constant volume chamber were experimentally investigated. An electric plug, subjected to high electrical voltages, was used to generate electric fields inside the chamber. To minimize directional ionic wind effects, alternating current with frequency of 1 kHz was employed. Lean and rich fuel/air mixtures for both methane and propane were tested to investigate various preferential diffusion conditions. As a result, electrically induced instability showing cracked structure on the flame surface could be observed. This cracked structure enhanced flame propagation speed for the initial period of combustion and led to reduction in flame initiation and overall combustion duration times. However, by analyzing pressure data, it was found that overall burning rates are not much affected from the electric field for the pressurized combustion period. The reduction of overall combustion time is less sensitive to equivalence ratio for methane/air mixtures, whereas the results demonstrate pronounced effects on a lean mixture for propane. The improvement of combustion characteristics in lean mixtures will be beneficial to the design of lean burn engines. Two hypothetical mechanisms to explain the electrically induced instability were proposed: 1) ionic wind initiated hydrodynamic instability and 2) thermodiffusive instability through the modification of transport property such as mass diffusivity. © 2012 IEEE.
46 CFR 69.65 - Calculation of volumes.
2010-10-01
... 46 Shipping 2 2010-10-01 2010-10-01 false Calculation of volumes. 69.65 Section 69.65 Shipping... MEASUREMENT OF VESSELS Convention Measurement System § 69.65 Calculation of volumes. (a) Volumes V and Vc used... other calculations which relate to the form of the vessel (such as displacement volumes and center...
A diagnostic method has been developed to interpret the results of basic combustion studies with diesel-like fuels performed in a constant volume reactor originally conceived for cetane number measurements. The main target of the method is to calculate the instantaneous heat release over time from the chamber pressure experimental signal. The method incorporates filtering of the raw data to eliminate the oscillations recorded as a consequence of the location of the pressure sensor. It considers homogeneity of the gaseous mixture (single zone model) and change in its composition due to the combustion process. A semi-empirical heat transfer model was also proposed and its coefficients were fitted from experimental results obtained in the constant volume chamber using diesel fuel. -- Highlights: • A diagnostic model for constant volume reactors has been developed and tested. • Updating the gas composition after combustion improves accuracy of the method. • Heat transfer coefficients are used for the fulfillment of boundary conditions. • The model provides a deeper insight than the apparent heat release analysis
Hashimoto, Hiroyoshi; Kawano, Tomohiko; Momma, Toshiyuki; Uesaka, Katsumi
Ministry of Land, Infrastructure, Transport and Tourism of Japan is going to make maximum use of vehicle detectors installed at national roads around the country and efficiently gather traffic volume data from wide areas by estimating traffic volumes within adjacent road sections based on the constant observation data obtained from the vehicle detectors. Efficient processing of outliers and missing values in constant observation data are needed in this process. Focusing on the processing of singular and missing values, the authors have developed a series of algorithms to calculate hourly traffic volumes in which a required accuracy is secured based on measurement data obtained from vehicle detectors. The algorithms have been put to practical uses. The main characteristic of these algorithms is that they use data accumulated in the past as well as data from constant observation devices in adjacent road sections. This paper describes the contents of the developed algorithms and clarifies their accuracy using actual observation data and by making comparis on with other methods.
Rate Constant Calculation for Thermal Reactions Methods and Applications
DaCosta, Herbert
2011-01-01
Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-preci
The KIVA code developed at the Los Alamos Scientific Laboratory was used to model the flow and heat transfer in a constant volume bomb. Good agreement was obtained between calculated results and experimental measurements for both the swirl velocity and temperature fields. Correlations are presented which relate the instantaneous Nusselt number and dimensionless decay rate of angular momentum with an instantaneous Reynold's number
Efficiency characteristics of a new quasi-constant volume combustion spark ignition engine
Dorić Jovan Ž.
2013-01-01
Full Text Available A zero dimensional model has been used to investigate the combustion performance of a four cylinder petrol engine with unconventional piston motion. The main feature of this new spark ignition (SI engine concept is the realization of quasi-constant volume (QCV during combustion process. Presented mechanism is designed to obtain a specific motion law which provides better fuel consumption of internal combustion (IC engines. These advantages over standard engine are achieved through synthesis of unconventional piston mechanism. The numerical calculation was performed for several cases of different piston mechanism parameters, compression ratio and engine speed. Calculated efficiency and power diagrams are plotted and compared with performance of ordinary SI engine. The results show that combustion during quasi-constant volume has significant impact on improvement of efficiency. The main aim of this paper is to find a proper kinematics parameter of unconventional piston mechanism for most efficient heat addition in SI engines.[Acknowledgment. This research was done as a part of project TR31046 "Improvement of the quality of tractors and mobile systems with the aim of increasing competitiveness and preserving soil and environment", supported by Serbian Ministry of Science and Technological Development.
PHAST, Calculation of isotope equilibrium constants for geochemical models
1 - Description of program or function: The geochemical part of the program has the capability to perform a wide range of chemical reaction calculations that include aqueous complexation, mineral equilibria, surface complexation, ion exchange, solid-solution equilibria, gas-phase equilibration, and general kinetic reactions. In addition, geochemical simulations, which include all of these types of reaction calculations plus mixing, irreversible reactions, and temperature variation, may be used to define initial and chemical boundary conditions for the reaction-transport simulations. Essentially, any modeling capability available in PHREEQC may be used to establish initial and boundary conditions for the reactive-transport simulation of PHAST. All spatially distributed properties are defined by zones that are rectangular prisms. Zones may overlap, in which case the order of definition is important because the last specification of a property for a cell or element will be the one used in the simulation. The units for input of properties may be a mixture of English and SI metric, however, all output data are SI metric with a user-selected time unit. The transport part of PHAST is written in Fortran 90 and the geochemical part is written in C. Both parts dynamically allocate any computer memory necessary for program execution. Little effort has been expended to minimize storage requirements. Consequently, depending on the size of the domain, the program may require relatively large amounts of memory for execution. In the application of PHAST, it is advisable to progress from simple to increasingly complicated simulations. First, the geochemical model PHREEQC should be used to evaluate chemical reactions by the use of reaction-path and then 1D-transport calculations. Second, PHAST should be used in flow-only mode to obtain an acceptable model of the flow system. Finally, PHAST should be used for reaction-transport calculations that combine the flow simulation with
Considerations on the calculation of volumes in two planning systems
The discrepancies in the calculation of the same volume between different planning systems impact on dose-volume histograms and therefore clinical assessment of dosimetry for patients. The transfer, by a local network, tomographic study (CT) and contours of critical organs of patients, between our two planning systems allows us to evaluate the calculation of identical volumes.
Interactions between molecules in screening constants calculations by CHF-GIAO method
Solid ammonia and methyl cyanide has been used as model substances for study of intermolecular effects in screening constants calculation. The NMR gas-to-liquid shift effects have been measured and correlated with theoretical calculations
Elastic constants and thermodynamic properties of Mg2SixSn1-x from first-principles calculations
Liu Na-Na; Song Ren-Bo; Du Da-Wei
2009-01-01
This paper stuides the elastic constants and some thermodynamic properties of Mg2SixSn1-x (x = 0, 0.25, 0.5, 0.75, 1) compounds by first-principles total energy calculations using the pseudo-potential plane-waves approach based on density functional theory, within the generalized gradient approximation for the exchange and correlation potential. The elastic constants of Mg2SixSn1-x were calculated. It shows that, at 273 K, the elastic constants of Mg2Si and Mg2Sn are well consistent with previous experimental data. The isotropy decreases with increasing Sn content. The dependences of the elastic constants, the bulk modulus, the shear modulus and the Debye temperatures of Mg2Si and Mg2Si0.5Sn0.5 on pressure were discussed. Through the quasi-harmonic Debye model, in which phononic effects were considered, the specific heat capacities of Mg2SixSn1-x at constant volume and constant pressure were calculated. The calculated specific heat capacities are well consistent with the previous experimental data.
GRUCAL: a program system for the calculation of macroscopic group constants
Nuclear reactor calculations require material- and composition-dependent, energy-averaged neutron physical data in order to decribe the interaction between neutrons and isotopes. The multigroup cross section code GRUCAL calculates these macroscopic group constants for given material compositions from the material-dependent data of the group constant library GRUBA. The instructions for calculating group constants are not fixed in the program, but are read in from an instruction file. This makes it possible to adapt GRUCAL to various problems or different group constant concepts
A Simple and Convenient Method of Multiple Linear Regression to Calculate Iodine Molecular Constants
Cooper, Paul D.
2010-01-01
A new procedure using a student-friendly least-squares multiple linear-regression technique utilizing a function within Microsoft Excel is described that enables students to calculate molecular constants from the vibronic spectrum of iodine. This method is advantageous pedagogically as it calculates molecular constants for ground and excited…
Calculation Method of Kinetic Constants for the Mathematical Model Peat Pyrolysis
Plakhova Tatyana
2014-01-01
Full Text Available Relevance of the work is related to necessity to simplify the calculation of kinetic constants for the mathematical model peat pyrolysis. Execute transformations of formula Arrhenius law. Degree of conversion is expressed in terms mass changes of sample. The obtained formulas help to calculate the kinetic constants for any type of solid organic fuels
NUMERICAL INTEGRATION IN VOLUME CALCULATION OF IRREGULAR ANTICLINES
Tomislav Malvić; Rajna Rajić; Petra Slavinić; Kristina Novak Zelenika
2014-01-01
The volume of geological structures is often calculated by using the definite integral. Though in some cases the integral can be solved analytically, in practice we usually approximate its value by numerical integration techniques. The application of definite integral in volume calculation is illustrated by two examples. The volume of Mount Fuji, the world-known “conic” geomorphological structure, is calculated by analytical integration. Two basic numerical integration methods, that is, the t...
NUMERICAL INTEGRATION IN VOLUME CALCULATION OF IRREGULAR ANTICLINES
Tomislav Malvić
2014-12-01
Full Text Available The volume of geological structures is often calculated by using the definite integral. Though in some cases the integral can be solved analytically, in practice we usually approximate its value by numerical integration techniques. The application of definite integral in volume calculation is illustrated by two examples. The volume of Mount Fuji, the world-known “conic” geomorphological structure, is calculated by analytical integration. Two basic numerical integration methods, that is, the trapezoidal and Simpson’s rule are applied to subsurface hydrocarbon reservoir volume calculation, where irregular anticline is approximated by a frustum of a right circular cone.
Calculations on the hyperfine constants of the ground states for lithium-like system
Wu Xiao-Li; Yu Kai-Zhi; Gou Bing-Cong; Zhang Meng
2007-01-01
In this paper a relativistic many-body perturbation calculation is performed to calculate the hyperfine constants of the ground states for lithium-like isoelectronic sequence. Zeroth-order hyperfine constants are calculated with Dirac-Fock wavefunctions, and the finite basis sets of the Dirac-Fock equations are constructed by B splines. With the finite basis sets, the core polarization and the correlation effect are evaluated.
Elastic constants of Al and TiN calculated by ab initio method
张铭; 申江; 何家文
2001-01-01
The elastic constants of Al single crystal were calculated by ab initio method for calibration. Three deformation directions were selected in order to obtain the different constants of c11, c12 and c44. The cohesion energy curves of the three deformation directions were calculated. The results of the second order partial differential at the equilibrium point of the cohesion energy curve provide the elastic constants of the Al single crystal. The changes of crystal symmetry and lattice can lead to the deviations of the calculated cohesion energy curves and the accurate elastic constants can not be obtained, but when the correction is taken into calculation, the calculated results are very close to the literature data. It is very difficult to obtain the elastic constants of thin films by experiment and the data from the handbook are scattered in a large scale. However, the elastic constants calculated by this method can be served as a standard. Though the errors of TiN elastic constants calculated by this method are a little higher than that for Al, the results are acceptable.
Developing a program for calculating the volume of earthwork
Žuber, Iztok
2015-01-01
When constructing a facility, earthworks have a great impact on the cost of the project. Calculating the volume of earthwork is therefore a common procedure in the field of Geodesy. Because of the frequency of the procedure it is smart to make it as efficient and automated as possible. This bachelor thesis deals with calculating volumes of excavations and volumes of embankments. The emphasis of the thesis is in the practical case study where we developed a computer program for cal...
Vargas, Francisco M.
2014-01-01
The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…
Calculation of Henry constant on the base of critical parameters of adsorbable gas
Calculation of Henry constant using correlation between critical parameters Psub(c), Tsub(c) and adsorption energy, determined by the value of internal pressure in molecular field of adsorbent, has been made. The calculated Henry constants for Ar, Kr and Xe, adsorbed by MoS2 and zeolite NaX, are compared with the experimental ones. The state of the molecules adsorbed is evaluated
Small volume of balls, large volume entropy and the Margulis constant
Sabourau, Stéphane
2016-01-01
In his seminal work about bounded cohomology, M. Gromov showed that, under some topological conditions, every closed Riemannian manifold of small volume has large volume entropy. In this article, we strengthen some aspects of this result using an alternative approach. More precisely, we prove that, under some similar, yet different, topological assumptions, every closed Riemannian manifold whose volume of balls is small has large volume entropy. Along the proof of this result, we establish a ...
Teale, Andrew M.; Lutnæs, Ola B.; Helgaker, Trygve; Tozer, David J.; Gauss, Jürgen
2013-01-01
Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by a careful comparison with experimental data, taking into account zero-point vibrational corrections. Coupled-cluster basis-set convergence is analyzed and extrapolation techniques are employed to estimate basis-set-limit quantities, thereby establishing an accurate benchmark data set. Together with the set provided for rotational g-tensors and magnetizabilities in our previous work [O. B. Lutnæs, A. M. Teale, T. Helgaker, D. J. Tozer, K. Ruud, and J. Gauss, J. Chem. Phys. 131, 144104 (2009)], 10.1063/1.3242081, it provides a substantial source of consistently calculated high-accuracy data on second-order magnetic response properties. The utility of this benchmark data set is demonstrated by examining a wide variety of Kohn-Sham exchange-correlation functionals for the calculation of these properties. None of the existing approximate functionals provide an accuracy competitive with that provided by CCSD or CCSD(T) theory. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of Kohn-Sham calculations constrained to give the same electronic density. Routes to future improvements are discussed in light of this comparison.
Effective technique for thermal constants calculation for uranium-water lattices
In paper method of one-group thermal constants calculation for uranium-water lattices is suggested. According to the method neutron thermalization is taken into account without regard for cell multigroup fluxes. Numerical calculations of absorption and fission cross-sections are made for a typical uranium-water lattice with various enrichment and show that method is suitable for use in many variant calculations
Comment on 'The vacuum field energy in a constant volume cavity'
Full text: As a member of the Editorial Board of this journal, I have been urged to respond to an article I have found to be wrong. This is the paper 'The vacuum field energy in a constant volume cavity' by Weigand and Guerra. These authors have investigated the Casimir effect (i.e. the force due to the zero-point energy of the electromagnetic radiation) for a prismatic cavity with perfectly conducting walls. Unfortunately the authors do not seem to have been aware of previous work on this subject, in particular by Lukosz and by Balian and Duplantier. It had been found that in the case of a cavity with wedges, such as a prismatic one, infinite Casimir forces are obtained if the walls are assumed to remain ideal conductors up to arbitrarily high frequencies; for obtaining physically relevant results, it is necessary to take into account that any material becomes transparent to electromagnetic radiations at high enough frequency. The correct Casimir energy has, as its leading term, a contribution proportional to the total length of the wedges. Thus, contrary to the claim, there is no phase transition when the shape of the prismatic cavity is varied. The calculations and results are not valid because the starting point is incorrect. In a cavity of finite volume V the density of modes cannot be approximated by 8πVν2/c3, even cut at the minimum eigenfrequency. The actual density of modes has corrections which are the very source of the Casimir effect. Furthermore, it is necessary to take into account the forces on both sides of the cavity walls. (After having been shown a draft of this Comment, the authors wrote to the Managing Editor that 'the aim of [their] paper is not the calculation of the true Casimir forces'). (author). Letter-to-the-editor
A Calculation Approach to Elastic Constants of Crystallines at High Pressure and Finite Temperature
向士凯; 蔡灵仓; 张林; 经福谦
2002-01-01
Elastic constants of Na and Li metals are calculated successfully for temperatures up to 350K and pressures up to 30 GPa using a scheme without involving any adjustable parameter. Elastic constants are assumed to depend only on an effective pair potential that is only determined by the average interatomic distance. Temperature has an effect on elastic constants by way of charging the equilibrium. The elastic constants can be obtained by fitting the relationship between total energy and strain tensor using the new set of lattice parameters obtained by calculating displacement of atoms at the finite temperature and at a fixed pressure. The relationship between the effective pair potential and the interatomic distance is fitted by using a series of data of cohesive energy corresponding to lattice parameters.
On the Calculation of Reactor Time Constants Using the Monte Carlo Method
Full-core reactor dynamics calculation involves the coupled modelling of thermal hydraulics and the time-dependent behaviour of core neutronics. The reactor time constants include prompt neutron lifetimes, neutron reproduction times, effective delayed neutron fractions and the corresponding decay constants, typically divided into six or eight precursor groups. The calculation of these parameters is traditionally carried out using deterministic lattice transport codes, which also produce the homogenised few-group constants needed for resolving the spatial dependence of neutron flux. In recent years, there has been a growing interest in the production of simulator input parameters using the stochastic Monte Carlo method, which has several advantages over deterministic transport calculation. This paper reviews the methodology used for the calculation of reactor time constants. The calculation techniques are put to practice using two codes, the PSG continuous-energy Monte Carlo reactor physics code and MORA, a new full-core Monte Carlo neutron transport code entirely based on homogenisation. Both codes are being developed at the VTT Technical Research Centre of Finland. The results are compared to other codes and experimental reference data in the CROCUS reactor kinetics benchmark calculation. (author)
Calculation of cell volumes and surface areas in MCNP
MCNP is a general Monte Carlo neutron-photon particle transport code which treats an arbitrary three-dimensional configuration of materials in geometric cells bounded by first- and second-degree surfaces, and some special fourth-degree surfaces. It is necessary to calculate cell volumes and surface areas so that cell masses, fluxes, and other important information can be determined. The volume/area calculation in MCNP computes cell volumes and surface areas for cells and surfaces rotationally symmetric about any arbitrary axis. 5 figures, 1 table
Buryak, Ilya; Vigasin, Andrey A.
2015-12-01
The present paper aims at deriving classical expressions which permit calculation of the equilibrium constant for weakly interacting molecular pairs using a complete multidimensional potential energy surface. The latter is often available nowadays as a result of the more and more sophisticated and accurate ab initio calculations. The water dimer formation is considered as an example. It is shown that even in case of a rather strongly bound dimer the suggested expression permits obtaining quite reliable estimate for the equilibrium constant. The reliability of our obtained water dimer equilibrium constant is briefly discussed by comparison with the available data based on experimental observations, quantum calculations, and the use of RRHO approximation, provided the latter is restricted to formation of true bound states only.
Buryak, Ilya; Vigasin, Andrey A., E-mail: vigasin@ifaran.ru [Obukhov Institute of Atmospheric Physics, Russian Academy of Sciences, 3 Pyzhevsky per., 119017 Moscow (Russian Federation)
2015-12-21
The present paper aims at deriving classical expressions which permit calculation of the equilibrium constant for weakly interacting molecular pairs using a complete multidimensional potential energy surface. The latter is often available nowadays as a result of the more and more sophisticated and accurate ab initio calculations. The water dimer formation is considered as an example. It is shown that even in case of a rather strongly bound dimer the suggested expression permits obtaining quite reliable estimate for the equilibrium constant. The reliability of our obtained water dimer equilibrium constant is briefly discussed by comparison with the available data based on experimental observations, quantum calculations, and the use of RRHO approximation, provided the latter is restricted to formation of true bound states only.
Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy.
Piccini, GiovanniMaria; Alessio, Maristella; Sauer, Joachim
2016-04-18
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for computational quantum chemistry. We present a divide-and-conquer strategy that departs from the potential energy surfaces obtained by standard density functional theory with inclusion of dispersion. The energies of the reactant and transition structures are refined by wavefunction-type calculations for the reaction site. Thermal effects and entropies are calculated from vibrational partition functions, and the anharmonic frequencies are calculated separately for each vibrational mode. This method is applied to a key reaction of an industrially relevant catalytic process, the methylation of small alkenes over zeolites. The calculated reaction rate constants (free energies), pre-exponential factors (entropies), and enthalpy barriers show that our computational strategy yields results that agree with experiment within chemical accuracy limits (less than one order of magnitude). PMID:27008460
Elastic Constants of Na and K from Non-parameter Perturbation Calculation
陈军; 经福谦; 陈栋泉; 张景琳; 段素清
2001-01-01
Combining a linear muffin-tin orbital method, which can be used to calculate the total energy and pressure of solids in a self-consistent manner, with a generalized elastic energy equation, a non-parameter perturbation method has been proposed to compute the elastic constant for cubic metals. The pressure dependence of the shear modulus and bulk modulus forNa and K was calculated. It was found that the computed results agree well with experiments.
Quantum Chemical Calculations of EPR-Hyperfine Coupling Constants for Transition Metal Complex
In this this study the performance of various density functional approaches for calculation of electron paramagnetic resonance hyperfine coupling constants in transition metal complexes was studied. Several gradient-corrected as well as hybrid functionals have been validated by comparison with experimental data and high-level coupled-cluster calculation for 21 systems, representing a variety of bonding situations. Second part of this work represents an analysis and interpretation of spin-polarization effects in first transition metal complexes
Accommodating volume-constant age-dependent optical (AVOCADO) model of the crystalline GRIN lens.
Sheil, Conor J; Goncharov, Alexander V
2016-05-01
The purpose of this manuscript is to introduce a new age-dependent model of the human lens with two GRIN power distributions (axial and radial) that allow decoupling of its refractive power and axial optical path length. The aspect ratio of the lens core can be held constant under accommodation, as well as the lens volume by varying the asphericity of the lens external surfaces. The spherical aberration calculated by exact raytracing is shown to be in line with experimental data. The proposed model is compared to previous GRIN models from the literature, and it is concluded that the features of the new model will be useful for GRIN reconstruction in future experimental studies; in particular, studies of the accommodation-dependent properties of the ageing human eye. A proposed logarithmic model of the lens core enables decoupling of three fundamental optical characteristics of the lens, namely axial optical path length, optical power and third-order spherical aberration, without changing the external shape of the lens. Conversely, the near-surface GRIN structure conforms to the external shape of the lens, which is necessary for accommodation modelling. PMID:27231637
Calculation of the connective constant for self-avoiding walks via the pivot algorithm
Clisby, Nathan
2013-01-01
We calculate the connective constant for self-avoiding walks on the simple cubic lattice to unprecedented accuracy, using a novel application of the pivot algorithm. We estimate that \\mu = 4.684 039 931(27). Our method also provides accurate estimates of the number of self-avoiding walks, even for walks with millions of steps.
Calculating the Thermal Rate Constant with Exponential Speed-Up on a Quantum Computer
Lidar, D A; Lidar, Daniel A.; Wang, Haobin
1999-01-01
It is shown how to formulate the ubiquitous quantum chemistry problem of calculating the thermal rate constant on a quantum computer. The resulting exact algorithm scales exponentially faster with the dimensionality of the system than all known ``classical'' algorithms for this problem.
Temperature-dependent elastic stiffness constants (cijs), including both the isothermal and isoentropic ones, have been predicted for rhombohedral α-Al2O3 and monoclinic θ-Al2O3 in terms of a quasistatic approach, i.e., a combination of volume-dependent cijs determined by a first-principles strain versus stress method and direction-dependent thermal expansions obtained by first-principles phonon calculations. A good agreement is observed between the predictions and the available experiments for α-Al2O3, especially for the off-diagonal elastic constants. In addition, the temperature-dependent cijs predicted herein, in particular the ones for metastable θ-Al2O3, enable the stress analysis at elevated temperatures in thermally grown oxides containing α- and θ-Al2O3, which are crucial to understand the failure of thermal barrier coatings in gas-turbine engines.
Elsharkawy, A.M.; Foda, S.G. [Kuwait University, Safat (Kuwait). Petroleum Engineering Dept.
1998-03-01
Currently, two approaches are being used to predict the changes in retrograde gas condensate composition and estimate the pressure depletion behavior of gas condensate reservoirs. The first approach uses the equation of states whereas the second uses empirical correlations. Equations of states (EOS) are poor predictive tools for complex hydrocarbon systems. The EOS needs adjustment against phase behavior data of reservoir fluid of known composition. The empirical correlation does not involve numerous numerical computations but their accuracy is limited. This study presents two general regression neural network (GRNN) models. The first model, GRNNM1, is developed to predict dew point pressure and gas compressibility at dew point using initial composition of numerous samples while the second model, GRNNM2, is developed to predict the changes in well stream effluent composition at any stages of pressure depletion. GRNNM2 can also be used to determine the initial reservoir fluid composition using dew point pressure, gas compressibility at dew point, and reservoir temperature. These models are based on analysis of 142 sample of laboratory studies of constant volume depletion (CVD) for gas condensate systems forming a total of 1082 depletion stages. The database represents a wide range of gas condensate systems obtained worldwide. The performance of the GRNN models has been compared to simulation results of the equation of state. The study shows that the proposed general regression neural network models are accurate, valid, and reliable. These models can be used to forecast CVD data needed for many reservoir engineering calculations in case laboratory data is unavailable. The GRNN models save computer time involved in EOS calculations. The study also show that once these models are properly trained they can be used to cut expenses of frequent sampling and laborious experimental CVD tests required for gas condensate reservoirs. 55 refs., 13 figs., 6 tabs.
Dzuba, V. A.; Flambaum, V. V.
A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods which allow to perform calculations for atoms or ions with different electron structure and which cover practically all periodic table of elements is discussed. Critical compilation of the results of the calculations as well as a review of the most recent results of the analysis are presented.
Dzuba, V A
2008-01-01
A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods which allow to perform calculations for atoms or ions with different electron structure and which cover practically all periodic table of elements is discussed. Critical compilation of the results of the calculations as well as a review of the most recent results of the analysis are presented.
A simple van’t Hoff law for calculating Langmuir constants in clathrate hydrates
Highlights: • Tabulated Langmuir constants of simple gas hydrates for several molecules. • A van’t Hoff law in the 50–300 K temperature range is given for each case. • Practical form of van’t Hoff parameters for planetologists. • Fractional occupancies of guest species can be easily calculated. • An anisotropic guest-water atom–atom potential is used for numerical calculations. - Abstract: This work gives a van’t Hoff law expression of Langmuir constants of different species for determining their occupancy in clathrate hydrates. First, a pairwise site–site interaction potential energy model is used to calculate the Langmuir constants in an otherwise anisotropic potential environment, as a function of temperature. The results are then fitted to a van’t Hoff law expression to give a set of parameters that can be used for calculating clathrates compositions. The van’t Hoff law’s parameters are given for eighteen gas species trapped in the small and large cavities of structure types I and II. The accuracy of this approach is based on a detailed comparison with available experimental and/or previously calculated data for ethane, cyclo-propane, methane and carbon dioxide clathrate hydrates. A comparison with the analytical cell method is also carried out to better understand the importance of asymmetry and possible limitations of the van’t Hoff temperature dependence
Sicilia, E.; de Luca, G.; Chiodo, S.; Russo, N.; Calaminici, P.; Koster, A. M.; Jug, K.
Density functional calculations of the electric field gradient tensor at the nitrogen nucleus in 13 test molecules, containing 14 nitrogen sites, have been performed using the linear combination of Gaussian-type orbital Kohn-Sham density functional theory (LCGTO-KSDFT) approach. Local and gradient corrected functionals were used for all-electron calculations. All the molecular structures were optimized at their respective levels of theory with extended basis sets. Calibrated 14N nuclear quadrupole moments were obtained through a fitting procedure between calculated electric field gradients and experimental nuclear quadrupole coupling constants of the test set of molecules for each basis set and functional considered. With these calibrated 14N nuclear quadrupole moments, the nuclear quadrupole coupling constants of the following selected systems were determined: fluoromethylisonitrile, pyridine, pyrrole, imadazole, pyrazole, 1,8-bis(dimethyl-amino)naphthalene, cyclotetramethylenetetranitramine, cocaine and heroin.
Calculation of nuclear spin-spin coupling constants using frozen density embedding
We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between 199Hg and 13C upon coordination of dimethylsulfoxide solvent molecules
Calculation of nuclear spin-spin coupling constants using frozen density embedding
Götz, Andreas W., E-mail: agoetz@sdsc.edu [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505 (United States); Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States); Visscher, Lucas, E-mail: visscher@chem.vu.nl [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)
2014-03-14
We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.
Calculation of nuclear spin-spin coupling constants using frozen density embedding
Götz, Andreas W.; Autschbach, Jochen; Visscher, Lucas
2014-03-01
We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between 199Hg and 13C upon coordination of dimethylsulfoxide solvent molecules.
Calculation of the connective constant for self-avoiding walks via the pivot algorithm
Clisby, Nathan
2013-06-01
We calculate the connective constant for self-avoiding walks on the simple cubic lattice to unprecedented accuracy, using a novel application of the pivot algorithm. We estimate that μ = 4.684 039 931 ± 0.000 000 027. Our method also provides accurate estimates of the number of self-avoiding walks, even for walks with millions of steps.
Calculation of the connective constant for self-avoiding walks via the pivot algorithm
We calculate the connective constant for self-avoiding walks on the simple cubic lattice to unprecedented accuracy, using a novel application of the pivot algorithm. We estimate that μ = 4.684 039 931 ± 0.000 000 027. Our method also provides accurate estimates of the number of self-avoiding walks, even for walks with millions of steps. (paper)
Lima, Analice; Romero Morales, Enrique Edgar; Vaunat, Jean; Gens Solé, Antonio; Li, X. L.
2009-01-01
Boom clay is a potential geological host formation for High Level Nuclear Waste in Belgium. Impact of thermal loads may play an important role on this clay formation. To this aim, heating pulse tests on intact borehole samples were carried out using an axi-symmetric heating cell. Heating tests under nearly constant volume conditions and different target temperatures (maximum 85°C) were performed under controlled hydraulic boundary conditions. Selected test result are presented and afterwards ...
Efficiency characteristics of a new quasi-constant volume combustion spark ignition engine
Dorić Jovan Ž.; Klinar Ivan J.
2013-01-01
A zero dimensional model has been used to investigate the combustion performance of a four cylinder petrol engine with unconventional piston motion. The main feature of this new spark ignition (SI) engine concept is the realization of quasi-constant volume (QCV) during combustion process. Presented mechanism is designed to obtain a specific motion law which provides better fuel consumption of internal combustion (IC) engines. These advantages over standard engine are achieved through sy...
Rusakova, I. L.; Rusakov, Yu Yu; Krivdin, L. B.
2016-04-01
The theoretical grounds of the modern relativistic methods for quantum chemical calculation of spin–spin coupling constants in nuclear magnetic resonance spectra are considered. Examples and prospects of application of relativistic calculations of these constants in the structural studies of organic and heteroorganic compounds are discussed. Practical recommendations on relativistic calculations of spin–spin coupling constants using the available software are given. The bibliography includes 622 references.
Quantum Monte Carlo calculations of two neutrons in finite volume
Klos, P; Tews, I; Gandolfi, S; Gezerlis, A; Hammer, H -W; Hoferichter, M; Schwenk, A
2016-01-01
Ab initio calculations provide direct access to the properties of pure neutron systems that are challenging to study experimentally. In addition to their importance for fundamental physics, their properties are required as input for effective field theories of the strong interaction. In this work, we perform auxiliary-field diffusion Monte Carlo calculations of the ground and first excited state of two neutrons in a finite box, considering a simple contact potential as well as chiral effective field theory interactions. We compare the results against exact diagonalizations and present a detailed analysis of the finite-volume effects, whose understanding is crucial for determining observables from the calculated energies. Using the L\\"uscher formula, we extract the low-energy S-wave scattering parameters from ground- and excited-state energies for different box sizes.
Calculations on the Fundamental Time-Decay Constant of Water and Polyethylene
The computed time-decay spectrum of the Nelkin, GIN, and MR scattering kernels for water are compared. The spectrum for the Nelkin and GIN kernels were found to be nearly the same. However, the two discrete higher time eigenvalues of the MR kernel, which is in closer agreement with the experimental data on the partial-differential cross-section, are more closely spaced and smaller m magnitude than the corresponding eigenvalues for the other two kernels. In addition, the limit of the discrete spectrum as given by (vΣS)min is approximately 0.22 μsec-1 for the MR kernel and 0.32 μsec-1 for the other scattering kernels. Deviations of less than one percent were found between the calculated and experimental results for the fundamental time-decay constant of water in spherical geometry. The experiments were done by Gon, who made measurements on various-sized systems with bucklings ranging from 0.09 to approximately 3.0 cm-2. The magnitude of the computed fundamental time-decay constant was found not to be particularly sensitive to the kernel used. Comparisons of the calculated and experimentally observed fundamental time-decay constant for polyethylene in cylindrical geometry were also made. For bucklings less than 0.15 cm-2, deviations of less than one percent were noted. For larger bucklings, deviations of approximately two percent were found,except for the largest buckling of approximately 1.5 cm-2 which deviated by six percent. The McMurry scattering kernel was used in the computations on polyethylene. (author)
Efficient Error Calculation for Multiresolution Texture-Based Volume Visualization
LaMar, E; Hamann, B; Joy, K I
2001-10-16
Multiresolution texture-based volume visualization is an excellent technique to enable interactive rendering of massive data sets. Interactive manipulation of a transfer function is necessary for proper exploration of a data set. However, multiresolution techniques require assessing the accuracy of the resulting images, and re-computing the error after each change in a transfer function is very expensive. They extend their existing multiresolution volume visualization method by introducing a method for accelerating error calculations for multiresolution volume approximations. Computing the error for an approximation requires adding individual error terms. One error value must be computed once for each original voxel and its corresponding approximating voxel. For byte data, i.e., data sets where integer function values between 0 and 255 are given, they observe that the set of error pairs can be quite large, yet the set of unique error pairs is small. instead of evaluating the error function for each original voxel, they construct a table of the unique combinations and the number of their occurrences. To evaluate the error, they add the products of the error function for each unique error pair and the frequency of each error pair. This approach dramatically reduces the amount of computation time involved and allows them to re-compute the error associated with a new transfer function quickly.
First principles calculations of the structure and elastic constants of α, β and γ uranium
This study analyzes structural and elastic properties of five uranium crystal structures: the face centered orthorhombic A20 (α phase), the tetragonal D8b (β phase), body centered tetragonal (bct), body centered cubic (γ phase) and face centered cubic structures. Calculations are performed within the density functional theory framework employing the Projector Augmented Wave method and the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE–GGA) of the exchange correlation. The elastic constants are used to compute polycrystalline elastic moduli, Poisson’s ratio and the Debye temperature for all five structures. The α and γ phase properties are compared with theoretical and experimental results. The complex tetragonal 30 atom beta phase is examined in detail. Representation of the β phase by a bct structure is examined; we find that the structure of the β phase is significantly different from the bct phase but exhibits similar elastic properties. This is the first comprehensive investigation into the elastic constants of uranium utilizing the PBE–GGA
A lattice calculation of the decay constants of heavy-light pseudoscalars
A lattice calculation of the decay constants for D and B mesons is described. Results are obtained (in the quenched approximation) from wall-source lattices in Coulomb gauge at β = 6.3, through a procedure that interpolates smoothly between the static approximation of Eichten and the conventional (''heavy'' Wilson fermion) method. The previously observed discrepancy between these two approaches has been understood, and we discuss the resolution and its limitations. We find fD = 206(9) ± 37 MeV, fDs = 231(7) ± 39 MeV, fB = 179(10) ± 39 MeV, and fBs = 203(8) ± 42 MeV. The first error in each result is statistical, resulting from the jackknife procedure applied to the full analysis. The second is our estimate of systematic errors due to scale-breaking, axial current renormalization, and fitting or extrapolation uncertainties
Calculations of the indirect nuclear spin-spin coupling constants of PbH_{4}
Kirpekar, Sheela; Sauer, Stephan P. A.
1999-01-01
approximation and the second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes. The effects of nuclear motion were investigated by calculating the coupling constants as a function of the totally symmetric stretching coordinate. We find that the Fermi contact term......We report ab initio calculations of the indirect nuclear spin-spin coupling constants of PbH4 using a basis set which was specially optimized for correlated calculations of spin-spin coupling constants. All nonrelativistic contributions and the most important part of the spin-orbit correction were...
Grenev, I. V.; Gavrilov, V. Yu.
2014-01-01
Adsorption isotherms of molecular hydrogen are measured at 77 K in a series of AlPO alumophosphate zeolites with different microchannel sizes. The potential of the intermolecular interaction of H2 is calculated within the model of a cylindrical channel of variable size. Henry constants are calculated for this model for arbitrary orientations of the adsorbate molecules in microchannels. The experimental and calculated values of the Henry adsorption constant of H2 are compared at 77 K on AlPO zeolites. The constants of intermolecular interaction are determined for the H2-AlPO system.
Quantum chemical and conventional TST calculations of rate constants for the OH + alkane reaction
Reactions of OH with methane, ethane, propane, i-butane, and n-butane have been modeled using ab initio (MP2) and hybrid DFT (BHandHLYP) methods, and the 6-311G(d,p) basis set. Furthermore, single-point calculations at the CCSD(T) level were carried out at the optimized geometries. The rate constants have been calculated using the conventional transition-state theory (CTST). Arrhenius equations are proposed in the temperature range of 250-650 K. Hindered Internal Rotation partition functions calculations were explicitly carried out and included in the total partition functions. These corrections showed to be relevant in the determination of the pre-exponential parameters, although not so important as in the NO3 + alkane reactions [G. Bravo-Perez, J.R. Alvarez-Idaboy, A. Cruz-Torres, M.E. Ruiz, J. Phys. Chem. A 106 (2002) 4645]. The explicit participation of the tunnel effect has been taken into account. The calculated rate coefficients provide a very good agreement with the experimental data. The best agreement for the overall alkane + OH reactions seemed to occur when the BHandHLYP geometries and partition functions are used. For propane and i-butane, in addition to the respective secondary and tertiary H-abstraction channels, the primary one has been considered. These pathways are confirmed to be significant in spite of the large differences in activation energies between primary and secondary or primary and tertiary channels, respectively of propane and i-butane reactions and should not be disregarded
Gas permeation measurement under defined humidity via constant volume/variable pressure method
Jan Roman, Pauls
2012-02-01
Many industrial gas separations in which membrane processes are feasible entail high water vapour contents, as in CO 2-separation from flue gas in carbon capture and storage (CCS), or in biogas/natural gas processing. Studying the effect of water vapour on gas permeability through polymeric membranes is essential for materials design and optimization of these membrane applications. In particular, for amine-based CO 2 selective facilitated transport membranes, water vapour is necessary for carrier-complex formation (Matsuyama et al., 1996; Deng and Hägg, 2010; Liu et al., 2008; Shishatskiy et al., 2010) [1-4]. But also conventional polymeric membrane materials can vary their permeation behaviour due to water-induced swelling (Potreck, 2009) [5]. Here we describe a simple approach to gas permeability measurement in the presence of water vapour, in the form of a modified constant volume/variable pressure method (pressure increase method). © 2011 Elsevier B.V.
Zhu, Dongming; Fox, Dennis S.; Miller, Robert A.; Ghosn, Louis J.; Kalluri, Sreeramesh
2004-01-01
The development of advanced high performance constant-volume-combustion-cycle engines (CVCCE) requires robust design of the engine components that are capable of enduring harsh combustion environments under high frequency thermal and mechanical fatigue conditions. In this study, a simulated engine test rig has been established to evaluate thermal fatigue behavior of a candidate engine combustor material, Haynes 188, under superimposed CO2 laser surface impulsive thermal loads (30 to 100 Hz) in conjunction with the mechanical fatigue loads (10 Hz). The mechanical high cycle fatigue (HCF) testing of some laser pre-exposed specimens has also been conducted under a frequency of 100 Hz to determine the laser surface damage effect. The test results have indicated that material surface oxidation and creep-enhanced fatigue is an important mechanism for the surface crack initiation and propagation under the simulated CVCCE engine conditions.
Hall normalization constants for the Bures volumes of the n-state quantum systems
Slater, Paul B.
1999-11-01
We report the results of certain integrations of quantum-theoretic interest, relying, in this regard, upon recently developed parametrizations of Boya et al (1998 Preprint quant-ph/9810084) of the n × n density matrices, in terms of squared components of the unit (n - 1)-sphere and the n × n unitary matrices. Firstly, we express the normalized volume elements of the Bures (minimal monotone) metric for n = 2 and 3, thereby obtaining `Bures prior probability distributions' over the two- and three-state systems. Then, as a first step in extending these results to n>3, we determine that the `Hall normalization constant' (Cn) for the marginal Bures prior probablity distribution over the (n - 1)-dimensional simplex of the n eigenvalues of the n × n density matrices is, for n = 4, equal to 71 680/icons/Journals/Common/pi" ALT="pi" ALIGN="TOP"/>2. Since we also find that C3 = 35/icons/Journals/Common/pi" ALT="pi" ALIGN="TOP"/>, it follows that C4 is simply equal to 211C3/icons/Journals/Common/pi" ALT="pi" ALIGN="TOP"/>. (C2 itself is known to equal 2/icons/Journals/Common/pi" ALT="pi" ALIGN="TOP"/>.) The constant C5 is also found. It too is associated with a remarkably simple decomposition, involving the product of the eight consecutive prime numbers from 3 to 23. We also preliminarily investigate several cases n>5, with the use of quasi-Monte Carlo integration. We hope that the various analyses reported will prove useful in deriving a general formula (which evidence suggests will involve the Bernoulli numbers) for the Hall normalization constant for arbitrary n. This would have diverse applications, including quantum inference and universal quantum coding.
Hall normalization constants for the Bures volumes of the n-state quantum systems
We report the results of certain integrations of quantum-theoretic interest, relying, in this regard, upon recently developed parametrizations of Boya et al (1998 Preprint quant-ph/9810084) of the nxn density matrices, in terms of squared components of the unit (n-1)-sphere and the nxn unitary matrices. Firstly, we express the normalized volume elements of the Bures (minimal monotone) metric for n=2 and 3, thereby obtaining 'Bures prior probability distributions' over the two- and three-state systems. Then, as a first step in extending these results to n>3, we determine that the 'Hall normalization constant' (Cn) for the marginal Bures prior probability distribution over the (n-1)-dimensional simplex of the n eigenvalues of the nxn density matrices is, for n=4, equal to 71 680/π2. Since we also find that C3=35/π, it follows that C4 is simply equal to 211C3/π. (C2 itself is known to equal 2/π.) The constant C5 is also found. It too is associated with a remarkably simple decomposition, involving the product of the eight consecutive prime numbers from 3 to 23. We also preliminarily investigate several cases n>5, with the use of quasi-Monte Carlo integration. We hope that the various analyses reported will prove useful in deriving a general formula (which evidence suggests will involve the Bernoulli numbers) for the Hall normalization constant for arbitrary n. This would have diverse applications, including quantum inference and universal quantum coding. (author)
Hajlaoui, C., E-mail: hajlaouic@yahoo.fr; Pedesseau, L. [Université Européenne de Bretagne (France); Raouafi, F.; Ben Cheikh Larbi, F. [Université de Carthage, Laboratoire de Physico-Chimie, des Microstructures et des Microsystémes, Institut Préparatoire aux Études Scientifiques et Techniques (Tunisia); Even, J.; Jancu, J.-M. [Université Européenne de Bretagne (France)
2015-08-15
We report first-principle density functional calculations of the spontaneous polarization, piezoelectric stress constants, and elastic constants for the III–V wurtzite structure semiconductors InAs and InP. Using the density functional theory implemented in the VASP code, we obtain polarization values–0.011 and–0.013 C/m{sup 2}, and piezoelectric constants e{sub 33} (e{sub 31}) equal to 0.091 (–0.026) and 0.012 (–0.081) C/m{sup 2} for structurally relaxed InP and InAs respectively. These values are consistently smaller than those of nitrides. Therefore, we predict a smaller built-in electric field in such structures.
GAO Ning; LAI Wen-Sheng
2006-01-01
@@ The calculation of elastic constants of Ag/Pd superlattice thin films by molecular dynamics simulations with many-body potentials is presented. It reveals that the elastic constants C11 and C55 increase with decreasing modulation wavelength A of the films, which is consistent with experiments. However, the change of C11 and C55 with A is found to be around the values determined by a rule of mixture using bulk elastic constants of metals.No supermodulus effect is observed and it is due to cancellation between enhanced and reduced contributions to elastic constants from Ag and Pd layers subjected to compressive and tensile strains, respectively.
Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory
The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H12C–12CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated
Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory
Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)
2015-09-14
The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.
Steinmann, Casper; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob
2014-01-01
We present NMR shielding constants obtained through quantum mechanical/molecular mechanical (QM/MM) embedding calculations. Contrary to previous reports, we show that a relatively small QM region is sufficient, provided that a high-quality embedding potential is used. The calculated averaged NMR...
Ab-initio calculation of the pressure dependence of phonons and elastic constants for Al and Li
Vázquez, G.J.; Magaña, L.F.
1988-01-01
We calculated the interionic potentials for aluminium and lithium from first principle pseudopotentials. We constructed these pseudopotentials from the induced electron densities around an aluminium nucleus and around a lithium nucleus respectively. Then we calculated the phonon dispersion curves and the elastic constants. We repeated the whole calculation for several values of pressure by changing, each time, the value of the electron gas density parameter rs. The induced electron densities ...
The temperature dependences of thermal expansion and isothermal compression of (TiGaSe3)0.9(TiInS3)0.1 and (TiGaSe2)0.8(TiInS2)0.2 are investigated. The heat capacity difference at constant pressure and volume is calculated on the base of experimental data. It is established that interactions which are connected with the increase of defect number and weakening of chemical bond in lattice, increases with temperature increase and increase of tiInS2 content in composition
Wolk, Benjamin
2013-07-01
The enhancement of laminar flame development using microwave-assisted spark ignition has been investigated for methane-air mixtures at a range of initial pressures and equivalence ratios in a 1.45. l constant volume combustion chamber. Microwave enhancement was evaluated on the basis of several parameters including flame development time (FDT) (time for 0-10% of total net heat release), flame rise time (FRT) (time for 10-90% of total net heat release), total net heat release, flame kernel growth rate, flame kernel size, and ignitability limit extension. Compared to a capacitive discharge spark, microwave-assisted spark ignition extended the lean and rich ignition limits at all pressures investigated (1.08-7.22. bar). The addition of microwaves to a capacitive discharge spark reduced FDT and increased the flame kernel size for all equivalence ratios tested and resulted in increases in the spatial flame speed for sufficiently lean flames. Flame enhancement is believed to be caused by (1) a non-thermal chemical kinetic enhancement from energy deposition to free electrons in the flame front and (2) induced flame wrinkling from excitation of flame (plasma) instability. The enhancement of flame development by microwaves diminishes as the initial pressure of the mixture increases, with negligible flame enhancement observed above 3. bar. © 2013 The Combustion Institute.
In situ X-ray diffraction observation of smectite hydration under constant volume
Smectite (especially, montmorillonite) is the major clay mineral constituent of bentonite, which is designed to play a key role as a buffer material in geological repositories for the final disposal of radioactive waste in Japan. It is therefore crucial to understand the hydration behavior of smectite in terms of swelling during hydration and saturation processes. Against such a background, the authors simultaneously observed behaviors of smectite swelling at the micro-level (i.e., both the generation of swelling pressure and the change of hydration state). In the experiments, deionized water was allowed to permeate into a dried specimen of smectite (named Kunipia-F®) with different dry densities (ρd: 0.97, 1.23, 1.43, 1.64 and 1.88 Mg/m3) under conditions of constant temperature and volume. The swelling pressure was measured using an in situ uniaxial consolidation apparatus during the water feeding process. Changes in local hydration states (i.e., one-molecular-layer hydration states to three-molecular-layer hydration states) were also simultaneously observed. Hydration among these different states propagated from the inlet side to the outlet side of the specimen. The authors discussed the relationships governing the hydration state, swelling pressure, the number of hydration moles, dry density, equilibrium final pressure, and then the dynamic mechanism behind pressure propagation. (author)
Non-constant volume exponential solutions in higher-dimensional Lovelock cosmologies
Chirkov, Dmitry; Toporensky, Alexey
2015-01-01
In this paper we propose a scheme which allows one to find all possible exponential solutions of special class -- non-constant volume solutions -- in Lovelock gravity in arbitrary number of dimensions and with arbitrate combinations of Lovelock terms. We apply this scheme to (6+1)- and (7+1)-dimensional flat anisotropic cosmologies in Einstein-Gauss-Bonnet and third-order Lovelock gravity to demonstrate how our scheme does work. In course of this demonstration we derive all possible solutions in (6+1) and (7+1) dimensions and compare solutions and their abundance between cases with different Lovelock terms present. As a special but more "physical" case we consider spaces which allow three-dimensional isotropic subspace for they could be viewed as examples of compactification schemes. Our results suggest that the same solution with three-dimensional isotropic subspace is more "probable" to occur in the model with most possible Lovelock terms taken into account, which could be used as kind of anthropic argument...
Non-constant volume exponential solutions in higher-dimensional Lovelock cosmologies
Chirkov, Dmitry; Pavluchenko, Sergey A.; Toporensky, Alexey
2015-11-01
In this paper we propose a scheme which allows one to find all possible exponential solutions of special class—non-constant volume solutions—in Lovelock gravity in arbitrary number of dimensions and with arbitrate combinations of Lovelock terms. We apply this scheme to (6+1)- and (7+1)-dimensional flat anisotropic cosmologies in Einstein-Gauss-Bonnet and third-order Lovelock gravity to demonstrate how our scheme does work. In course of this demonstration we derive all possible solutions in (6+1) and (7+1) dimensions and compare solutions and their abundance between cases with different Lovelock terms present. As a special but more "physical" case we consider spaces which allow three-dimensional isotropic subspace for they could be viewed as examples of compactification schemes. Our results suggest that the same solution with three-dimensional isotropic subspace is more "probable" to occur in the model with most possible Lovelock terms taken into account, which could be used as kind of anthropic argument for consideration of Lovelock and other higher-order gravity models in multidimensional cosmologies.
The geodesic equations resulting from the Schwarzschild gravitational metric element are solved exactly including the contribution from the cosmological constant. The exact solution is given by genus-2 Siegelsche modular forms. For zero cosmological constant the hyperelliptic curve degenerates into an elliptic curve and the resulting geodesic is solved by the Weierstrass Jacobi modular form. The solution is applied to the precise calculation of the perihelion precession of the orbit of the planet Mercury around the Sun
Mozafari, Elham; Shulumba, Nina; Steneteg, Peter; Alling, Björn; Abrikosov, Igor A.
2016-01-01
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics (DLM-MD). Moreover, we investigate a possibility to enhance the efficiency of the simulations using recently introduced method: symmetry imposed force constant temperature dependent effective potential (SIFC-TDEP). We have chosen cubic paramagnetic CrN as ...
Naser Samadi
2013-04-01
Full Text Available In traditional spectrophotometric determination of stability constants of complexation, it is necessary to find a wavelength at which only one of the components has absorbance without any spectroscopic interference of the other reaction components. In the present work, a simple multi-wavelength model-based method has been developed to determine stability constants for complexation reaction regardless of the spectra overlapping of components. Also, pure spectra and concentration profiles of all components are extracted using multi-wavelength model based method. In the present work spectrophotometric titration of several cationic metal ions with new synthetic ligand were studied in order to calculate the formation constant(s. In order to estimate the formation constants a chemometrics method, model based analysis was applied.
Impact of pore-pressure cycling on bentonite in constant volume experiments
Document available in extended abstract form only. The SKB safety case for a KBS-3 repository highlights the potential importance of future successive glaciation events on repository functions. One particular uncertainty is the likely affect of elevated pore-water pressures on barrier safety functions. Over the repository lifetime such changes in pore-water pressure are likely to be cyclic in nature, as successive glacial episodes lead to loading and unloading of the engineered barrier. For a clay-water system with the pore-water in thermodynamic equilibrium with an external reservoir of water at pressure, pw, the total stress acting on the surrounding vessel can be expressed as: (1) σ = Π + αpw where Π is the swelling pressure and α is a proportionality constant. We present results from a series of laboratory experiments designed to investigate this relationship, in the context of glacial loading. Blocks of pre-compacted Mx80 bentonite were manufactured by Clay Technology AB (Lund, Sweden), by rapidly compacting bentonite granules in a mould under a one dimensionally applied stress (Johannesson et al., 1995). The blocks were then sub-sampled and cylindrical specimens prepared for testing (120 mm in length and 60 mm in diameter). The experiments were conducted using a specially designed constant volume cell, which allows the evolution of the total stresses acting on the surrounding vessel to be monitored during clay swelling (at three radial and two axial locations). A high precision syringe pump was used to maintain a constant applied pore pressure within the bentonite, while the rate of hydraulic inflow, and consequent stress development, were monitored to determine the point at which hydraulic equilibrium was reached. During the tests each sample was subjected to an incremental series of constant pore-pressure steps, with all samples experiencing at least one loading and unloading cycle. The resulting average total stress data yield alpha values in the
Hmiel, A.; Winey, J. M.; Gupta, Y. M.; Desjarlais, M. P.
2016-05-01
Accurate theoretical calculations of the nonlinear elastic response of strong solids (e.g., diamond) constitute a fundamental and important scientific need for understanding the response of such materials and for exploring the potential synthesis and design of novel solids. However, without corresponding experimental data, it is difficult to select between predictions from different theoretical methods. Recently the complete set of third-order elastic constants (TOECs) for diamond was determined experimentally, and the validity of various theoretical approaches to calculate the same may now be assessed. We report on the use of density functional theory (DFT) methods to calculate the six third-order elastic constants of diamond. Two different approaches based on homogeneous deformations were used: (1) an energy-strain fitting approach using a prescribed set of deformations, and (2) a longitudinal stress-strain fitting approach using uniaxial compressive strains along the [100], [110], and [111] directions, together with calculated pressure derivatives of the second-order elastic constants. The latter approach provides a direct comparison to the experimental results. The TOECs calculated using the energy-strain approach differ significantly from the measured TOECs. In contrast, calculations using the longitudinal stress-uniaxial strain approach show good agreement with the measured TOECs and match the experimental values significantly better than the TOECs reported in previous theoretical studies. Our results on diamond have demonstrated that, with proper analysis procedures, first-principles calculations can indeed be used to accurately calculate the TOECs of strong solids.
Graphical abstract: The performance of the SOPPA(CC2) method for the calculation of indirect nuclear carbon-carbon spin-spin coupling constants is tested on 197 coupling constants in 41 carbocycles. Research highlights: → Benchmarking of SOPPA(CC2) for carbon-carbon coupling constants in carbocycles. → SOPPA(CC2) scales as SOPPA. → SOPPA(CC2) performs well for indirect carbon-carbon coupling constants. → SOPPA(CC2) gives mean absolute errors of 1.11 Hz relative to experimental values. → SOPPA(CC2) performs better than SOPPA for couplings across more than one bond. - Abstract: We investigate the performance of the newly implemented SOPPA(CC2) method for the calculation of indirect carbon-carbon spin-spin coupling constants. SOPPA(CC2) scales as SOPPA, but has previously been shown to improve the accuracy of spin-spin coupling constants relative to CCSD. We compare the results of SOPPA(CC2) with SOPPA, SOPPA(CCSD), and available experimental values for a wide range of saturated carbocycles (in total 41 carbocycles and 197 coupling constants). It follows that SOPPA(CC2) performs better than SOPPA for couplings across more than one bond, while the two methods performs equally well for the one-bond couplings relatively to SOPPA(CCSD).
Ab Initio Calculations of Elastic Constants of Li2O under Pressure
LI Xiao-Feng; CHEN Xiang-Rong; JI Guang-Fu; MENG Chuan-Min
2006-01-01
@@ We investigate the equilibrium lattice constant, bulk modulus, elastic constants and Debye temperature of Li2 O under pressure by using ab initio unrestricted Hartree-Fock (HF) linear combination of atomic orbital (LCAO) periodic approach. The obtained results at zero pressure are well consistent with the available experimental data and other theoretical results. It is found that the elastic constants C11, C12 and C44 and bulk modulus B increase monotonously as pressure increases. Also, the anisotropy will weaken and the Debye temperature will rise with pressure increasing.
A fluctuation method to calculate the third order elastic constants in crystalline solids
Chen, Zimu [School of Materials Science and Engineering, Beihang University, Beijing 100191 (China); Qu, Jianmin, E-mail: j-qu@northwestern.edu [Department of Civil and Environmental Engineering, Department of Mechanical Engineering, Northwestern University, Evanston, Illinois 60208 (United States)
2015-05-28
This paper derives exact expressions of the isothermal third order elastic constants (TOE) in crystalline solids in terms of the kinetic and potential energies of the system. These expressions reveal that the TOE constants consist of a Born component and a relaxation component. The Born component is simply the third derivative of the system's potential energy with respect to the deformation, while the relaxation component is related to the non-uniform rearrangements of the atoms when the system is subject to a macroscopic deformation. Further, based on the general expressions derived here, a direct (fluctuation) method of computing the isothermal TOE constants is developed. Numerical examples of using this fluctuation method are given to compute the TOE constants of single crystal iron.
The ignition and combustion behaviour of vegetable oils to be used as fuel in combustion engines was researched using a constant volume combustion chamber. The chosen vegetable oils were characterised using the two structure indices average number of carbon atoms AC and average number of double bonds ADB. The structure indices were derived from the composition of the analysed fatty acids. The performance of these two structure indices in estimating differences in fuel properties, such as density, net calorific value, elementary composition and surface tension, was shown. The structure indices were also used to explain ignition and combustion behaviour. Differences in ignition and combustion behaviour were primarily recognised in the ignition delay and the first phase of combustion (premixed combustion). No differences were observed between the vegetable oils in subsequent phases of combustion. The longer the ignition delay, the higher the share was of premixed combustion. Models for the prediction of the ignition delay were developed using ADB. The ignition delay rises with increasing ADB. Differences in AC had no significant impact on the ignition delay. Hence, vegetable oils with a high ignition quality are characterised by a low amount of double bonds. The developed models can be used for estimation of the ignition quality and combustion behaviour of unknown vegetable oils. - Highlights: • Ten vegetable oils and two vegetable oil mixtures were tested. • Two suitable structure indices were developed from the fatty acid composition to predict fuel properties. • Differences were detected in the ignition behaviour and in the first combustion phase. • Vegetable oils with short ignition delay are characterised by a low number of double bonds
Witzel, Oliver
2012-01-01
We calculate B-physics quantities using the RBC/UKQCD 2+1 flavor domain-wall plus Iwasaki lattices and the relativistic heavy quark action developed by Christ, Li and Lin. After tuning these parameters nonperturbatively, we present our preliminary results for the calculation of the decay constants f_B and f_{B_s} analyzing data at two lattice spacings of a ~ 0.11 fm and a ~ 0.08 fm.
Nuclear group constant set FUSION-J3 for fusion reactor nuclear calculations based on JENDL-3
Based on evaluated nuclear data file JENDL-3, published in April 1990, we produced a nuclear group constant set 'FUSION-J3' for fusion reactor nuclear calculation by ANISN code instead of GICX40 produced in 1977. The set FUSION-J3 is the coupled group constant set with neutron 125 and gamma-ray 40 group structure, and has the maximum order of 5 as Legendre expansion in scattering cross section. Forty nuclides included in FUSION-J3 can be used in fusion reactor nuclear calculations. Considering mobility in two-dimensional calculations and fixed group structure in induced activity calculation code system as the GICX40 structure, we composed also FUSION-40 group constant set with neutron 42 group and gamma-ray 21 group structure. The set FUSION-40 includes the same maximum order of the Legendre expansion and the same nuclides as FUSION-J3. From the results in experimental analysis and benchmark calculations, it became proved that JENDL-3 is at higher level of accuracy than ENDF/B-IV and -V. The set FUSION-J3 can be clear applicable to fusion reactor nuclear calculations. (author)
Chufeng Hu
2014-01-01
Full Text Available The morphology of vegetation greatly impacts propagation of polarized electromagnetic wave. In order to validate this phenomenon, the mathematical relation between the differential propagation constant of forest vegetation and of its polarized echo is quantitatively derived by using backscattering power profile. The fluctuation of differential propagation constant with frequency is analyzed by combining the morphological characteristics of vegetation. The accurate copolarized data of 3–10 GHz frequency-domain of small trees are obtained by indoor wideband polarimetric measurement system. The results show that morphological characteristics of vegetation at different frequencies can be obtained by the differential propagation constant of polarized electromagnetic wave. At low frequencies, the plants with structural features presented oriented distribution. However, the plants show random distribution of the echoes at higher frequencies, which is mainly from the canopy. The research provides important information to choose the coherence models employed in the parameters retrieval of vegetations.
In multigroup calculations of reactivity and sensitivity coefficients, methodical errors can appear if the interdependence of multigroup constants is not taken into account. For this effect to be taken into account, so-called implicit components of the aforementioned values are introduced. A simple technique for computing these values is proposed. It is based on the use of subgroup parameters.
On the calculation of resonances by means of analytic continuation in coupling constant
Horáček, J.; Paidarová, Ivana
2010-01-01
Roč. 257, č. 1 (2010), 012002. E-ISSN 1742-6596 R&D Projects: GA MŠk(CZ) LC06014; GA MŠk OC09079 Institutional research plan: CEZ:AV0Z40400503 Keywords : electron collisions * Dissociation * coupling constant Subject RIV: CF - Physical ; Theoretical Chemistry
Spray combustion of Jet-A and diesel fuels in a constant volume combustion chamber
This work investigates the spray combustion of Jet-A fuel in an optical constant-volume combustion chamber under different ambient initial conditions. Ambient temperature was varied at 800 K, 1000 K, and 1200 K and five different ambient O2 concentrations were used, spanning 10–21%. These ambient conditions can be used to mimic practical diesel engine working conditions under different fuel injection timings and exhaust gas recirculation (EGR) levels. Both transient and quasi-steady state analyses were conducted. The transient analysis focused on the flame development from the beginning to the end of the combustion process, illustrating how the flame structure evolves with time. The quasi-steady state analysis concentrated on the stable flame structure and compared the flame emissions in terms of spatially integrated intensity, flame effective area, and intensity per pixel. The transient analysis was based on measurements using high-speed imaging of both OH∗ chemiluminescence and broadband natural luminosity (NL). For the quasi-steady state analysis, three flame narrow-band emissions (OH∗ at 310 nm, Band A at 430 nm and Band B at 470 nm) were captured using an ICCD camera. Based on the current Jet-A data and diesel data obtained from previous experiments, a comparison between Jet-A and diesel was made in terms of flame development during the transient state and spatially integrated intensity, flame effective area, and intensity per pixel during the quasi-steady state. For the transient results, Jet-A shares a similar flame development trend to diesel, but featuring a narrower region of NL and a wider region of OH∗ with the increase of ambient temperature and O2 concentration. The soot cloud is oxidized more quickly for Jet-A than diesel at the end of combustion, evident by comparing the area of NL, especially under high O2 concentration. The quasi-steady state results suggest that soot is oxidized effectively under high O2 concentration conditions by the
Spray combustion of Jet-A and diesel fuels in a constant volume combustion chamber
Jing, Wei
2015-01-01
This work investigates the spray combustion of Jet-A fuel in an optical constant-volume combustion chamber under different ambient initial conditions. Ambient temperature was varied at 800 K, 1000 K, and 1200 K and five different ambient O2 concentrations were used, spanning 10-21%. These ambient conditions can be used to mimic practical diesel engine working conditions under different fuel injection timings and exhaust gas recirculation (EGR) levels. Both transient and quasi-steady state analyses were conducted. The transient analysis focused on the flame development from the beginning to the end of the combustion process, illustrating how the flame structure evolves with time. The quasi-steady state analysis concentrated on the stable flame structure and compared the flame emissions in terms of spatially integrated intensity, flame effective area, and intensity per pixel. The transient analysis was based on measurements using high-speed imaging of both OH∗ chemiluminescence and broadband natural luminosity (NL). For the quasi-steady state analysis, three flame narrow-band emissions (OH∗ at 310 nm, Band A at 430 nm and Band B at 470 nm) were captured using an ICCD camera. Based on the current Jet-A data and diesel data obtained from previous experiments, a comparison between Jet-A and diesel was made in terms of flame development during the transient state and spatially integrated intensity, flame effective area, and intensity per pixel during the quasi-steady state. For the transient results, Jet-A shares a similar flame development trend to diesel, but featuring a narrower region of NL and a wider region of OH∗ with the increase of ambient temperature and O2 concentration. The soot cloud is oxidized more quickly for Jet-A than diesel at the end of combustion, evident by comparing the area of NL, especially under high O2 concentration. The quasi-steady state results suggest that soot is oxidized effectively under high O2 concentration conditions by the
First-Principles Calculations of Elastic Constants of Superconducting MgB2
GUO Hua-Zhong; CHEN Xiang-Rong; ZHU Jun; CAI Ling-Cang; GAO Jie
2005-01-01
@@ The five independent elastic constants of superconducting MgB2 are obtained using the first-principles plane wave method with the new relativistic analytic pseudopotential of the Hartwigsen-Goedecker-Hutter (HGH) scheme in the frame of local density approximation. The dependences of bulk modulus on temperature and pressure are also obtained. It is suggested that the HGH-type pseudopotentials are successful in investigating the ground-state mechanical properties of any solids.
Calculation of anisotropic few-group constants in asymptotic cells: the code ANICELL
The theoretical background of the ANICELL computer program together with a user's manual is presented. ANICELL is a nuclear reactor neutron transport code which solves the traditional asymptotic and the so-called tilted flux transport problems in one-dimensional cylindrical geometry using linearly anisotropic scattering. The method of solution used is the first flight collision probability technique. Few-group constants including radial and axial diffusion coefficients for the cell are also prepared by the program. (author)
New nuclear medicine method of calculating left ventricular stroke volume
Gieschke, R.; Luig, H.; Reuter, R.; Figulla, H.R.
1983-12-01
A new non-invasive nuclear medicine procedure for determining the left ventricular stroke volume is described. The procedure exhibits the following features: 1. individual calibration of scintigraphic counts in activity by first-pass evaluation; 2. no need for a delta-shaped bolus injection; and 3. determination of different stroke volumes, e.g. during different grades of exercise, by only one injection and by only one blood sample. 36 results obtained at rest and during exercise are compared with corresponding results of the thermodilution method (r = 0.86).
New method for calculation of the Vander-Walls interaction constants
A new method is proposed for calculating dispersion coefficients. The method is based on a qualitative idea of quasiclassic system of N particles within the limit of large d-dimensions of space. Pade-approximation enables to sum up efficiently the series of 1/d-decomposition and derive expressions for Van-der-Walls coefficients. Corrections related to nuclear mass finiteness are also calculated
Selected articles translated from Jadernye Konstanty (Nuclear Constants) volume 1, 1996
This report contains selected articles translated from Jedernye Konstanty (Nuclear Constants). Eight papers are included and each one is separately indexed. Nuclear data libraries, Neutron Reactions, Low energy Photofission etc. are dealt with. Refs, figs, tabs
Design window calculations for a constant q' lithium blanket comparing lithium and sodium coolants
In previous work, a design window approach has been applied to a liquid metal cooled, stagnant lithium breeding blanket, where the cooling tubes are spaced such that they all have the same heat flux per unit length (constant q'). This report is partly supplemental in that is is a detailed clarification of the equations and assumptions used, including several refinements. However, it also includes documentation for a revised version of the WINDOW code used to generate the design windows, and (as an example of the usefulness of the design window approach) a comparison of lithium cooling to sodium cooling of this blanket. The results confirm the desirability of lithium as a coolant
Quantum Monte Carlo calculations of two neutrons in finite volume
Klos, P.; Lynn, J. E.; Tews, I.; Gandolfi, S.; Gezerlis, A.; Hammer, H. -W.; Hoferichter, M.; Schwenk, A.
2016-01-01
Ab initio calculations provide direct access to the properties of pure neutron systems that are challenging to study experimentally. In addition to their importance for fundamental physics, their properties are required as input for effective field theories of the strong interaction. In this work, we perform auxiliary-field diffusion Monte Carlo calculations of the ground and first excited state of two neutrons in a finite box, considering a simple contact potential as well as chiral effectiv...
Anon.
1999-10-18
The Electronically Commutated Motor operated with 24 volt is the core piece of the new radial van produced by Helutech. Vertical parameters promise a permanently constant volume flow with this kind of drive. (orig.) [German] Der 'Electronically Commutated Motor', betrieben mit 24 Volt, ist das Herzstueck des neuen Radialventilators von Helutech. Senkrechte Kennlinien versprechen mit diesem Antrieb allzeit konstanten Volumenstrom. (orig.)
Takara, L.S.; Cunha, T M; Barbosa, P.; M.K. Rodrigues; Oliveira, M. F.; Nery, L E; J.A. Neder
2012-01-01
This study evaluated the dynamic behavior of total and compartmental chest wall volumes [(VCW) = rib cage (VRC) + abdomen (VAB)] as measured breath-by-breath by optoelectronic plethysmography during constant-load exercise in patients with stable chronic obstructive pulmonary disease. Thirty males (GOLD stages II-III) underwent a cardiopulmonary exercise test to the limit of tolerance (Tlim) at 75% of peak work rate on an electronically braked cycle ergometer. Exercise-induced dynamic hyperinf...
Takara, L.S.; Cunha, T M; Barbosa, P.; M.K. Rodrigues; Oliveira, M. F.; Nery, L E; J.A. Neder
2012-01-01
This study evaluated the dynamic behavior of total and compartmental chest wall volumes [(V CW) = rib cage (V RC) + abdomen (V AB)] as measured breath-by-breath by optoelectronic plethysmography during constant-load exercise in patients with stable chronic obstructive pulmonary disease. Thirty males (GOLD stages II-III) underwent a cardiopulmonary exercise test to the limit of tolerance (Tlim) at 75% of peak work rate on an electronically braked cycle ergometer. Exercise-induced dynamic hyper...
The multiconfiguration Dirac-Hartree-Fock model has been employed to calculate the expectation values for the hyperfine splittings of the 5d96s22D3/2 and 5d96s22D5/2 levels of atomic gold. One-, two-, and three-body electron correlation effects involving all 79 electrons have been included in a systematic manner. The approximation employed in this study is equivalent to a complete-active-space approach. Calculated electric field gradients, together with experimental values of the electric quadrupole hyperfine-structure constants, allow us to extract a nuclear electric quadrupole moment Q(197Au)=521.5(5.0) mb.
The structure of the SADKO-2 program system, providing for calculations of radiation transport by the group methods for protons, π-mesons within the energy range from 20 MeV to 10 TeV; for neutrons-from the thermal one to 10 TeV; for photons-from 0.01 up to 15 MeV. The SADKO system containing the program for calculation of complete and twice-differential cross section of inelastic hA-interaction, the program for calculation of group microcross sections for particles with energy above 20 MeV and the program for calculation of group microcross sections for isotope mixtures. The file of the group cross sections in a predetermined format, prepared with an account of the components composition of the shielding and detector substance, constitute the result of the SADKO-2 constant system operation. 25 refs., 7 figs
Sunaga, A.; Abe, M.; Hada, M.; Das, B. P.
2016-04-01
The scalar-pseudoscalar (S-PS) interaction, which has been predicted between the electrons and nuclei of atoms and molecules, violates parity- (P -) and time- (T -) reversal symmetries. The electric dipole moment of the electron (eEDM) and the S-PS interaction together give rise to an energy shift in paramagnetic polar molecules, which in principle can be measured. The determination of the S-PS interaction constant, ks ,A, for an atom A could be a sensitive probe of physics beyond the standard model. The upper limit for it can be obtained by combining the results of the measured energy shift mentioned above and the accurate quantum chemical calculation of the S-PS coefficient, Ws ,A. In this work, we use a method based on the four-component relativistic coupled-cluster singles and doubles (RCCSD) method to calculate this coefficient for YbF, one of the most promising candidates for the search of the eEDM and the S-PS interaction. We obtain Ws ,Yb=-40.5 (kHz ) with an estimated error of less than 10% for YbF. We also calculate the effective electric field (Eeff), the molecular dipole moment, and the parallel component of the hyperfine coupling constant (A∥) by the RCCSD method. The discrepancies in the results of these calculations with those of accurate measurements are used to estimate the accuracy of our calculation of Ws ,Yb.
Semi-empirical calculations of oscillator strengths and hyperfine constants for Ti II
As the result of our studies on the atomic structure of complex atoms we produced high quality wave functions for both the even and odd systems of configurations. The quality of wave functions was proved via comparison of the expected and experimental hyperfine structure constants and gJ-factors. These wave functions were used for the parametrization of the oscillator strengths for electromagnetic transitions in Ti II, where reliable experimental data were available. The least squares fit to experimental values for some transitions, published in the NIST Atomic Spectra Database, allowed us to obtain the values of transition integrals and parametrize the oscillator strengths. - Highlights: • The method of simultaneous determination of all the attributes of atomic structure. • The semi-empirical method of parameterization of oscillator strengths. • Illustration of the method application for the example of Ti II data
The ability of simple levels of ab initio molecular orbital theory to describe with reasonable accuracy the energetics of isotopic exchange processes is demonstrated. Three levels of ab initio molecular orbital theory have been surveyed. The first two levels are single-determinant Hartree-Foch methods utilizing the 3-21G split-valence and 6-31G* polarization basis sets. The third level, which is computationally the most complex, uses the 6-31G* basis set but allows for partial account of electron correlation by way of Moller-Plesset perturbation theory terminated at second order. Theoretical and spectroscopic equilibrium constants for reactions XH + XD reversible XD + H2 where XD is a hydride of the first row of the periodic table are tabulated
Marieen, A., E-mail: amarien@sckcen.be [Waste and Disposal Expert Group, Belgian Nuclear Research Centre (SCK-CEN), Boeretang 200, 2400 Mol (Belgium); Mokni, N., E-mail: Nadia.mokni@upc.edu [Department of Geotechnical Engineering and Geosciences, Universidad Politecnica de Catalunya (UPC), Calle Gran Capitan, s/n, Edificio C-1, 08034 Barcelona (Spain); Valcke, E. [Waste and Disposal Expert Group, Belgian Nuclear Research Centre (SCK-CEN), Boeretang 200, 2400 Mol (Belgium); Olivella, S. [Department of Geotechnical Engineering and Geosciences, Universidad Politecnica de Catalunya (UPC), Calle Gran Capitan, s/n, Edificio C-1, 08034 Barcelona (Spain); Smets, S. [Waste and Disposal Expert Group, Belgian Nuclear Research Centre (SCK-CEN), Boeretang 200, 2400 Mol (Belgium); Li, X., E-mail: xli@sckcen.be [EIG EURIDICE, Boeretang 200, 2400 Mol (Belgium)
2013-01-15
Highlights: Black-Right-Pointing-Pointer The water uptake by Eurobitum is studied to judge the safety of geological disposal. Black-Right-Pointing-Pointer High pressures of up to 20 MPa are measured in constant volume water uptake tests. Black-Right-Pointing-Pointer The morphology of leached Eurobitum samples is studied with {mu}CT and ESEM. Black-Right-Pointing-Pointer The observations are reproduced by an existing CHM formulation for Eurobitum. - Abstract: The chemo-hydro-mechanical (CHM) interaction between swelling Eurobitum radioactive bituminized waste (BW) and Boom Clay is investigated to assess the feasibility of geological disposal for the long-term management of this waste. These so-called compatibility studies include laboratory water uptake tests at Belgian Nuclear Research Center SCK-CEN, and the development of a coupled CHM formulation for Eurobitum by the International Center for Numerical Methods and Engineering (CIMNE, Polytechnical University of Cataluna, Spain). In the water uptake tests, the osmosis-induced swelling, pressure increase and NaNO{sub 3} leaching of small cylindrical BW samples (diameter 38 mm, height 10 mm) is studied under constant total stress conditions and nearly constant volume conditions; the actual geological disposal conditions should be intermediate between these extremes. Two nearly constant volume tests were stopped after 1036 and 1555 days to characterize the morphology of the hydrated BW samples and to visualize the hydrated part with microfocus X-ray Computer Tomography ({mu}CT) and Environmental Scanning Electron Microscopy (ESEM). In parallel, a coupled CHM formulation is developed that describes chemically and hydraulically coupled flow processes in porous materials with salt crystals, and that incorporates a porosity dependent membrane efficiency, permeability and diffusivity. When Eurobitum BW is hydrated in (nearly) constant volume conditions, the osmosis-induced water uptake results in an increasing pressure to
The importance of accounting for resonance self-screening effects in multigroup cross sections when calculating fast reactors and neutron shields is considered. Formulae for averaging cross sections over resonance features with the account of anisotropy for scattering with large energy losses are derived. The model calculations of neutron fluxes have been performed for a U-H mixture (rhosub(H)/rhosub(U)=0.1), a U-Fe-H mixture and for the latter with rhosub(5)/rhosub(Fe)=0.01-0.5. It is concluded that in hydrogen-containing reactors the effect may be significant if the core contains iron in large quantities. The cross section averaging is considered for 3 systems: the KBR-2 critical assembly, spherical model of a large breeder, critical sphere of UO2 with 30% enrichment. The scattering anisotropy changes the multiplication factors of the first two systems by about 0.3%
We present data for the axial coupling constant gA of the nucleon obtained in lattice QCD with two degenerate flavors of dynamical nonperturbatively improved Wilson quarks. The renormalization is also performed nonperturbatively. For the analysis we give a chiral extrapolation formula for gA based on the small scale expansion scheme of chiral effective field theory for two degenerate quark flavors. Applying this formalism in a finite volume, we derive a formula that allows us to extrapolate our data simultaneously to the infinite volume and to the chiral limit. Using the additional lattice data in finite volume, we are able to determine the axial coupling of the nucleon in the chiral limit without imposing the known value at the physical point
We present data for the axial coupling constant gA of the nucleon obtained in lattice QCD with two degenerate flavours of dynamical non-perturbatively improved Wilson quarks. The renormalisation is also performed non-perturbatively. For the analysis we give a chiral extrapolation formula for gA based on the small scale expansion scheme of chiral effective field theory for two degenerate quark flavours. Applying this formalism in a finite volume we derive a formula that allows us to extrapolate our data simultaneously to the infinite volume and to the chiral limit. Using the additional lattice data in finite volume we are able to determine the axial coupling of the nucleon in the chiral limit without imposing the known value at the physical point. (Orig.)
ZZ DLC-14 AIR, Group Constant Library of Secondary Gamma Transport in Air for ANISN Calculation
1 - Nature of physical problem solved: Format: ANISN, DOT, MORSE (FIDO format); Number of groups: 22 neutron / 18 gamma-ray; Nuclides: air; Origin: ENDF/B for neutron cross sections, DLC-4/HPIC for gamma-ray and DLC-12/POPLIB for secondary gamma-ray production. Weighting spectrum: 1/E for neutron cross sections. The basic idea behind the distribution of this ANISN input data is to allow potential users to repeat the ANISN calculations reported in ref. (1). It is felt that it will be more economical to repeat the calculations rather than to distribute the results of the Straker-Gritzner (1) calculations. However, the cross section part of the data can actually be used in DOT or MORSE or any transport code which will accept input cross section in the FIDO format. 2 - Method of solution: The sample input data for ANISN are for a P5, S16 calculation of the transport of neutrons and secondary gamma-rays from a 12.2 to 15 MeV point neutron source in an infinite air medium. The source is actually uniformly distributed in the first interval (500 cm radius) of a spherical medium of air with radius 3005 meters. The problem is set up for calculating various 'detector responses' by means of the 'activity' option available with ANISN. This is accomplished by providing a cross section table for a 'material' which has detector responses in certain table positions. Then the inclusion of appropriate input data for 22$ and 23$ arrays causes the group fluxes to be multiplied by the group response function values to give the desired answer. The neutron detector responses calculated by this sample problem are Henderson tissue dose, Snyder-Neufeld dose, tissue kerma, and air kerma. The gamma-ray response functions calculated are Henderson tissue dose and air kerma. The neutron cross sections were first reduced from point data from ENDF/B to a 104 fine group structure with a modified version of CSP, assuming a 1/E weighting factor. The gamma-ray data were reduced from point data from DLC
Yttria Stabilised Zirconia (YSZ) is a tough, phase-transforming ceramic that finds use in a wide range of commercial applications from dental prostheses to thermal barrier coatings. Micromechanical modelling of phase transformation can deliver reliable predictions in terms of the influence of temperature and stress. However, models must rely on the accurate knowledge of single crystal elastic stiffness constants. Some techniques for elastic stiffness determination are well-established. The most popular of these involve exploiting frequency shifts and phase velocities of acoustic waves. However, the application of these techniques to YSZ can be problematic due to the micro-twinning observed in larger crystals. Here, we propose an alternative approach based on selective elastic strain sampling (e.g., by diffraction) of grain ensembles sharing certain orientation, and the prediction of the same quantities by polycrystalline modelling, for example, the Reuss or Voigt average. The inverse problem arises consisting of adjusting the single crystal stiffness matrix to match the polycrystal predictions to observations. In the present model-matching study, we sought to determine the single crystal stiffness matrix of tetragonal YSZ using the results of time-of-flight neutron diffraction obtained from an in situ compression experiment and Finite Element modelling of the deformation of polycrystalline tetragonal YSZ. The best match between the model predictions and observations was obtained for the optimized stiffness values of C11 = 451, C33 = 302, C44 = 39, C66 = 82, C12 = 240, and C13 = 50 (units: GPa). Considering the significant amount of scatter in the published literature data, our result appears reasonably consistent
Lunt, A. J. G., E-mail: alexander.lunt@eng.ox.ac.uk; Xie, M. Y.; Baimpas, N.; Korsunsky, A. M. [Department of Engineering Science, University of Oxford, Parks Road, Oxford OX1 3PJ (United Kingdom); Zhang, S. Y.; Kabra, S.; Kelleher, J. [ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Harwell, Oxford OX11 0QX (United Kingdom); Neo, T. K. [Specialist Dental Group, Mount Elizabeth Orchard, 3 Mount Elizabeth, #08-03/08-08/08-10, Singapore 228510 (Singapore)
2014-08-07
Yttria Stabilised Zirconia (YSZ) is a tough, phase-transforming ceramic that finds use in a wide range of commercial applications from dental prostheses to thermal barrier coatings. Micromechanical modelling of phase transformation can deliver reliable predictions in terms of the influence of temperature and stress. However, models must rely on the accurate knowledge of single crystal elastic stiffness constants. Some techniques for elastic stiffness determination are well-established. The most popular of these involve exploiting frequency shifts and phase velocities of acoustic waves. However, the application of these techniques to YSZ can be problematic due to the micro-twinning observed in larger crystals. Here, we propose an alternative approach based on selective elastic strain sampling (e.g., by diffraction) of grain ensembles sharing certain orientation, and the prediction of the same quantities by polycrystalline modelling, for example, the Reuss or Voigt average. The inverse problem arises consisting of adjusting the single crystal stiffness matrix to match the polycrystal predictions to observations. In the present model-matching study, we sought to determine the single crystal stiffness matrix of tetragonal YSZ using the results of time-of-flight neutron diffraction obtained from an in situ compression experiment and Finite Element modelling of the deformation of polycrystalline tetragonal YSZ. The best match between the model predictions and observations was obtained for the optimized stiffness values of C11 = 451, C33 = 302, C44 = 39, C66 = 82, C12 = 240, and C13 = 50 (units: GPa). Considering the significant amount of scatter in the published literature data, our result appears reasonably consistent.
Lunt, A. J. G.; Xie, M. Y.; Baimpas, N.; Zhang, S. Y.; Kabra, S.; Kelleher, J.; Neo, T. K.; Korsunsky, A. M.
2014-08-01
Yttria Stabilised Zirconia (YSZ) is a tough, phase-transforming ceramic that finds use in a wide range of commercial applications from dental prostheses to thermal barrier coatings. Micromechanical modelling of phase transformation can deliver reliable predictions in terms of the influence of temperature and stress. However, models must rely on the accurate knowledge of single crystal elastic stiffness constants. Some techniques for elastic stiffness determination are well-established. The most popular of these involve exploiting frequency shifts and phase velocities of acoustic waves. However, the application of these techniques to YSZ can be problematic due to the micro-twinning observed in larger crystals. Here, we propose an alternative approach based on selective elastic strain sampling (e.g., by diffraction) of grain ensembles sharing certain orientation, and the prediction of the same quantities by polycrystalline modelling, for example, the Reuss or Voigt average. The inverse problem arises consisting of adjusting the single crystal stiffness matrix to match the polycrystal predictions to observations. In the present model-matching study, we sought to determine the single crystal stiffness matrix of tetragonal YSZ using the results of time-of-flight neutron diffraction obtained from an in situ compression experiment and Finite Element modelling of the deformation of polycrystalline tetragonal YSZ. The best match between the model predictions and observations was obtained for the optimized stiffness values of C11 = 451, C33 = 302, C44 = 39, C66 = 82, C12 = 240, and C13 = 50 (units: GPa). Considering the significant amount of scatter in the published literature data, our result appears reasonably consistent.
Selected articles translated from Jadernye Konstanty (Nuclear Constants) volumes 1-2, 1995
This report contains selected articles translated from Russian language which are dealing with nuclear constants. The MENDL-2 cross section library, universal library of fission products, evaluation of fission cross section for 237Np, evaluation of the photoneutron reaction cross sections, analysis of reaction rate measurements for determination of neutron energy spectra are specially dealt with. It contains five articles and each one is separately indexed. Refs, figs, tabs
Wijdeven, S.M.J.; Vaessen, O.H.B.; Hees, van A.F.M.; Olsthoorn, A.F.M.
2005-01-01
Dead wood is recognized as one of the key indicators for sustainable forest management and biodiversity. Accurate assessments of dead wood volume are thus necessary. In this study New volume models were designed based on actual volume measurements of coarse woody debris. The New generic model accura
Mariën, A.; Mokni, N.; Valcke, E.; Olivella, S.; Smets, S.; Li, X.
2013-01-01
The chemo-hydro-mechanical (CHM) interaction between swelling Eurobitum radioactive bituminized waste (BW) and Boom Clay is investigated to assess the feasibility of geological disposal for the long-term management of this waste. These so-called compatibility studies include laboratory water uptake tests at the Belgian Nuclear Research Center SCK•CEN, and the development of a coupled CHM formulation for Eurobitum by the International Center for Numerical Methods and Engineering (CIMNE, Polytechnical University of Cataluña, Spain). In the water uptake tests, the osmosis-induced swelling, pressure increase and NaNO3 leaching of small cylindrical BW samples (diameter 38 mm, height 10 mm) is studied under constant total stress conditions and nearly constant volume conditions; the actual geological disposal conditions should be intermediate between these extremes. Two nearly constant volume tests were stopped after 1036 and 1555 days to characterize the morphology of the hydrated BW samples and to visualize the hydrated part with microfocus X-ray Computer Tomography (μCT) and Environmental Scanning Electron Microscopy (ESEM). In parallel, a coupled CHM formulation is developed that describes chemically and hydraulically coupled flow processes in porous materials with salt crystals, and that incorporates a porosity dependent membrane efficiency, permeability and diffusivity. When Eurobitum BW is hydrated in (nearly) constant volume conditions, the osmosis-induced water uptake results in an increasing pressure to values that can be (in theory) as high as 42.8 MPa, being the osmotic pressure of a saturated NaNO3 solution. After about four years of hydration in nearly constant volume water uptake tests, pressures up to 20 MPa are measured. During this hydration period only the outer layers with a thickness of 1-2 mm were hydrated (as derived from μCT and ESEM analyses), and only about 10-20% of the initial NaNO3 content was released by the samples. In the studied test
Debreczeny, M.P.; Sauer, K. [Lawrence Berkeley Lab., CA (United States); Zhou, J.; Bryant, D.A. [Pennsylvania State Univ., University Park, PA (United States)
1995-05-18
Rate constants for excitation energy transfer in light-harvesting protein, C-phycocyanin (PC), in the monomeric aggregation state, isolated from the cyanobacterium cynechococcus sp. PCC 7002, are calculated, using Foerster theory and compared with the results of time-resolved fluorescence measurements. The assignments of the energy-transfer rate constants in PC monomers are confirmed here by time-resolved fluorescence anisotropy measurements of the PC monomers isolated from both the wild-type and a mutant strain (cpcB/C155S) whose PC is missing the {beta}{sub 155} chromophore. It is concluded that the Foerster model of resonant energy transfer in the weak coupling limit successfully describes the dominant energy-transfer processes in this protein in the monomeric state. 31 refs., 3 figs., 4 tabs.
Debreczeny, M.F.; Sauer, K. [Lawrence Berkeley Lab., CA (United States); Zhou, J.; Bryant, D.A. [Pennsylvania State Univ., University Park, PA (United States)
1995-05-18
Resolution of the absorption spectrum of the {beta}{sub 155} chromophore in C-phycocyanin (PC) trimers is achieved by comparison of the steady state absorption spectra of ({alpha}{sup PC}{beta}{sup PC}){sub 3} and ({alpha}{sup PC}{beta}{sup *}){sub 3}. Comparison of the anisotropy decays of ({alpha}{sup PC}{beta}{sup PC}){sub 3} and ({alpha}{sup PC}{beta}{sup *}){sub 3} also greatly aids in the assignment of the dominant kinetic processes in PC trimers. A comparison is made of calculated Foerster rate constants for energy transfer with those rate constants resolved experimentally in the PC trimers. 35 refs.., 10 figs., 2 tabs.
Lattice Calculation of Heavy-Light Decay Constants with Two Flavors of Dynamical Quarks
Bernard, C; DeGrand, T A; DeTar, C E; Gottlieb, S; Heller, U M; McNeile, C; Orginos, K; Sugar, R; Toussaint, D; Gottlieb, Steven; Heller, Urs M.
2002-01-01
We present results for $f_B$, $f_{B_s}$, $f_D$, $f_{D_s}$ and their ratios in the presence of two flavors of light sea quarks ($N_f=2$). We use Wilson light valence quarks and Wilson and static heavy valence quarks; the sea quarks are simulated with staggered fermions. Additional quenched simulations with nonperturbatively improved clover fermions allow us to improve our control of the continuum extrapolation. For our central values the masses of the sea quarks are not extrapolated to the physical $u$, $d$ masses; that is, the central values are "partially quenched." We find, for example, $f_B = 190 (7) (^{+24}_{-17}) (^{+11}_{-2})$ MeV, $f_{B_s}/f_B = 1.16 (1) (2) (2)$, $f_{D_s} = 241 (5) (^{+27}_{-26}) (^{+9}_{-4})$ MeV, and $f_{B}/f_{D_s} = 0.79 (2) (^{+5}_{-4}) (3)$, where the errors are statistical, systematic (within the partially quenched $N_f=2$ approximation), and systematic (due to the missing strange sea quark and to partial quenching), respectively. A calculation using "fat-link clover" valence fe...
Element-specific and constant parameters used for dose calculations in SR-Site
Norden, Sara (Svensk Kaernbraenslehantering AB (Sweden)); Avila, Rodolfo; De la Cruz, Idalmis; Stenberg, Kristofer; Grolander, Sara (Facilia AB (Sweden))
2010-12-15
The report presents Best Estimate (BE) values and Probability Distribution Functions (PDFs) of Concentration Ratios (CR) for different types of terrestrial and aquatic biota and distribution coefficients (K{sub d}) for organic and inorganic deposits, as well as for suspended matter in freshwater and marine ecosystems. The BE values have been used in deterministic simulations for derivation of Landscape Dose Factors (LDF) applied for dose assessments in SR-Site. The PDFs have been used in probabilistic simulations for uncertainty and sensitivity analysis of the LDFs. The derivation of LDFs for SR-Site is described in /Avila et al. 2010/. The CR and K{sub d} values have been derived using both site-specific data measured at Laxemar and Forsmark during the site investigation program and literature data. These two data sources have been combined using Bayesian updating methods, which are described in detail in an Appendix, along with the input data used in the statistical analyses and the results obtained. The report also describes a kinetic-allometric model that was applied for deriving values of CR for terrestrial herbivores in cases when site and literature data for an element were missing. In addition, the report presents values for a number of other parameters used in the SR-Site Radionuclide Model for the biosphere: radionuclide decay-ingrowth data, elemental diffusivities, fractions of element content released during decomposition processes, ingestion of food, water and soil by cattle, elements retention fraction on plant surfaces during irrigation. The report also presents parameter values used in calculation of doses to a reference man: dose coefficients for inhalation, ingestion and external exposure, inhalation rates, ingestion rates of food and water
Element-specific and constant parameters used for dose calculations in SR-Site
The report presents Best Estimate (BE) values and Probability Distribution Functions (PDFs) of Concentration Ratios (CR) for different types of terrestrial and aquatic biota and distribution coefficients (Kd) for organic and inorganic deposits, as well as for suspended matter in freshwater and marine ecosystems. The BE values have been used in deterministic simulations for derivation of Landscape Dose Factors (LDF) applied for dose assessments in SR-Site. The PDFs have been used in probabilistic simulations for uncertainty and sensitivity analysis of the LDFs. The derivation of LDFs for SR-Site is described in /Avila et al. 2010/. The CR and Kd values have been derived using both site-specific data measured at Laxemar and Forsmark during the site investigation program and literature data. These two data sources have been combined using Bayesian updating methods, which are described in detail in an Appendix, along with the input data used in the statistical analyses and the results obtained. The report also describes a kinetic-allometric model that was applied for deriving values of CR for terrestrial herbivores in cases when site and literature data for an element were missing. In addition, the report presents values for a number of other parameters used in the SR-Site Radionuclide Model for the biosphere: radionuclide decay-ingrowth data, elemental diffusivities, fractions of element content released during decomposition processes, ingestion of food, water and soil by cattle, elements retention fraction on plant surfaces during irrigation. The report also presents parameter values used in calculation of doses to a reference man: dose coefficients for inhalation, ingestion and external exposure, inhalation rates, ingestion rates of food and water
The effect of orbital instabilities is investigated for spin-symmetry breaking perturbations, namely the Fermi-contact (FC) and spin-dipole (SD) contributions to the indirect nuclear spin-spin coupling constants. For the CO and N2 molecules the FC and SD contributions have been calculated and orbital-stability analyses for various interatomic distances have been carried out. This includes calculations at the Hartree-Fock self-consistent field (HF-SCF), coupled-cluster (CC) singles and doubles (CCSD), CC3, CCSD(T), CCSDT-4, CC singles, doubles, and triples (CCSDT) levels, and for the first time also at the CC singles, doubles, triples, and quadruples (CCSDTQ) level of theory. For calculations with relaxation of the reference orbitals in the presence of the perturbation, unphysical results are obtained over a wide range of the potential curve. This is due to a triplet instability of the Hartree-Fock reference determinant which leads to a pronounced pole in the FC and SD contributions. The effect of orbital instabilities in the relaxed methods is most dramatic for perturbative approaches like CCSD(T), while it is less pronounced for methods of the classical CC hierarchy. CC calculations without relaxation of the orbitals, i.e., so-called 'unrelaxed' calculations, do not show any of these effects
Mortensen, Dorthe Kragsig; Nielsen, Toke Rammer; Topp, Claus
The aim of this paper was to compare the indoor climate and the energy performance of a Constant Air Volume (CAV) system of 0.5h-1 with a Demand Controlled Ventilation (DCV) system controlled by occupancy and relative humidity for a studio apartment. Furthermore the impact of building materials...... hygroscopic properties on indoor climate and energy consumption was investigated for the two systems. Dynamic simulations of the studio apartment were carried out in the program WUFI+ with weather data from Copenhagen including outside temperature end relative humidity. For the non-hygroscopic case it was...
. Hussain. J. Al-Alkawi; Dhafir S. Al-Fattal; Abdul-Jabar H. Ali
2012-01-01
The aim of this work is to study the influence of the type of fiber glass mat on fatigue behavior of composite material which is manufactured from polyester and E-glass (woven roving, chopped strand mat (CSM)) as a laminate with a constant fiber volume fraction (VF) of 33%. The results showed that the laminates reinforced with E-glass (woven roving) [0/90, ±45.0/90] and [0/90, CSM, 0/90] have lower fatigue strength than the laminates reinforced with E-glass [0/90]3,[CSM]3 and [CSM, 0/90, CSM]...
Calculated Specific Volumes and Magnetic Moments of the 3d Transition Metal Monoxides
Skriver, Hans Lomholt; Andersen, O. K.; Johansson, B.
We have performed self-consistent, spin-polarized band structure calculations as a function of the lattice spacing for the 3d metal monoxides in order to obtain the equilibrium lattice constants. The calculated binding from the 3d electrons and the occurrence of antiferromagnetism account...
The code MIGROS-3 was developed from MIGROS-2. The main advantage of MIGROS-3 is its compatibility with the new conventions of the latest version of the Karlsruhe nuclear data library, KEDAK-3. Moreover, to some extent refined physical models were used and numerical methods were improved. MIGROS-3 allows the calculation of microscopic group cross sections of the ABBN type from isotopic neutron data given in KEDAK-format. All group constants, necessary for diffusion-, consistent P1- and Ssub(N)-calculations can be generated. Anisotropy of elastic scattering can be taken into account up to P5. A description of the code and the underlying theory is given. The input and output description, a sample problem and the program lists are provided. (orig.)
Bierón, Jacek; Indelicato, Paul; Jönsson, Per; Pyykkö, Pekka
2009-01-01
The multiconfiguration Dirac-Hartree-Fock (MCDHF) model has been employed to calculate the expectation values for the hyperfine splittings of the 5d96s2 2D3/2 and 5d96s2 2D5/2 levels of atomic gold. One-, two-, and three-body electron correlation effects involving all 79 electrons have been included in a systematic manner. The approximation employed in this study is equivalent to a Complete Active Space (CAS) approach. Calculated electric field gradients, together with experimental values of the electric quadrupole hyperfine structure constants, allow us to extract a nuclear electric quadrupole moment Q(197Au)=521.5(5.0) mb.
Wander, Matthew C.; Shuford, Kevin L.; Rustad, James R.; Casey, William H.
2013-03-01
Aluminium possesses significant and diverse chemistry. Numerous compounds have been defined, and the elucidation of their chemistry is of significant geochemical interest. In this paper, a brucite-like, eight-aluminium aqueous cluster is modelled with density functional theory to identify its primary site of deprotonation and the associated pK(a) constant using both explicit (a full first solvent shell) and implicit solvent. Two methods for calculating the pK(a) are compared. We found that a bond density approach is better than a direct energy calculation for ions with large charge and high symmetry. The terminal aluminium atoms have equatorial ligated waters that in solvent have one long O-H bond. This site is more reactive than any of the other protons on the particle. Insights into the experimental crystal structure and Bader's Atoms in Molecules density analysis are presented as routes to reduce the computational time required for the identification of protonation sites.
Shanes, Fredrick Charles
1990-01-01
We have calculated the radius of gyration for a three dimensional linear flexible polymer chain with excluded volume interaction. The resulting is written as a perturbation series in the dimensionless excluded volume parameter z, and the series is written to O(z ^4) as = (Ll/6)(1 + 1.276190476z - 2.081948603z^2 + 6.564897382z^3 - 26.70629003z^4 + ...) where z = (3/2pil) ^{3/2}omegaL^ {1/2} with l the effective segment length, L the contour length, and omegal^2 the effective binary cluster integral for a pair of segments. The perturbation theory used to calculate has recently been applied to the mean square end-to-end distance for a linear flexible polymer chain by Muthukumar and Nickel. The theory essentially uses the continuum limit of the two -parameter model, Laplace transforms, and a diagrammatic expansion in conjunction with field theory methods. The perturbation theory was found to be much simpler to implement than the usual cluster expansion method, and thus we were able to extend the series from the previously known O(z^2) to O(z^4 ). The perturbation series for and are divergent, and are only valid for small z values. However, the most interesting information about these properties occurs for large z values. The large z limit of the and series were extracted by using the direct renormalization method, and estimates for the critical exponents and scaling amplitudes were obtained. A quantity that is of theoretical interest is the large z limit of the ratio 6/, since it is believed to be a universal constant (i.e., independent of the model). We calculated the ratio by applying four different renormalization schemes to the perturbation series for and , and we obtained a final estimate of 6 / = 0.9631 +/- 0.0003. We also analysed the Monte Carlo self-avoiding walk data for the ratio and found the large chain limit of 6 / = 0.9602 +/- 0.0002. The discrepancy between the two results could be due to the averaging procedure that we used to obtain the two
The calculation of volume and mass of the 14x14 type KOFA components
A Systematic procedure for the calculation of the mass and volume of the 14x14 type KOFA components has been established in this report. And also the mass for the fuel assembly components from the commercial products has been measured and compared with the calculation results. (Author)
The calculation of volume and mass of the 16x16 type KOFA components
A systematic procedure for the calculation of the mass and volume of the 16x16 type KOFA components has been established in this report. In addition the mass for the fuel assembly components from the commercial products has been measured and compared with the calculation results. (Author)
Chao Hu
2015-04-01
Full Text Available Slope excavation is one of the most crucial steps in the construction of a hydraulic project. Excavation project quality assessment and excavated volume calculation are critical in construction management. The positioning of excavation projects using traditional instruments is inefficient and may cause error. To improve the efficiency and precision of calculation and assessment, three-dimensional laser scanning technology was used for slope excavation quality assessment. An efficient data acquisition, processing, and management workflow was presented in this study. Based on the quality control indices, including the average gradient, slope toe elevation, and overbreak and underbreak, cross-sectional quality assessment and holistic quality assessment methods were proposed to assess the slope excavation quality with laser-scanned data. An algorithm was also presented to calculate the excavated volume with laser-scanned data. A field application and a laboratory experiment were carried out to verify the feasibility of these methods for excavation quality assessment and excavated volume calculation. The results show that the quality assessment indices can be obtained rapidly and accurately with design parameters and scanned data, and the results of holistic quality assessment are consistent with those of cross-sectional quality assessment. In addition, the time consumption in excavation project quality assessment with the laser scanning technology can be reduced by 70%−90%, as compared with the traditional method. The excavated volume calculated with the scanned data only slightly differs from measured data, demonstrating the applicability of the excavated volume calculation method presented in this study.
Hongzhan Xie
2015-06-01
Full Text Available The objective of this study was to investigate the macroscopic spray characteristics of different 0%–100% blends of biodiesel derived from drainage oil and diesel (BD0, BD20, BD50, BD80, BD100, such as spray tip penetration, average tip velocity at penetration, spray angle, average spray angle, spray evolution process, spray area and spray volume under different injection pressures (60, 70, 80, 90, 100 MPa and ambient pressures (0.1, 0.3, 0.5, 0.7, 0.9 MPa using a common rail system equipped with a constant volume chamber. The characteristic data was extracted from spray images grabbed by a high speed visualization system. The results showed that the ambient pressure and injection pressure had significant effects on the spray characteristics. As the ambient pressure increased, the spray angle increased, while the spray tip penetration and the peak of average tip velocity decreased. As the injection pressure increased, the spray tip penetration, spray angle, spray area and spray volume increased. The increasing blend ratio of biodiesel brought about a shorter spray tip penetration and a smaller spray angle compared with those of diesel. This is due to the comparatively higher viscosity and surface tension of biodiesel, which enhanced the friction effect between fuel and the injector nozzle surface and inhibited the breakup of the liquid jet.
Den, Takuya S.; Frey, Hans-Martin; Leutwyler, Samuel, E-mail: leutwyler@dcb.unibe.ch [Departement für Chemie und Biochemie, Universität Bern, Freiestrasse 3, CH-3000 Bern 9 (Switzerland)
2014-11-21
The gas-phase rotational motion of hexafluorobenzene has been measured in real time using femtosecond (fs) time-resolved rotational Raman coherence spectroscopy (RR-RCS) at T = 100 and 295 K. This four-wave mixing method allows to probe the rotation of non-polar gas-phase molecules with fs time resolution over times up to ∼5 ns. The ground state rotational constant of hexafluorobenzene is determined as B{sub 0} = 1029.740(28) MHz (2σ uncertainty) from RR-RCS transients measured in a pulsed seeded supersonic jet, where essentially only the v = 0 state is populated. Using this B{sub 0} value, RR-RCS measurements in a room temperature gas cell give the rotational constants B{sub v} of the five lowest-lying thermally populated vibrationally excited states ν{sub 7/8}, ν{sub 9}, ν{sub 11/12}, ν{sub 13}, and ν{sub 14/15}. Their B{sub v} constants differ from B{sub 0} by between −1.02 MHz and +2.23 MHz. Combining the B{sub 0} with the results of all-electron coupled-cluster CCSD(T) calculations of Demaison et al. [Mol. Phys. 111, 1539 (2013)] and of our own allow to determine the C-C and C-F semi-experimental equilibrium bond lengths r{sub e}(C-C) = 1.3866(3) Å and r{sub e}(C-F) = 1.3244(4) Å. These agree with the CCSD(T)/wCVQZ r{sub e} bond lengths calculated by Demaison et al. within ±0.0005 Å. We also calculate the semi-experimental thermally averaged bond lengths r{sub g}(C-C)=1.3907(3) Å and r{sub g}(C-F)=1.3250(4) Å. These are at least ten times more accurate than two sets of experimental gas-phase electron diffraction r{sub g} bond lengths measured in the 1960s.
We consider geodesic motion on three-dimensional Riemannian manifolds of constant negative curvature, topologically equivalent to S x ]0,1[, S a compact surface of genus two. To those trajectories which are recurrent in both directions of the time evolution t → +∞, t → -∞ a fractal limit set is associated whose Hausdorff dimension is intimately connected with the quantum mechanical energy ground state, determined by the Schroedinger operator on the manifold. We give a rather detailed and pictorial description of the hyperbolic spaces we have in mind, discuss various aspects of classical and quantum mechanical motion on them as far as they are needed to establish the connection between energy ground state and Hausdorff dimension and give finally some examples of ground state calculations in terms of Hausdorff dimensions of limit sets of classical trajectories. (orig.)
A simple and efficient GIS tool for volume calculations of submarine landslides
Völker, David Julius
2010-10-01
A numeric tool is presented for calculating volumes of topographic voids such as slump scars of landslides, canyons or craters (negative/concave morphology), or alternatively, bumps and hills (positive/convex morphology) by means of digital elevation models embedded within a geographical information system (GIS). In this study, it has been used to calculate landslide volumes. The basic idea is that a (singular) event (landslide, meteorite impact, volcanic eruption) has disturbed an intact surface such that it is still possible to distinguish between the former (undisturbed) landscape and the disturbance (crater, slide scar, debris avalanche). In such cases, it is possible to reconstruct the paleo-surface and to calculate the volume difference between both surfaces, thereby approximating the volume gain or loss caused by the event. I tested the approach using synthetically generated land surfaces that were created on the basis of Shuttle Radar Topography Mission data. Also, I show the application to two real cases, (1) the calculation of the volume of the Masaya Slide, a submarine landslide on the Pacific continental slope of Nicaragua, and (2) the calculation of the void of a segment of the Fish River Canyon, Namibia. The tool is provided as a script file for the free GIS GRASS. It performs with little effort, and offers a range of interpolation parameters. Testing with different sets of interpolation parameters results in a small range of uncertainty. This tool should prove useful in surface studies not exclusively on earth.
Cui, Yu-Jun; Loiseau, Cyril; Delage, Pierre; 10.1016/j.pce.2008.10.017
2008-01-01
Highly compacted sand-bentonite mixtures are often considered as possible engineered barriers in deep high-level radioactive waste disposals. In-situ, the saturation of these barriers from their initially unsaturated state is a complex hydro-mechanical coupled process in which temperature effects also play a role. The key parameter of this process is the unsaturated hydraulic conductivity of the barrier. In this paper, isothermal infiltration experiments were conducted to determine the unsaturated hydraulic conductivity according to the instantaneous profile method. To do so, total suction changes were monitored at different locations along the soil specimen by using resistivity relative humidity probes. Three constant volume infiltration tests were conducted showing, unexpectedly, a decrease of the hydraulic conductivity during infiltration. One test performed under free-swell conditions showed the opposite and standard trend. These observations were interpreted in terms of microstructure changes during wett...
Safronova, U I; Johnson, W R
2016-01-01
Energy levels of 30 low-lying states of Lu2+ and allowed electric-dipole matrix elements between these states are evaluated using a relativistic all-order method in which all single, double and partial triple excitations of Dirac-Fock wave functions are included to all orders of perturbation theory. Matrix elements are critically evaluated for their accuracy and recommended values of the matrix elements are given together with uncertainty estimates. Line strengths, transition rates and lifetimes of the metastable 5d(3/2) and 5d(5/2) states are calculated. Recommended values are given for static polarizabilities of the 6s, 5d and 6p states and tensor polarizabilities of the 5d and 6p(3/2) states. Uncertainties of the polarizability values are estimated in all cases. The blackbody radiation shift of the 6s(1/2)-5d(5/2) transition frequency of the Lu2+ ion is calculated with the aid of the recommended scalar polarizabilities of the 6s(1/2) and 5d(5/2) states. Finally, A and B hyperfine constants are determined f...
Fast near-field calculation for volume integral equations for layered media
Kim, Oleksiy S.; Meincke, Peter; Breinbjerg, Olav
2005-01-01
An efficient technique based on the Fast Fourier Transform (FFT) for calculating near-field scattering by dielectric objects in layered media is presented. A higher or-der method of moments technique is employed to solve the volume integral equation for the unknown induced volume current density. Afterwards, the scattered electric field can be easily computed at a regular rectangular grid on any horizontal plane us-ing a 2-dimensional FFT. This approach provides significant speedup in the nea...
Koponen, B.L.; Hampel, V.E.
1982-10-21
This compilation contains 688 complete summaries of papers on nuclear criticality safety as presented at meetings of the American Nuclear Society (ANS). The selected papers contain criticality parameters for fissile materials derived from experiments and calculations, as well as criticality safety analyses for fissile material processing, transport, and storage. The compilation was developed as a component of the Nuclear Criticality Information System (NCIS) now under development at the Lawrence Livermore National Laboratory. The compilation is presented in two volumes: Volume 1 contains a directory to the ANS Transaction volume and page number where each summary was originally published, the author concordance, and the subject concordance derived from the keyphrases in titles. Volume 2 contains - in chronological order - the full-text summaries, reproduced here by permission of the American Nuclear Society from their Transactions, volumes 1-41.
This compilation contains 688 complete summaries of papers on nuclear criticality safety as presented at meetings of the American Nuclear Society (ANS). The selected papers contain criticality parameters for fissile materials derived from experiments and calculations, as well as criticality safety analyses for fissile material processing, transport, and storage. The compilation was developed as a component of the Nuclear Criticality Information System (NCIS) now under development at the Lawrence Livermore National Laboratory. The compilation is presented in two volumes: Volume 1 contains a directory to the ANS Transaction volume and page number where each summary was originally published, the author concordance, and the subject concordance derived from the keyphrases in titles. Volume 2 contains - in chronological order - the full-text summaries, reproduced here by permission of the American Nuclear Society from their Transactions, volumes 1-41
The aim of this study was to evaluate a software tool for non-invasive preoperative volumetric assessment of potential donors in living donated liver transplantation (LDLT). Biphasic helical CT was performed in 56 potential donors. Data sets were post-processed using a non-commercial software tool for segmentation, volumetric analysis and visualisation of liver segments. Semi-automatic definition of liver margins allowed the segmentation of parenchyma. Hepatic vessels were delineated using a region-growing algorithm with automatically determined thresholds. Volumes and shapes of liver segments were calculated automatically based on individual portal-venous branches. Results were visualised three-dimensionally and statistically compared with conventional volumetry and the intraoperative findings in 27 transplanted cases. Image processing was easy to perform within 23 min. Of the 56 potential donors, 27 were excluded from LDLT because of inappropriate liver parenchyma or vascular architecture. Two recipients were not transplanted due to poor clinical conditions. In the 27 transplanted cases, preoperatively visualised vessels were confirmed, and only one undetected accessory hepatic vein was revealed. Calculated graft volumes were 1110±180 ml for right lobes, 820 ml for the left lobe and 270±30 ml for segments II+III. The calculated volumes and intraoperatively measured graft volumes correlated significantly. No significant differences between the presented automatic volumetry and the conventional volumetry were observed. A novel image processing technique was evaluated which allows a semi-automatic volume calculation and 3D visualisation of the different liver segments. (orig.)
Fast Near-Field Calculation for Volume Integral Equations for Layered Media
Kim, Oleksiy S.; Meincke, Peter; Breinbjerg, Olav
An efficient technique based on the Fast Fourier Transform (FFT) for calculating near-field scattering by dielectric objects in layered media is presented. A higher or-der method of moments technique is employed to solve the volume integral equation for the unknown induced volume current density....... Afterwards, the scattered electric field can be easily computed at a regular rectangular grid on any horizontal plane us-ing a 2-dimensional FFT. This approach provides significant speedup in the near-field calculation in comparison to a straightforward numerical evaluation of the ra-diation integral since...
Robert Rietjens
2015-10-01
Full Text Available Introduction: It is unknown whether resistance training intensity or total volume of work affects the acute testosterone response to a greater extent. Purpose: Therefore, the circulating testosterone response was investigated following four resistance training protocols where total volume of work was held constant: moderate intensity (70% 1RM upper body (bench press, bent barbell row, and military press, moderate intensity lower body (squat and deadlift, high intensity (90% 1RM upper body, high intensity lower body. Methods: Total volume of work performed by each participant between protocols was maintained by adjusting the number of sets and or repetitions performed. Ten healthy, resistance trained men volunteered, and performed exercise protocols on separate days in a counterbalanced order. Capillary blood was obtained via finger stick at baseline (pre, immediately following the exercise session (post, and 1h post for the determination of testosterone concentration. Data were analyzed using a factorial ANOVA and significance was accepted at p≤ 0.05. Results: Both moderate intensity resistance protocols (upper and lower body significantly increased testosterone concentration (p=0.026, and p=0.024 respectively, whereas the high intensity protocols elevated testosterone but failed to achieve significance (upper p=0.272, lower p=0.658. No difference was noted in post session testosterone concentration between upper and lower body protocols for either moderate (p=0.248 or high intensity (p=0.990. Conclusion: This may be useful for novice resistance trained individuals because it provides evidence that moderate intensity is sufficient to increase testosterone compared to high intensity protocols that could be associated with a greater risk of injury.Keywords: hormone response, equal total work, high intensity protocol
L.S. Takara
2012-12-01
Full Text Available This study evaluated the dynamic behavior of total and compartmental chest wall volumes [(V CW = rib cage (V RC + abdomen (V AB] as measured breath-by-breath by optoelectronic plethysmography during constant-load exercise in patients with stable chronic obstructive pulmonary disease. Thirty males (GOLD stages II-III underwent a cardiopulmonary exercise test to the limit of tolerance (Tlim at 75% of peak work rate on an electronically braked cycle ergometer. Exercise-induced dynamic hyperinflation was considered to be present when end-expiratory (EE V CW increased in relation to resting values. There was a noticeable heterogeneity in the patterns of V CW regulation as EEV CW increased non-linearly in 17/30 "hyperinflators" and decreased in 13/30 "non-hyperinflators" (P < 0.05. EEV AB decreased slightly in 8 of the "hyperinflators", thereby reducing and slowing the rate of increase in end-inspiratory (EI V CW (P < 0.05. In contrast, decreases in EEV CW in the "non-hyperinflators" were due to the combination of stable EEV RC with marked reductions in EEV AB. These patients showed lower EIV CW and end-exercise dyspnea scores but longer Tlim than their counterparts (P < 0.05. Dyspnea increased and Tlim decreased non-linearly with a faster rate of increase in EIV CW regardless of the presence or absence of dynamic hyperinflation (P < 0.001. However, no significant between-group differences were observed in metabolic, pulmonary gas exchange and cardiovascular responses to exercise. Chest wall volumes are continuously regulated during exercise in order to postpone (or even avoid their migration to higher operating volumes in patients with COPD, a dynamic process that is strongly dependent on the behavior of the abdominal compartment.
Takara, L.S.; Cunha, T.M.; Barbosa, P.; Rodrigues, M.K.; Oliveira, M.F.; Nery, L.E. [Setor de Função Pulmonar e Fisiologia Clínica do Exercício, Disciplina de Pneumologia, Departamento de Medicina, Universidade Federal de São Paulo, São Paulo, SP (Brazil); Neder, J.A. [Setor de Função Pulmonar e Fisiologia Clínica do Exercício, Disciplina de Pneumologia, Departamento de Medicina, Universidade Federal de São Paulo, São Paulo, SP (Brazil); Division of Respiratory and Critical Care Medicine, Department of Medicine, Queen' s University, Kingston, ON (Canada)
2012-10-15
This study evaluated the dynamic behavior of total and compartmental chest wall volumes [(V{sub CW}) = rib cage (V{sub RC}) + abdomen (V{sub AB})] as measured breath-by-breath by optoelectronic plethysmography during constant-load exercise in patients with stable chronic obstructive pulmonary disease. Thirty males (GOLD stages II-III) underwent a cardiopulmonary exercise test to the limit of tolerance (Tlim) at 75% of peak work rate on an electronically braked cycle ergometer. Exercise-induced dynamic hyperinflation was considered to be present when end-expiratory (EE) V{sub CW} increased in relation to resting values. There was a noticeable heterogeneity in the patterns of V{sub CW} regulation as EEV{sub CW} increased non-linearly in 17/30 “hyperinflators” and decreased in 13/30 “non-hyperinflators” (P < 0.05). EEV{sub AB} decreased slightly in 8 of the “hyperinflators”, thereby reducing and slowing the rate of increase in end-inspiratory (EI) V{sub CW} (P < 0.05). In contrast, decreases in EEV{sub CW} in the “non-hyperinflators” were due to the combination of stable EEV{sub RC} with marked reductions in EEV{sub AB}. These patients showed lower EIV{sub CW} and end-exercise dyspnea scores but longer Tlim than their counterparts (P < 0.05). Dyspnea increased and Tlim decreased non-linearly with a faster rate of increase in EIV{sub CW} regardless of the presence or absence of dynamic hyperinflation (P < 0.001). However, no significant between-group differences were observed in metabolic, pulmonary gas exchange and cardiovascular responses to exercise. Chest wall volumes are continuously regulated during exercise in order to postpone (or even avoid) their migration to higher operating volumes in patients with COPD, a dynamic process that is strongly dependent on the behavior of the abdominal compartment.
This study evaluated the dynamic behavior of total and compartmental chest wall volumes [(VCW) = rib cage (VRC) + abdomen (VAB)] as measured breath-by-breath by optoelectronic plethysmography during constant-load exercise in patients with stable chronic obstructive pulmonary disease. Thirty males (GOLD stages II-III) underwent a cardiopulmonary exercise test to the limit of tolerance (Tlim) at 75% of peak work rate on an electronically braked cycle ergometer. Exercise-induced dynamic hyperinflation was considered to be present when end-expiratory (EE) VCW increased in relation to resting values. There was a noticeable heterogeneity in the patterns of VCW regulation as EEVCW increased non-linearly in 17/30 “hyperinflators” and decreased in 13/30 “non-hyperinflators” (P < 0.05). EEVAB decreased slightly in 8 of the “hyperinflators”, thereby reducing and slowing the rate of increase in end-inspiratory (EI) VCW (P < 0.05). In contrast, decreases in EEVCW in the “non-hyperinflators” were due to the combination of stable EEVRC with marked reductions in EEVAB. These patients showed lower EIVCW and end-exercise dyspnea scores but longer Tlim than their counterparts (P < 0.05). Dyspnea increased and Tlim decreased non-linearly with a faster rate of increase in EIVCW regardless of the presence or absence of dynamic hyperinflation (P < 0.001). However, no significant between-group differences were observed in metabolic, pulmonary gas exchange and cardiovascular responses to exercise. Chest wall volumes are continuously regulated during exercise in order to postpone (or even avoid) their migration to higher operating volumes in patients with COPD, a dynamic process that is strongly dependent on the behavior of the abdominal compartment
Oh, Won Sup; Chon, Sung-Bin
2016-01-01
Fluid resuscitation, hemostasis, and transfusion is essential in care of hemorrhagic shock. Although estimation of the residual blood volume is crucial, the standard measuring methods are impractical or unsafe. Vital signs, central venous or pulmonary artery pressures are inaccurate. We hypothesized that the residual blood volume for acute, non-ongoing hemorrhage was calculable using serial hematocrit measurements and the volume of isotonic solution infused. Blood volume is the sum of volumes...
Slavinić Petra; Cvetković Marko
2016-01-01
The volume calculation of geological structures is one of the primary goals of interest when dealing with exploration or production of oil and gas in general. Most of those calculations are done using advanced software packages but still the mathematical workflow (equations) has to be used and understood for the initial volume calculation process. In this paper a comparison is given between bulk volume calculations of geological structures using trapezoidal and Simpson’s rule and the ones obt...
Diggs, Angela; Balachandar, S.
2016-05-01
The present work addresses numerical methods required to compute particle volume fraction or number density. Local volume fraction of the lth particle, αl, is the quantity of foremost importance in calculating the gas-mediated particle-particle interaction effect in multiphase flows. A general multiphase flow with a distribution of Lagrangian particles inside a fluid flow discretized on an Eulerian grid is considered. Particle volume fraction is needed both as a Lagrangian quantity associated with each particle and also as an Eulerian quantity associated with the grid cell for Eulerian-Lagrangian simulations. In Grid-Based (GB) methods the particle volume fraction is first obtained within each grid cell as an Eulerian quantity and then the local particle volume fraction associated with any Lagrangian particle can be obtained from interpolation. The second class of methods presented are Particle-Based (PB) methods, where particle volume fraction will first be obtained at each particle as a Lagrangian quantity, which then can be projected onto the Eulerian grid. Traditionally, the GB methods are used in multiphase flow, but sub-grid resolution can be obtained through use of the PB methods. By evaluating the total error, and its discretization, bias and statistical error components, the performance of the different PB methods is compared against several common GB methods of calculating volume fraction. The standard von Neumann error analysis technique has been adapted for evaluation of rate of convergence of the different methods. The discussion and error analysis presented focus on the volume fraction calculation, but the methods can be extended to obtain field representations of other Lagrangian quantities, such as particle velocity and temperature.
Thermally induced displacements and stresses have been calculated by finite element analysis to guide the design, operation, and data interpretation of the in situ heating experiments in a granite formation at Stripa, Sweden. There are two full-scale tests with electrical heater canisters comparable in size and power to those envisaged for reprocessed high level waste canisters and a time-scaled test. To provide a simple theoretical basis for data analysis, linear thermoelasticity was assumed. Constant (temperature-independent) thermal and mechanical rock properties were used in the calculations. These properties were determined by conventional laboratory testing on small intact core specimens recovered from the Stripa test site. Two-dimensional axisymmetric models were used for the full-scale experiments, and three-dimensional models for the time-scaled experiment. Highest compressive axial and tangential stresses are expected at the wall of the heater borehole. For the 3.6 kW full-scale heated experiment, maximum compressive tangential stress was predicted to be below the unconfined compressive strength of Stripa granite, while for the 5 kW experiment, the maximum was approximately equal to the compressive strength before the concentric ring of eight 1 kW peripheral heaters was activated, but would exceed that soon afterwards. Three zones of tensile thermomechanical stresses will occur in each full-scale experiment. Maximum vertical displacements range from a fraction of a millimeter over most of the instrumented area of the time-scaled experiment to a few millimeters in the higher-power full-scale experiment. Radial displacements are typically half or less than vertical displacements. The predicted thermomechanical displacements and stresses have been stored in an on-site computer to facilitate instant graphic comparison with field data as the latter are collected
Irradiation tests have shown that U-Mo dispersion fuel suffers from interaction between the fuel and the aluminum matrix at higher temperature. A potential solution to mitigate these phenomena is to use a fuel alloy foil in place of the fuel-aluminum dispersion. This monolithic fuel provides a lower fuel-matrix interfacial surface area and a much higher uranium density than dispersion type fuel. Internal stresses will arise, during fabrication and operating conditions, in the interface between fuel and cladding materials due to the difference in the thermal expansion coefficients and elastic constants. Our aim is to ascertain these properties for the gamma phase in the U-Mo alloy from the knowledge of its internal energy as a function of deformation. Internal energy of the disordered phase is obtained as a cluster expansion from AB initio calculated interaction parameters in each of three deportation modes: Hydrostatic, tetragonal and trigonal. Preliminary results are presented that have served as a proof of method suitability. (author)
Jackowski, K. [Faculty of Chemistry, Warsaw Univ. (Poland)
1994-12-31
Solid ammonia and methyl cyanide has been used as model substances for study of intermolecular effects in screening constants calculation. The NMR gas-to-liquid shift effects have been measured and correlated with theoretical calculations. 26 refs, 1 fig., 2 tabs.
Dielectric Constant of Suspensions
Mendelson, Kenneth S.; Ackmann, James J.
1997-03-01
We have used a finite element method to calculate the dielectric constant of a cubic array of spheres. Extensive calculations support preliminary conclusions reported previously (K. Mendelson and J. Ackmann, Bull. Am. Phys. Soc. 41), 657 (1996).. At frequencies below 100 kHz the real part of the dielectric constant (ɛ') shows oscillations as a function of the volume fraction of suspension. These oscillations disappear at low conductivities of the suspending fluid. Measurements of the dielectric constant (J. Ackmann, et al., Ann. Biomed. Eng. 24), 58 (1996). (H. Fricke and H. Curtis, J. Phys. Chem. 41), 729 (1937). are not sufficiently sensitive to show oscillations but appear to be consistent with the theoretical results.
Hong-Meng Li
2014-07-01
Full Text Available An experimental study of the intrinsic instabilities of H2/CO lean (φ = 0.4 to φ = 1.0 premixed flames at different hydrogen fractions ranging from 0% to 100% at elevated pressure and room temperature was performed in a constant volume vessel using a Schlieren system. The unstretched laminar burning velocities were compared with data from the previous literature and simulated results. The results indicate that excellent agreements are obtained. The cellular instabilities of syngas-air flames were discussed and critical flame radii were measured. When hydrogen fractions are above 50%, the flame tends to be more stable as the equivalence ratio increases; however, the instability increases for flames of lower hydrogen fractions. For the premixed syngas flame with hydrogen fractions greater than 50%, the decline in cellular instabilities induced by the increase in equivalence ratio can be attributed to a reduction of diffusive-thermal instabilities rather than increased hydrodynamic instabilities. For premixed syngas flames with hydrogen fractions lower than 50%, as the equivalence ratio increases, the cellular instabilities become more evident because the enhanced hydrodynamic instabilities become the dominant effect. For premixed syngas flames, the enhancement of cellular instabilities induced by the increase in hydrogen fraction is the result of both increasing diffusive-thermal and hydrodynamic instabilities.
Investigations on the necessity of dose calculations for several planes of the target volume
In radiotherapy planning, the shape of a target volume can at present be exactly delimited by means of computed tomography. A method often applied is to project the largest target volume scan on the plane of the central ray and to calculate the dose in this plane. This method does not allow to take into account any change of the target volume scan which will be mainly due to the body contours of the patient. The results of dose calculations made in several planes for pharyngeal and laryngeal tumors are presented. With this procedure, 33 out of 60 irradiation techniques for nine tumor sites meet the requirements with regard to the central ray plane. If several planes are regarded, this is only true for ten irradiation plans. If is therefore absolutely necessary to calculate the doses of several planes if the target volume has an irregular shape or if the body contours vary considerably. This is the only way to prevent a false treatment caused by possibly severe dose excesses or dose insufficiencies in radiotherapy. (orig.)
Song Weiming; Hu Qilin; Chang Xuan; Chen Sanping; Xie Gang; Gao Shengli
2006-01-01
A ternary solid complex Yb(Et2dtc)3(phen) was obtained from the reaction of hydrous ytterbium chloride with sodium diethyldithiocarbamate (NaEt2dtc), and 1, 10-phenanthroline (o-phen·H2O) in absolute ethanol.The bonding characteristics of the complex were characterized by IR.The result shows Yb3+ bands with two sulfur atoms in the Na(Et2dtc)3 and two nitrogen atoms in the o-phen.The enthalpy change of liquid-phase reaction of formation of the complex ΔrHθm (l), was determined as being (-24.838±0.114) kJ·mol-1 at 298.15 K, by an RD-496 Ⅲ type heat conduction microcalormeter.The enthalpy change of the solid-phase reaction of formation of the complex ΔrHθm (s), was calculated as being (108.015±0.479) kJ·mol-1 on the basis of an appropriate thermochemistry cycle.The thermodynamics of liquid-phase reaction of formation of the complex was investigated by changing the temperature during the liquid-phase reaction.Fundamental parameters, the activation enthalpy, ΔHθ≠, the activation entropy, ΔSθ≠, the activation free energy, ΔGθ≠, the apparent reaction rate constant k, the apparent activation energy E, the pre-exponential constant A, and the reaction order n, were obtained by a combination of the reaction thermodynamic and kinetic equations with the data from the thermokinetic experiments.At the same time, the molar heat capacity of the complex cm, p, was determined to be (86.34±1.74) J·mol-1·K-1 by the same microcalormeter.The constant-volume combustion energy of the complex, ΔcU, was determined to be (-17954.08±8.11) kJ·mol-1 by an RBC-Ⅱ type rotating-bomb calorimeter at 298.15 K.Its standard enthalpy of combustion, ΔcHθm, and standard enthalpy of formation, ΔfHθm, were calculated to be (-17973.29±8.11) kJ·mol-1 and (-770.36±9.02) kJ·mol-1, respectively.
Examples of calculation of the rate constants for outersphere electron-transfer reactions with participation of transition metal (V, Ru) complexes characterized by an essential reorganization of intramolecular degree of freedom corresponding to the metal-ligand bond oscillation. Experimental and theoretical values of the rate constants, of activation energies and transemission coefficients are given, as well as thermodynamic characteristics (δH0, δS0). Five out of considered six reactions permit to obtain a satisfactory agreement between theory and experiment both with respext to the rate constants and the activation energies
Calculation of mean dose deposited in expended volume around an ion path
LiuXiao－Wei; ZhangChun－Xiang
1998-01-01
Using the relation of radial dose distributioin which is inverse proportion to suqare of radial distance,and considering angular distribution of secondary electrons,an analytical formula of mean dose deposited in extended volume around an ion is given and the inactivation cross sections of heavy ions are calculated.The results are in reasonable agreement with experimental data.Compared to the numerical integral methods,the method using analytical formulae is straightforward and simple.
The normal tissue complication probability (NTCP) is a predictor of radiobiological effect for organs at risk (OAR). The calculation of the NTCP is based on the dose-volume-histogram (DVH) which is generated by the treatment planning system after calculation of the 3D dose distribution. Including the NTCP in the objective function for intensity modulated radiation therapy (IMRT) plan optimization would make the planning more effective in reducing the postradiation effects. However, doing so would lengthen the total planning time. The purpose of this work is to establish a method for NTCP determination, independent of a DVH calculation, as a quality assurance check and also as a mean of improving the treatment planning efficiency. In the study, the CTs of ten randomly selected prostate patients were used. IMRT optimization was performed with a PINNACLE3 V 6.2b planning system, using planning target volume (PTV) with margins in the range of 2 to 10 mm. The DVH control points of the PTV and OAR were adapted from the prescriptions of Radiation Therapy Oncology Group protocol P-0126 for an escalated prescribed dose of 82 Gy. This paper presents a new model for the determination of the rectal NTCP (RNTCP). The method uses a special function, named GVN (from Gy, Volume, NTCP), which describes the RNTCP if 1 cm3 of the volume of intersection of the PTV and rectum (Rint) is irradiated uniformly by a dose of 1 Gy. The function was 'geometrically' normalized using a prostate-prostate ratio (PPR) of the patients' prostates. A correction of the RNTCP for different prescribed doses, ranging from 70 to 82 Gy, was employed in our model. The argument of the normalized function is the Rint, and parameters are the prescribed dose, prostate volume, PTV margin, and PPR. The RNTCPs of another group of patients were calculated by the new method and the resulting difference was <±5% in comparison to the NTCP calculated by the PINNACLE3 software where Kutcher's dose-response model for
Method is proposed for calculating the constants of acid-base equilibria at the oxide-electrolyte interface. The method is based on the electrokinetic potential dependence on ph value at different electrolyte concentrations. It is shown that the calculated constant values for La2O3 and ZrO2 equal correspondingly 7.3 and 3.9 (pK10); 11.9 and 9.1 (pK20); 9.2 and 5.8 (pK30); 10.0 and 7.2 (pK40) agree well with literature data. 21 refs.; 3 figs.; 3 tabs
Enevoldsen, Thomas; Oddershede, Jens; Sauer, Stephan P. A.
1998-01-01
We present correlated calculations of the indirect nuclear spin-spin coupling constants of HD, HF, H2O, CH4, C2H2, BH, AlH, CO and N2 at the level of the second-order polarization propagator approximation (SOPPA) and the second-order polarization propagator approximation with coupled......-cluster singles and doubles amplitudes - SOPPA(CCSD). Attention is given to the effect of the so-called W 4 term, which has not been included in previous SOPPA spin-spin coupling constant studies of these molecules. Large sets of Gaussian basis functions, optimized for the calculation of indirect nuclear spin...
Zhang, Ji
2013-07-01
This paper presents measurements of the soot temperature and KL factor for biodiesel and diesel combustion in a constant volume chamber using a two-color technique. This technique uses a high-speed camera coupled with two narrowband filters (550. nm and 650. nm, 10. nm FWHM). After calibration, statistical analysis shows that the uncertainty of the two-color temperature is less than 5%, while it is about 50% for the KL factor. This technique is then applied to the spray combustion of biodiesel and diesel fuels under an ambient oxygen concentration of 21% and ambient temperatures of 800, 1000 and 1200. K. The heat release result shows higher energy utilization efficiency for biodiesel compared to diesel under all conditions; meanwhile, diesel shows a higher pressure increase due to its higher heating value. Biodiesel yields a lower temperature inside the flame area, a longer soot lift-off length, and a smaller soot area compared to diesel. Both the KL factor and the total soot with biodiesel are lower than with diesel throughout the entire combustion process, and this difference becomes larger as the ambient temperature decreases. Biodiesel shows approximately 50-100. K lower temperatures than diesel at the quasi-steady stage for 1000 and 1200. K ambient temperature, while diesel shows a lower temperature than biodiesel at 800. K ambient. This result may raise the question of how important the flame temperature is in explaining the higher NO. x emissions often observed during biodiesel combustion. Other factors may also play an important role in controlling NO. x emissions. Both biodiesel and diesel temperature measurements show a monotonic dependence on the ambient temperature. However, the ambient temperature appears to have a more significant effect on the soot formation and oxidation in diesel combustion, while biodiesel combustion soot characteristics shows relative insensitivity to the ambient temperature. © 2013 Elsevier Ltd.
Naser Samadi; Mina Salamati; Abdolhossein Naseri
2013-01-01
In traditional spectrophotometric determination of stability constants of complexation, it is necessary to find a wavelength at which only one of the components has absorbance without any spectroscopic interference of the other reaction components. In the present work, a simple multi-wavelength model-based method has been developed to determine stability constants for complexation reaction regardless of the spectra overlapping of components. Also, pure spectra and concentration profiles of al...
KANOUN-BOUAYED, Nawel; Kanoun, Mohammed Benali; Goumri-Said, Souraya
2011-01-01
We report plane-wave pseudo-potential ab initio calculations using density functional theory in order to investigate the structural parameters, elastic constants, bonding properties and polycrystalline parameters of copper nitrides in zincblende, rocksalt and fluorite structures. Total and partial densities of states indicate a metallic character of these copper nitrides. We estimate bond strengths and types of atomic bonds using Mulliken charge density population analysis and by calculating ...
We have employed the framework of Bethe-Salpeter equation under Covariant Instantaneous Ansatz to calculate the leptonic decay constants of unequal mass pseudoscalar mesons. In the Dirac structure of BS wave function, the covariants are incorporated from their complete set in accordance with a recently proposed power counting rule, order-by-order in powers of inverse of meson mass. The decay constants are calculated incorporating both Leading Order (LO) as well as Next-to-leading Order (NLO) Dirac covariants. The contribution of both LO as well as NLO covariants to decay constants are studied in detail in this paper. The results are found to improve dramatically, and hence validating the power counting rule which also provides a practical means of incorporating Dirac covariants in the BS wave function of a hadron. (author)
New values of the indirect spin-spin coupling constants in CH4, SiH4 and GeH4, derived from experiment and ab initio calculations, are reported. The new experimental values of 1J(CH), 1J(SiH) and 1J(GeH) are obtained from gas-phase NMR spectra. The dependence of the measured one-bond coupling constants on the density is analysed and the results are extrapolated to zero-density point to eliminate the effects due to intermolecular forces. In the calculation of the coupling constants, at the nonrelativistic level coupled cluster singles and doubles (CCSD) perturbation theory is used and the basis set convergence of the results is discussed. The relativistic corrections are estimated from Dirac-Hartree-Fock (DHF) calculations. The final theoretical values are obtained adding available estimates of the vibrational and temperature corrections. The agreement of the calculated and experimental 1J(XH), X = C, Si, Ge, constants is very satisfying, the differences are approximately 1-3%
Provasi, Patricio F.; Caputo, María Cristina; Sauer, Stephan P. A.; Alkorta, Ibon; Elguero, José
2012-01-01
A theoretical study of FCCF:(HF)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH···p interactions and those with FH···FC hydrogen bonds. The indirect spin–spin coupling constants have been calculated ...
Heimdal, J.; Kaukonen, M.; Srnec, Martin; Rulíšek, Lubomír; Ryde, U.
2011-01-01
Roč. 12, č. 17 (2011), s. 3337-3347. ISSN 1439-4235 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : acidity constants * enzymes * free-energy * perturbation * molecular modelling * reduction potentials Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.412, year: 2011
Variations on calculating left-ventricular volume with the radionuclide count-based method
Various methods for the calculation of left-ventricular volume by the count-based method utilizing red-blood-cell labeling with /sup 99m/Tc and a parallel-hole collimator are evaluated. Attenuation correction, linked to an additional left posterior oblique view, is utilized for all 26 patients. The authors examine (1) two methods of calculating depth, (2) the use of a pair of attenuation coefficients, (3) the optimization of attenuation coefficients, and (4) the employment of an automated program for expansion of the region of interest. The standard error of the estimate (SEE) from the correlation of the radionuclide volumes with the contrast-angiography volumes, and the root-mean-square difference between the two volume sets at the minimum SEE are computed. It is found that optimizing a single linear attenuation coefficient assumed for attenuation correction best reduces the value of the SEE. The average of the optimum value from the end-diastolic data and that from the end-systolic data is 0.11 cm-1. This value agrees with the mean minus one standard deviation value determined independently from computed tomography scans (0.13-0.02 cm-1). It is also found that expansion of the region of interest beyond the second-derivative edge with an automated program, in order to correctly include more counts, does not lower the SEE as hoped. This result is in contrast to the results of others with different data and a manual method. Possible causes for the difference are given
The diffusion of pollutants in gaseous or liquid media is investigated. At first, the molecular diffusion is studied using the continuous point source model. Pollutant concentration is determined by means of Green's function. Then follows the investigation of turbulent diffusion in a flowing medium. The K-theory is applied in order to calculate the pollutant concentrations for short-time or continuous point source, line source, large-area source, or volume source in a flow field of an anisotropic medium. The extensive differential equations and their analytical solutions are explained in detail. (KW)
Zhou, Fuyang; Li, Jiguang; Wang, Jianguo
2015-01-01
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation approximation, we systematically analyzed correlation effects from each electrons and electron pairs. It was found that the core correlations are of importance for physical quantities concerned. Based on the analysis, the important configuration state wave functions were selected to constitute atomic state wave functions. By using this computational model, our excitation energies, oscillator strengths, and hyperfine structure constants are in better agreement with experimental values than earlier theoretical works.
Aim: To compare left ventricular ejection fraction (LVEF), end-diastolic volumes (EDV) and end-systolic volumes (ESV) measured by quantitative gated SPECT (QGSPECT) in studies acquired with and without magnification factor (zoom). Material and Methods: We studied 30 consecutive patients (17 men, ages 61±14 years) referred for myocardial perfusion evaluation with a 2-day protocol. Studies were performed after injection of 925 MBq (25 mCi) of 99mTc-MIBI in the resting state. Gated SPECT was first acquired using a x2 zoom factor and immediately repeated with x1 zoom (no magnification), using a 64x64 matrix and 8 frames/cardiac cycle. Patients with arrhythmia were not included in the investigation. According to the median EDV calculated with the x2 zoom acquisition, the population was further divided in two sub-groups regarding the size of the LV cavity. Average LVEF, EDV, ESV and difference between values (delta) were then calculated for the total population and for each sub-group (a and b). Results: For the total population, results are expressed.Pearson correlation showed r=0.954 between LVEF with and without zoom (p<0.0001), but linear regression analysis did not fit a specific model (p=0.18). Median EDV with zoom was 92.5 ml, allowing to separate 15 cases with EDV above (a) and 15 below that value (b). Results for both sub-groups are presented. Conclusion: Calculated LVEF is higher with no zoom, at the expense of decreasing both EDV and ESV. Although differences were very significant for all parameters, ESV changes were specially relevant with no zoom, particularly in patients with smaller hearts. Although good correlation was found between LVEF with and without zoom, no specific correction factor was found to convert one value into the other. Magnification factor should be kept constant in gated SPECT if calculated LVEF values QGSPECT are expected to be reliable, and validation of the method using different zoom factors should be considered
Recording and Calculating Gunshot Sound—Change of the Volume in Reference to the Distance
Nikolaos, Tsiatis E.
2010-01-01
An experiment was conducted in an open practice ground (shooting range) regarding the recording of the sound of gunshots. Shots were fired using various types of firearms (seven pistols, five revolvers, two submachine guns, one rifle, and one shotgun) in different calibers, from several various distances with reference to the recording sources. Both, a conventional sound level meter (device) and a measurement microphone were used, having been placed in a fixed point behind the shooting line. The sound of each shot was recorded (from the device). At the same time the signal received by the microphone was transferred to a connected computer through an appropriate audio interface with a pre-amplifier. Each sound wave was stored and depicted as a wave function. After the physic-mathematical analysis of these depictions, the volume was calculated in the accepted engineering units(Decibels or dB) of Sound Pressure Level (SPL). The distances from the recording sources were 9.60 meters, 14.40 m, 19.20 m, and 38.40 m. The experiment was carried out by using the following calibers: .22 LR, 6.35 mm(.25 AUTO), 7.62 mm Tokarev(7,62×25), 7.65 mm(.32 AUTO), 9 mm Parabellum(9×19), 9 mm Short(9×17), 9 mm Makarov(9×18), .45 AUTO, .32 S&W, .38 S&W, .38 SPECIAL, .357 Magnum, 7,62 mm Kalashnikov(7,62×39) and 12 GA. Tables are given for the environmental conditions (temperature, humidity, altitude & barometric pressure), the length of the barrel of each gun, technical characteristics of the used ammunition, as well as for the volume taken from the SLM. The data for the sound intensity were collected after 168 gunshots (158 single shot & 10 bursts). According to the results, a decreasing of the volume, equivalent to the increasing of the distance, was remarked, as it was expected. Values seem to follow the Inverse square Law. For every doubling of the distance from the sound source, the sound intensity diminishes by 5.9904±0.2325 decibels (on average). In addition, we have the
Matching excluded-volume hadron-resonance gas models and perturbative QCD to lattice calculations
Albright, M.; Kapusta, J.; Young, C.
2014-08-01
We match three hadronic equations of state at low energy densities to a perturbatively computed equation of state of quarks and gluons at high energy densities. One of them includes all known hadrons treated as point particles, which approximates attractive interactions among hadrons. The other two include, in addition, repulsive interactions in the form of excluded volumes occupied by the hadrons. A switching function is employed to make the crossover transition from one phase to another without introducing a thermodynamic phase transition. A χ2 fit to accurate lattice calculations with temperature 100physically reasonable models include the excluded-volume effect. Not only do they include the effects of attractive and repulsive interactions among hadrons, but they also achieve better agreement with lattice QCD calculations of the equation of state. The equations of state constructed in this paper do not result in a phase transition, at least not for the temperatures and baryon chemical potentials investigated. It remains to be seen how well these equations of state will represent experimental data on high-energy heavy-ion collisions when implemented in hydrodynamic simulations.
Finite Volume Numerical Methods for Aeroheating Rate Calculations from Infrared Thermographic Data
Daryabeigi, Kamran; Berry, Scott A.; Horvath, Thomas J.; Nowak, Robert J.
2006-01-01
The use of multi-dimensional finite volume heat conduction techniques for calculating aeroheating rates from measured global surface temperatures on hypersonic wind tunnel models was investigated. Both direct and inverse finite volume techniques were investigated and compared with the standard one-dimensional semi-infinite technique. Global transient surface temperatures were measured using an infrared thermographic technique on a 0.333-scale model of the Hyper-X forebody in the NASA Langley Research Center 20-Inch Mach 6 Air tunnel. In these tests the effectiveness of vortices generated via gas injection for initiating hypersonic transition on the Hyper-X forebody was investigated. An array of streamwise-orientated heating striations was generated and visualized downstream of the gas injection sites. In regions without significant spatial temperature gradients, one-dimensional techniques provided accurate aeroheating rates. In regions with sharp temperature gradients caused by striation patterns multi-dimensional heat transfer techniques were necessary to obtain more accurate heating rates. The use of the one-dimensional technique resulted in differences of 20% in the calculated heating rates compared to 2-D analysis because it did not account for lateral heat conduction in the model.
Hamit Yurtseven
2012-01-01
Full Text Available The temperature dependence of the static dielectric constant ( is calculated close to the smectic A-smectic B ( transition ( = 71.3°C for the liquid crystal compound B5. By expanding the free energy in terms of the order parameter in the mean field theory, the expression for the dielectric susceptibility (dielectric constant is derived and is fitted to the experimental data for which was obtained at the field strengths of 0 and 67 kV/cm from literature. Coefficients in the free energy expansion are determined from our fit for the transition of B5. Our results show that the observed behaviour of the dielectric constant close to the transition in B5 can be described satisfactorily by our mean field model.
Mathews, Alyssa
Emissions from the combustion of fossil fuels are a growing pollution concern throughout the global community, as they have been linked to numerous health issues. The freight transportation sector is a large source of these emissions and is expected to continue growing as globalization persists. Within the US, the expanding development of the natural gas industry is helping to support many industries and leading to increased transportation. The process of High Volume Hydraulic Fracturing (HVHF) is one of the newer advanced extraction techniques that is increasing natural gas and oil reserves dramatically within the US, however the technique is very resource intensive. HVHF requires large volumes of water and sand per well, which is primarily transported by trucks in rural areas. Trucks are also used to transport waste away from HVHF well sites. This study focused on the emissions generated from the transportation of HVHF materials to remote well sites, dispersion, and subsequent health impacts. The Geospatial Intermodal Freight Transport (GIFT) model was used in this analysis within ArcGIS to identify roadways with high volume traffic and emissions. High traffic road segments were used as emissions sources to determine the atmospheric dispersion of particulate matter using AERMOD, an EPA model that calculates geographic dispersion and concentrations of pollutants. Output from AERMOD was overlaid with census data to determine which communities may be impacted by increased emissions from HVHF transport. The anticipated number of mortalities within the impacted communities was calculated, and mortality rates from these additional emissions were computed to be 1 in 10 million people for a simulated truck fleet meeting stricter 2007 emission standards, representing a best case scenario. Mortality rates due to increased truck emissions from average, in-use vehicles, which represent a mixed age truck fleet, are expected to be higher (1 death per 341,000 people annually).
Melguizo-Gavilanes, J.; Bauwens, L.
2013-05-01
The induction time measured in shock tube experiments is typically converted into kinetic data assuming that the reaction takes place in a constant volume process, thus neglecting spatial gradients. The actual process of shock ignition is, however, both time- and space-dependent; ignition takes place at a well-defined location, and subsequently a front travels, which may couple with the pressure wave that it created and forms a detonation wave behind the shock that reflects off the wall. To assess how different the actual processes are compared with the constant volume assumption, a numerical study was performed using a simplified three step chain-branching kinetic scheme. To overcome the difficulties that arise when simulating shock-induced ignition due to the initial absence of a domain filled with shocked reactive mixture, the problem is solved in a transformed frame of reference. Furthermore, initial conditions are derived from short-time asymptotics, which resolves the initial singularity. The induction times obtained using the full unsteady formulation with those of the homogeneous explosion are compared for various values of the heat release. Results for the spatially dependent formulation show that the evolution of the post-shock flow is complex, and that it leads to a gradient in induction times, after the passage of the reflected shock. For all cases simulated, thermal explosion initially occurs very close to the wall, and the corresponding induction time is found to be larger than that predicted under the constant volume assumption. As the measurement is made further away however, the actual time interval between passage of the reflected shock, and the specified pressure increase denoting ignition, decreases to a value close to zero, corresponding to that obtained along a Rayleigh line matching that of a steady ZND process (assuming a long enough tube). In situations where the constant volume assumption is expected to be weak, more accurate kinetic data
Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth
2015-08-11
We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor. PMID:26574455
System of constants to calculate neutron transport with energy 10-2-4x108 eV
A description of the library of nuclear data to calculate neutron transport in the energy range 10-2 eV-4x102 MeV (BND-400) is presented. The library contains a seven-group system of data for neutrons of E>10.5 MeV and a standard 26-group system for neutrons with E10.5 MeV, and those for matching with the file of data for neutrons with E<10.5 MeV are briefly described. In the BND-400 complex there are subroutines, which allow one to calculate the cross sections for neutron interaction with nuclei of matter with the help of various methods and models as well as to calculate group cross sections. It also provides output files in the form convenient for work. A brief instruction for BND-400 explotation on the computer BESM-6 is given
Bierón, Jacek; Froese Fischer, Charlotte; Indelicato, Paul; Jönsson, Per; Pyykkö, Pekka
2009-01-01
The multiconfiguration Dirac-Hartree-Fock (MCDHF) model has been employed to calculate the expectation values for the hyperfine splittings of the 5d96s2 2D3/2 and 5d96s2 2D5/2 levels of atomic gold. One-, two-, and three-body electron correlation effects involving all 79 electrons have been included in a systematic manner. The approximation employed in this study is equivalent to a Complete Active Space (CAS) approach. Calculated electric field gradients, together with experimental values of ...
Stoll, M.H C; Rommets, J.W.; H. J. W. de Baar
1993-01-01
During the 1989 and 1990 JGOFS North Atlantic Pilot Study a comparison was made between the Coulometric and the acid titration method for determination of total carbon dioxide (TCO2) in seawater. TCO2 and alkalinity have been calculated from acid titration using either the modified Gran plot or the curve-fitting routine. Depth profiles showed fair agreement (on average 0.6% or about 12.5 μmol l−1) between the TCO2 calculated from the acid titration method and the TCO2 measured independently b...
Volume one contains calculations for: embankment design--embankment material properties; Union Carbide site--bedrock contours; vicinity properties--origin of contamination; North Continent and Union Carbide sites contaminated materials--excavation quantities; and demolition debris--quantity estimate
National Oceanic and Atmospheric Administration, Department of Commerce — The dataset consists of calculated annual and monthly mean ocean volume transport stream function on 1 degree resolution using the WOA13 (T, S) and corresponding...
Santos, Cesar A.G.; Correa, Jorge E. [Para Univ., Belem (Brazil). Centro Tecnologico. Dept. de Engenharia Mecanica]. E-mails: gsantos@ufpa.br; jecorrea@amazon.com.br
2000-07-01
This work performs a comparative analysis among the constant and variable air volume multi zones acclimation systems, used for provide the thermal comfort in buildings. The work used the simulation HVAC2KIT computer program. The results of sensible and latent heats transfer rates on the cooling and dehumidification, inflating fan capacity, and heat transfer on the final heating condenser were obtained and analysed for the climate conditions of the Brazilian city of Belem from Para State, presenting hot and humid climate during all the year.
A method of calculating a lung clinical target volume DVH for IMRT with intrafractional motion.
Kung, J H; Zygmanski, P; Choi, N; Chen, G T Y
2003-06-01
The motion of lung tumors from respiration has been reported in the literature to be as large as 1-2 cm. This motion requires an additional margin between the Clinical Target Volume (CTV) and the Planning Target Volume (PTV). In Intensity Modulated Radiotherapy (IMRT), while such a margin is necessary, the margin may not be sufficient to avoid unintended high and low dose regions to the interior on moving CTV. Gated treatment has been proposed to improve normal tissues sparing as well as to ensure accurate dose coverage of the tumor volume. The following questions have not been addressed in the literature: (a) what is the dose error to a target volume without a gated IMRT treatment? (b) What is an acceptable gating window for such a treatment. In this study, we address these questions by proposing a novel technique for calculating the three-dimensional (3-D) dose error that would result if a lung IMRT plan were delivered without a gated linac beam. The method is also generalized for gated treatment with an arbitrary triggering window. IMRT plans for three patients with lung tumors were studied. The treatment plans were generated with HELIOS for delivery with 6 MV on a CL2100 Varian linear accelerator with a 26 pair MLC. A CTV to PTV margin of 1 cm was used. An IMRT planning system searches for an optimized fluence map phi(x,y) for each port, which is then converted into a dynamic MLC file (DMLC). The DMLC file contains information about MLC subfield shapes and the fractional Monitor Units (MUs) to be delivered for each subfield. With a lung tumor, a CTV that executes a quasiperiodic motion z(t) does not receive phi(x,y), but rather an Effective Incident Fluence EIF(x,y). We numerically evaluate the EIF(x,y) from a given DMLC file by a coordinate transformation to the Target's Eye View (TEV). In the TEV coordinate system, the CTV itself is stationary, and the MLC is seen to execute a motion -z(t) that is superimposed on the DMLC motion. The resulting EIF(x,y) is
A method of calculating a lung clinical target volume DVH for IMRT with intrafractional motion
The motion of lung tumors from respiration has been reported in the literature to be as large as 1-2 cm. This motion requires an additional margin between the Clinical Target Volume (CTV) and the Planning Target Volume (PTV). In Intensity Modulated Radiotherapy (IMRT), while such a margin is necessary, the margin may not be sufficient to avoid unintended high and low dose regions to the interior on moving CTV. Gated treatment has been proposed to improve normal tissues sparing as well as to ensure accurate dose coverage of the tumor volume. The following questions have not been addressed in the literature: (a) what is the dose error to a target volume without a gated IMRT treatment? (b) What is an acceptable gating window for such a treatment. In this study, we address these questions by proposing a novel technique for calculating the three-dimensional (3-D) dose error that would result if a lung IMRT plan were delivered without a gated linac beam. The method is also generalized for gated treatment with an arbitrary triggering window. IMRT plans for three patients with lung tumors were studied. The treatment plans were generated with HELIOS for delivery with 6 MV on a CL2100 Varian linear accelerator with a 26 pair MLC. A CTV to PTV margin of 1 cm was used. An IMRT planning system searches for an optimized fluence map Φ(x,y) for each port, which is then converted into a dynamic MLC file (DMLC). The DMLC file contains information about MLC subfield shapes and the fractional Monitor Units (MUs) to be delivered for each subfield. With a lung tumor, a CTV that executes a quasiperiodic motion z(t) does not receive Φ(x,y), but rather an Effective Incident Fluence EIF(x,y). We numerically evaluate the EIF(x,y) from a given DMLC file by a coordinate transformation to the Target's Eye View (TEV). In the TEV coordinate system, the CTV itself is stationary, and the MLC is seen to execute a motion -z(t) that is superimposed on the DMLC motion. The resulting EIF(x,y) is input
Exact calculation of the overlap volume of spheres and mesh elements
Strobl, Severin; Formella, Arno; Pöschel, Thorsten
2016-04-01
An algorithm for the exact calculation of the overlap volume of a sphere and a tetrahedron, wedge, or hexahedron is described. The method can be used to determine the exact local solid fractions for a system of spherical, non-overlapping particles contained in a complex mesh, a question of significant relevance for the numerical solution of many fluid-solid interaction problems. While challenging due to the limited machine precision, a numerically robust version of the calculation maintaining high computational efficiency is devised. The method is evaluated with respect to the numerical precision and computational cost. It is shown that the exact calculation is only limited by the machine precision and can be applied to a wide range of size ratios, contrary to previously published methods. Eliminating this constraint enables the usage of meshes with higher resolution near the system boundaries for coupled CFD-DEM simulations. The numerical robustness is further illustrated by applying the method to highly deformed mesh elements. The full source code of the reference implementation is made available under an open-source license.
This report (vol. 8) presents graphs of supplemental neutron-induced cross sections in the Experimental Cross Section Information Library (ECSIL) as of July 4, 1976. It consists of interactions where more than one data set is needed to show cross-section behavior. In contrast, vol. 7 of this UCRL-50400 series consists primarily of interactions where a single data set contains enough points to show cross-section behavior. Vol. 7 contains total, elastic, capture, and fission cross sections (along with the parameters anti ν, α, and eta). Volume 8 contains all other reactions. Data are plotted with associated cross-section error bars (when given) and compared with the Evaluated Nuclear Data Library (ENDL) as of July 4, 1976. The plots are arranged in ascending order of atomic number (Z) and atomic weight (A). Part A contains the plots for Z = 1 to 35; Part B contains the plots for Z greater than 35
Highlights: • ΔG and Keq for NO2 dimerization and NH3 synthesis calculated via ab-initio methods. • Vis-á-vis experiments, W1 and CCSD(T) are accurate and G3B3 also does quite well. • CBS-APNO most accurate for NH3 reaction but shows limitations in modeling NO2. • Temperature dependence of ΔG and Keq is calculated for the NH3 reaction. • Good agreement of calculated Keq with experiments and the van’t Hoff approximation. -- Abstract: Standard quantum chemical methods are used for accurate calculation of thermochemical properties such as enthalpies of formation, entropies and Gibbs energies of formation. Equilibrium reactions are widely investigated and experimental measurements often lead to a range of reaction Gibbs energies and equilibrium constants. It is useful to calculate these equilibrium properties from quantum chemical methods in order to address the experimental differences. Furthermore, most standard calculation methods differ in accuracy and feasibility of the system size. Hence, a systematic comparison of equilibrium properties calculated with different numerical algorithms would provide a useful reference. We select two well-known gas phase equilibrium reactions with small molecules: covalent dimer formation of NO2 (2NO2 ⇌ N2O4) and the synthesis of NH3 (N2 + 3 H2 ⇌ 2NH3). We test four quantum chemical methods denoted by G3B3, CBS-APNO, W1 and CCSD(T) with aug-cc-pVXZ basis sets (X = 2, 3, and 4), to obtain thermochemical data for NO2, N2O4, and NH3. The calculated standard formation Gibbs energies ΔfG° are used to calculate standard reaction Gibbs energies ΔrG° and standard equilibrium constants Keq for the two reactions. Standard formation enthalpies ΔfH° are calculated in a more reliable way using high-level methods such as W1 and CCSD(T). Standard entropies S° for the molecules are calculated well within the range of experiments for all methods, however, the values of standard formation Gibbs energies ΔfG° show some
Slavinić, Petra; Cvetković, Marko
2016-01-01
The volume calculation of geological structures is one of the primary goals of interest when dealing with exploration or production of oil and gas in general. Most of those calculations are done using advanced software packages but still the mathematical workflow (equations) has to be used and understood for the initial volume calculation process. In this paper a comparison is given between bulk volume calculations of geological structures using trapezoidal and Simpson's rule and the ones obtained from cell-based models. Comparison in calculation is illustrated with four models; dome - 1/2 of ball/sphere, elongated anticline, stratigraphic trap due to lateral facies change and faulted anticline trap. Results show that Simpson's and trapezoidal rules give a very accurate volume calculation even with a few inputs(isopach areas - ordinates). A test of cell based model volume calculation precision against grid resolution is presented for various cases. For high accuracy, less the 1% of an error from coarsening, a cell area has to be 0.0008% of the reservoir area
Matching Excluded Volume Hadron Resonance Gas Models and Perturbative QCD to Lattice Calculations
Albright, M; Young, C
2014-01-01
We match three hadronic equations of state at low energy densities to a perturbatively computed equation of state of quarks and gluons at high energy densities. One of them includes all known hadrons treated as point particles, which approximates attractive interactions among hadrons. The other two include, in addition, repulsive interactions in the form of excluded volumes occupied by the hadrons. A switching function is employed to make the crossover transition from one phase to another without introducing a thermodynamic phase transition. A chi-square fit to accurate lattice calculations with temperature $100 < T < 1000$ MeV determines the parameters. These parameters quantify the behavior of the QCD running gauge coupling and the hard core radius of protons and neutrons, which turns out to be $0.62 \\pm 0.04$ fm. The most physically reasonable models include the excluded volume effect. Not only do they include the effects of attractive and repulsive interactions among hadrons, but they also achieve b...
Harbers, Jasper V; Huijbregts, Mark A J; Posthuma, Leo; Van de Meent, Dik
2006-03-01
Although many chemicals are in use, the environmental impacts of only a few have been established, usually on per-chemical basis. Uncertainty remains about the overall impact of chemicals. This paper estimates combined toxic pressure on coastal North Sea ecosystems from 343 high-production-volume chemicals used within the catchment of rivers Rhine, Meuse, and Scheldt. Multimedia fate modeling and species sensitivity distribution-based effects estimation are applied. Calculations start from production volumes and emission rates and use physicochemical substance properties and aquatic ecotoxicity data. Parameter uncertainty is addressed by Monte Carlo simulations. Results suggest that the procedure is technically feasible. Combined toxic pressure of all 343 chemicals in coastal North Seawater is 0.025 (2.5% of the species are exposed to concentration levels above EC50 values), with a wide confidence interval of nearly 0-1. This uncertainty appears to be largely due to uncertainties in interspecies variances of aquatic toxicities and, to a lesser extent, to uncertainties in emissions and degradation rates. Due to these uncertainties, the results support gross ranking of chemicals in categories: negligible and possibly relevant contributions only. With 95% confidence, 283 of the 343 chemicals (83%) contribute negligibly (less than 0.1%) to overall toxic pressure, and only 60 (17%) need further consideration. PMID:16568772
张敏革; 张吕鸿; 姜斌; 尹玉国; 李鑫钢
2008-01-01
Using the multiple reference frames(MRF)impeller method,the three-dimensional non-Newtonian flow field generated by a double helical ribbon(DHR)impeller has been simulated.The velocity field calculated by thc numerical simulation was similar to the previous studies and the power constant agreed well with the experi-mental data.Three computational fluid dynamic(CFD)methods,labeled Ⅰ,Ⅱ and Ⅲ,were used to compute the Metzner constant ks.The results showed that the calculated value from the slop method(method I)was consistent with the experimental data.Method Ⅱ.which took the maximal circumference-average shear rate around the impel-ler as the effective shear rate to compute ks,also showed good agreement with the experiment.However,both methods SUgcr from the complexity of calculation procedures.A new method(method III)was devised in this papcr to use the area.weighted average viscosity around the impeller as the effective viscosity for calculating ks.Method Ⅲ showed both good accuracy and ease of use.
Sasmal, Sudip; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav
2015-01-01
The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector method in the coupled cluster single- and double- excitation approximation with four component Dirac spinor. This is an important quantity to set the upper bound limit of the electron electric dipole moment. Further, we have calculated molecular dipole moment and parallel magnetic hyperfine structure constant (A$_\\|$) of $^{207}$Pb in PbF to test the accuracy of the wave function obtained in the Z-vector method. The outcome of our calculations clearly suggests that the core electrons have significant contribution to the "atom in compound (AIC)" properties.
Sasmal, Sudip; Pathak, Himadri; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav
2015-08-28
The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector method in the coupled cluster single- and double- excitation approximation with four component Dirac spinor. This is an important quantity to set the upper bound limit of the electron electric dipole moment. Further, we have calculated molecular dipole moment and parallel magnetic hyperfine structure constant (A‖) of (207)Pb in PbF to test the accuracy of the wavefunction obtained in the Z-vector method. The outcome of our calculations clearly suggests that the core electrons have significant contribution to the "atom in compound" properties. PMID:26328830
Rhodes, Charles Kirkham
2010-01-01
The fine-structure constant {\\alpha}, the dimensionless number that represents the strength of electromagnetic coupling in the limit of sufficiently low energy interactions, is the crucial fundamental physical parameter that governs a nearly limitless range of phenomena involving the interaction of radiation with materials. Ideally, the apparatus of physical theory should be competent to provide a calculational procedure that yields a quantitatively correct value for {\\alpha} and the physical basis for its computation. This study presents the first demonstration of an observationally anchored theoretical procedure that predicts a unique value for {\\alpha} that stands in full agreement with the best (~370 ppt) high-precision experimental determinations. In a directly connected cryptographic computation, the method that gives these results also yields the magnitude of the cosmological constant {\\Omega}{\\Lambda} in conformance with the observational data and the condition of perfect flatness ({\\Omega}{\\Lambda} +...
A method is presented for the calculation of association constants and the concentration of binding sites in a reaction of a ligand with a heterogeneous system of binding sites. The Scatchard plot for such a system is curvelinear and the method employs previously established relationships between the parameters of the limiting slopes to such a curve and the above mentioned association constants and concentrations of binding sites. The special case of a system with two different and non-interacting groups of binding sites was solved. The expressions thus obtained were used to characterize the reaction of a polypeptide neurotoxin with its specific binding sites in a membranal preparation from insect central nervous system. Moreover it is evident from these expressions that the widely accepted method to analyze such system, by an intuitive generalization of the method applicable to homogeneous systems, is erroneous and should be avoided. (author)
ZZ ORYX-E/38B, Group Constant Library from ENDF/B Fission Product Data for ORIGEN Calculation
1 - Nature of physical problem solved: Format: ORIGEN; Number of groups: 124 energy groups; Nuclides: H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Rb, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, I, Xe, Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po. Origin: ENDF/B-IV; Weighting spectrum: Maxwellian (1/E) fission spectrum with a one percent tolerance. ORYX-E increases the versatility of the program ORIGEN , the isotope generation and depletion code package by providing basic cross section and decay information for light element, fission-product, and actinide nuclides. This data library package results from data compiled for ORNL Chemical Technology Division's work with ORIGEN and from a 2-year effort of the cross section evaluation working group (CSEWG) fission product task force. 2 - Method of solution: The data is generated from ENDF/B-IV and is formatted for input to the ORIGEN code. Applications include calculations for waste projection, decay heat, nuclear safeguards, and fuel cycle economics. The data library is generated from the ENDF/B-IV fission product data. The capture cross section of all fission product nuclides for which capture cross section information is given (about 180 nuclides) were processed into 124 energy groups using MINX. Multigroup cross sections were generated at 0 degrees with infinite dilution and one broad thermal group. Fine group data was generated using a Maxwellian (1/E) fission spectrum with a one percent tolerance
Jing, Wei
2013-09-02
This work investigates the effects of ambient conditions on diesel spray combustion in an optically accessible, constant volume chamber using a single-nozzle fuel injector. The ambient O2 concentration was varied between five discrete values from 10% to 21% and three different ambient temperatures (800 K, 1000 K, and 1200 K). These conditions simulate different exhaust gas recirculation (EGR) levels and ambient temperatures in diesel engines. Both conventional diesel combustion and low temperature combustion (LTC) modes were observed under these conditions. A transient analysis and a quasi-steady state analysis are employed in this article. The transient analysis focuses on the flame development from beginning to the end, illustrating how the flame structure changes during this process; the quasi-steady state analysis focuses on the stable flame structure. The transient analysis was conducted using high-speed imaging of both OH* chemiluminescence and natural luminosity (NL). In addition, three different images were acquired using an ICCD camera, corresponding to OH* chemiluminescence, narrow-band flame emission at 430 nm (Band A) and at 470 nm (Band B), and were used to investigate the quasi-steady state combustion process. From the transient analysis, it was found that the NL signal becomes stronger and confined to narrow regions when the temperature and O2 concentration increase during the development of flame. The OH* intensity is much lower for the 10% ambient O2 and 800 K conditions compared to the higher temperatures and O2 levels. This implies the occurrence of LTC under these conditions. Results from the quasi-steady combustion stage indicate that high-temperature reactions effectively oxidize the soot in the downstream locations where only OH* signal is observed. In addition, an area was calculated for each spectral region, and results show that the area of Band A and Band B emissions in these images is larger than the area of OH* emissions at the lower O2
Xie, Hongzhan; Song, Lanbo; Xie, Yizhi; Pi, Dong; Shao, Chunyu; Lin, Qizhao
2015-01-01
The objective of this study was to investigate the macroscopic spray characteristics of different 0%–100% blends of biodiesel derived from drainage oil and diesel (BD0, BD20, BD50, BD80, BD100), such as spray tip penetration, average tip velocity at penetration, spray angle, average spray angle, spray evolution process, spray area and spray volume under different injection pressures (60, 70, 80, 90, 100 MPa) and ambient pressures (0.1, 0.3, 0.5, 0.7, 0.9 MPa) using a common rail system equipp...
Hongzhan Xie; Lanbo Song; Yizhi Xie; Dong Pi; Chunyu Shao; Qizhao Lin
2015-01-01
The objective of this study was to investigate the macroscopic spray characteristics of different 0%â€“100% blends of biodiesel derived from drainage oil and diesel (BD0, BD20, BD50, BD80, BD100), such as spray tip penetration, average tip velocity at penetration, spray angle, average spray angle, spray evolution process, spray area and spray volume under different injection pressures (60, 70, 80, 90, 100 MPa) and ambient pressures (0.1, 0.3, 0.5, 0.7, 0.9 MPa) using a common rail system equi...
Min, Stephen K; Samaranayake, Chaminda P; Sastry, Sudhir K
2011-05-26
Direct measurements of reaction volume, so far, have been limited to atmospheric pressure. This study describes a method for in situ reaction volume measurements under pressure using a variable volume piezometer. Reaction volumes for protonic ionization of weak acid buffering agents (MES, citric acid, sulfanilic acid, and phosphoric acid) were measured in situ under pressure up to 400 MPa at 25 °C. The methodology involved initial separation of buffering agents within the piezometer using gelatin capsules. Under pressure, the volume of the reactants was measured at 25 °C, and the contents were heated to 40 °C to dissolve the gelatin and allow the reaction to occur, and cooled to 25 °C, where the volume of products was measured. Reaction volumes were used to calculate pH of the buffer solutions as a function of pressure. The results show that the measured reaction volumes as well as the calculated pH values generally quite agree with their respective theoretically predicted values up to 100 MPa. The results of this study highlight the need for a comprehensive theory to describe the pressure behavior of ionization reactions in realistic systems especially at higher pressures. PMID:21542618
Liu Yu-Fang; Sun Jin-Feng; Ma Heng; Zhu Zun-Lue
2007-01-01
The accurate dissociation energy and harmonic frequency for the highly excited 21 Πu state of dimer 7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space.The calculated results are in excellent agreement with experimental measurements.The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4ao to 37.0ao.And the conclusion is gained that the basis set 6-311++G(d,p) is a most suitable one.The calculated spectroscopic constants De,Re,ωe,ωeχe,αe and Be at 6-311++G(d,p) are 0.9670 eV,0.3125 nm,238.6 cm-1,1.3705cm-1,0.0039 cm-1 and 0.4921 cm-1.respectively.The vibrational levels are calculated by solving the radial Schr(o)dinger equation of nuclear motion.A total of 53 vibrational levels are found and reported for the first time.The classical turning points have been computed.Comparing with the measurements,in which only the first nine vibrational levels have been obtained so far,the present calculations are very encouraging.A careful comparison of the present results of the parameters De and ωe with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results,thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.
Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)
2015-12-28
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states
Greives, Nicholas; Zhou, Huan-Xiang
2012-10-01
A method developed by Northrup et al. [J. Chem. Phys. 80, 1517 (1984)], 10.1063/1.446900 for calculating protein-ligand binding rate constants (ka) from Brownian dynamics (BD) simulations has been widely used for rigid molecules. Application to flexible molecules is limited by the formidable computational cost to treat conformational fluctuations during the long BD simulations necessary for ka calculation. Here, we propose a new method called BDflex for ka calculation that circumvents this problem. The basic idea is to separate the whole space into an outer region and an inner region, and formulate ka as the product of kE and bar η _d, which are obtained by separately solving exterior and interior problems. kE is the diffusion-controlled rate constant for the ligand in the outer region to reach the dividing surface between the outer and inner regions; in this exterior problem conformational fluctuations can be neglected. bar η _d is the probability that the ligand, starting from the dividing surface, will react at the binding site rather than escape to infinity. The crucial step in reducing the determination of bar η _d to a problem confined to the inner region is a radiation boundary condition imposed on the dividing surface; the reactivity on this boundary is proportional to kE. By confining the ligand to the inner region and imposing the radiation boundary condition, we avoid multiple-crossing of the dividing surface before reaction at the binding site and hence dramatically cut down the total simulation time, making the treatment of conformational fluctuations affordable. BDflex is expected to have wide applications in problems where conformational fluctuations of the molecules are crucial for productive ligand binding, such as in cases where transient widening of a bottleneck allows the ligand to access the binding pocket, or the binding site is properly formed only after ligand entrance induces the closure of a lid.
Gomez-Tenedor Alonso, S.; Rincon Perez, M.; Penedo Cobos, J. M.; Garcia Castejon, M. A.
2011-07-01
The discrepancies in the calculation of the same volume between different planning systems impact on dose-volume histograms and therefore clinical assessment of dosimetry for patients. The transfer, by a local network, tomographic study (CT) and contours of critical organs of patients, between our two planning systems allows us to evaluate the calculation of identical volumes.
Rusakova, Irina L; Rusakov, Yury Yu; Krivdin, Leonid B
2016-06-01
This work reports on the comprehensive calculation of the NMR one-bond spin-spin coupling constants (SSCCs) involving carbon and tellurium, (1) J((125) Te,(13) C), in four representative compounds: Te(CH3 )2 , Te(CF3 )2 , Te(CCH)2 , and tellurophene. A high-level computational treatment of (1) J((125) Te,(13) C) included calculations at the SOPPA level taking into account relativistic effects evaluated at the 4-component RPA and DFT levels of theory, vibrational corrections, and solvent effects. The consistency of different computational approaches including the level of theory of the geometry optimization of tellurium-containing compounds, basis sets, and methods used for obtainig spin-spin coupling values have also been discussed in view of reproducing the experimental values of the tellurium-carbon SSCCs. Relativistic corrections were found to play a major role in the calculation of (1) J((125) Te,(13) C) reaching as much as almost 50% of the total value of (1) J((125) Te,(13) C) while relativistic geometrical effects are of minor importance. The vibrational and solvent corrections account for accordingly about 3-6% and 0-4% of the total value. It is shown that taking into account relativistic corrections, vibrational corrections and solvent effects at the DFT level essentially improves the agreement of the non-relativistic theoretical SOPPA results with experiment. © 2016 Wiley Periodicals, Inc. PMID:26931355
Volume four contains calculations for: Borrow areas--site evaluation; temporary facilities--material quantities; embankment quantities--excavation and cover materials; Burro Canyon site excavation quantities--rippable and unrippable materials; site restoration--earthwork quantities and seeding; and bid schedule quantities and material balance
NONE
1995-09-01
Volume two contains calculations for: embankment design--slope stability analysis; embankment design--excavation stability; embankment design--settlement and cover cracking analysis; radon barrier design--statistical analysis of ra-226 concentrations for North Continent and Union Carbide sites; radon barrier design--RAECOM input data; radon barrier design--design thickness; and cover design--frost penetration depth.
Volume two contains calculations for: embankment design--slope stability analysis; embankment design--excavation stability; embankment design--settlement and cover cracking analysis; radon barrier design--statistical analysis of ra-226 concentrations for North Continent and Union Carbide sites; radon barrier design--RAECOM input data; radon barrier design--design thickness; and cover design--frost penetration depth
Yoshizaki, T.; Imanishi, H.; Nishida, K.; Yamashita, H.; Hiroyasu, H.; Kaneda, K. [Hiroshima University, Hiroshima (Japan)
1997-10-01
Three dimensional visualization technique based on volume rendering method has been developed in order to translate calculated results of diesel combustion simulation into realistically spray and flame images. This paper presents an overview of diesel combustion model which has been developed at Hiroshima University, a description of the three dimensional visualization technique, and some examples of spray and flame image generated by this visualization technique. 8 refs., 8 figs., 1 tab.
40 CFR 80.1107 - How is the Renewable Volume Obligation calculated?
2010-07-01
..., or the transmix blended into gasoline by a transmix blender, under 40 CFR 80.84. ... gasoline volume for a refiner, blender, or importer for a given year, GVi, specified in paragraph (a) of... the RFS program under § 80.1143. (6) For blenders, the volume of finished gasoline, RBOB, or CBOB...
Papp, P., E-mail: papp@fmph.uniba.sk [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, 84248 Bratislava (Slovakia); Matejčík, Š. [Department of Experimental Physics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, 84248 Bratislava (Slovakia); Mach, P.; Urban, J. [Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, 84248 Bratislava (Slovakia); Paidarová, I. [J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, CZ-182 23 Praha 8 (Czech Republic); Horáček, J., E-mail: horacek@mbox.troja.mff.cuni.cz [Charles University, Faculty of Mathematics and Physics, V Holešovičkách 2, CZ-180 00 Praha 8 (Czech Republic)
2013-06-03
Highlights: • The anions are stabilized by additional charges on the nuclei. • The energy dependence of anions and neutrals on nuclear charges are calculated by ab initio methods. • Resonance energies and widths are obtained from the energy data by analytical continuation with Padé approximation. • The resonance energies and widths of amino acids are compared with Nestmann–Peyerimhoff’s method and with experiment. • The resonance energies and (widths) of formic acid monomer and dimer are 2.09 (0.33) eV and 1.7 (0.13) eV, respectively. - Abstract: The method of analytic continuation in the coupling constant (ACCC) in combination with use of the statistical Padé approximation is applied to the determination of resonance energy and width of some amino acids and formic acid dimer. Standard quantum chemistry codes provide accurate data which can be used for analytic continuation in the coupling constant to obtain the resonance energy and width of organic molecules with a good accuracy. The obtained results are compared with the existing experimental ones.
Dossett, Jason; Ishak, M.; Rindler, W.; Moldenhauer, J.; Allison, C.
2008-05-01
Recently, Rindler and Ishak (2007) made a breakthrough in the field of gravitational lensing showing that a cosmological constant, Λ, will indeed contribute to the bending angle of light by a concentric mass, in fact, by decreasing it. Then Ishak et al. (2007) showed that the effect can be applied to observations of Einstein radii around clusters of galaxies. We present here various higher-order calculations and results for the bending angle and the Lambda contribution. Surprisingly, we find that the Lambda term is the next largest term after the Einstein first-order term for many cluster lens systems. For those lens systems, the Lambda contribution is larger than the second-order term and may be the next targeted term by future high precision experiments.
Wang, Wenji; Zhao, Yi
2012-12-01
Thermal rate constants for the title reaction are calculated by using the quantum instanton approximation within the full dimensional Cartesian coordinates. The results reveal that the quantum effect is remarkable for the reaction at both low and high temperatures, and the obtained rates are in good agreement with experimental measurements at high temperatures. Compared to the harmonic approximation, the torsional anharmonic effect of the internal rotation has a little influence on the rates at low temperatures, however, it enhances the rate by about 20% at 1000 K. In addition, the free energy barriers for the isotopic reactions and the temperature dependence of kinetic isotope effects are also investigated. Generally speaking, for the title reaction, the replacement of OH with OD will reduce the free energy barrier, while substituting D for H (connected to C) will increase the free energy barrier.
Balankina, E. S.
2016-06-01
Analytical dependences of a volume's properties on the differences between the geometric structures of initial monosystems are obtained for binary systems simulated by a grain medium. The effect of microstructural parameter k (the ratio of volumes of molecules of mixed components) on the concentration behavior of the relative excess molar volume of different types of real binary solutions is analyzed. It is established that the contribution due to differences between the volumes of molecules and coefficients of the packing density of mixed components is ~80-100% for mutual solutions of n-alkanes and ~55-80% of the experimental value of the relative excess molar volume for water solutions of n-alcohols.
Lei, Xuanwei; Huang, Jihua; Chen, Shuhai; Zhao, Xingke
2016-06-01
The principle of the lever rule on the dilatation curve and its application to the corresponding differential dilatation curve were introduced in a nonoverlapped two-phase continuous cooling process. The lever rule was further expanded in the case of an overlapped two-phase process. The application of the expanded lever rule was based on the approximate symmetry treatment on the differential dilatation curve, which shows reasonably both on the theoretical calculation and in the experimental results. High-strength low-alloy steels were thermal simulated with Gleeble 3500. The transformed phase volume fractions in different cooling processes were calculated by the expanded lever rule and metallography analysis. The results showed the expanded lever rule could calculate reliable phase volume fractions as metallography analysis.
Postoperative lung volume calculated by chest computed tomography in patients with esophageal cancer
It has been reported that, due to the severe surgical stress of thoracotomy, respiratory function after esophagectomy under thoracotomy worsened as late as a month after surgery. To investigate the mechanism of the reduction of the respiratory function, we utilized chest CT to analyze separately the changes in the lung volume of the thoracotomized side and the other side. Here, we reported the results of our comparative study of lung volume and respiratory function, which was performed by spirogram before esophagectomy and 6 months afterwards. We selected twenty-three patients who had undergone esophagectomy under right thoracotomy. Fourteen of the selectees received standard thoracotomy, while the other nine had the anterior serratus muscle and the latissimus dorsi muscle preserved. Total lung volume was found to have decreased from a preoperative value of 4077±674 ml (mean±SD) to a postoperative value of 3964±774 ml, and right-lung volume significantly decreased from 2229±397 to 2023±397 ml, while left-lung volume tended to increase. While right-lung volume in standard thoracotomy displayed a significant decrease from 2264±334 to 1949±424 ml, that in muscle-preserving thoracotomy showed almost no change. Spirogram revealed that vital capacity had decreased from 3574±601 to 2666±576 ml, and forced expiratory volume in the first second showed a significant decrease from 2680±500 to 2249±485 ml. Comparing the decreasing rate, the correlation coefficients between right-lung volume and % VC was 0.58. These results suggested that a change of lung volume in the thoracotomized side could play a role in the post-operative decrease of vital capacity and that muscle-preserving thoracotomy might induce less surgical stress than standard thoracotomy. (author)
Postoperative lung volume calculated by chest computed tomography in patients with esophageal cancer
Maruyama, Kiyotomi; Kitamura, Michihiko; Izumi, Keiichi; Suzuki, Hiroyuki; Minamiya, Yoshihiro; Saito, Reijiro; Ogawa, Junichi [Akita Univ. (Japan). School of Medicine
1999-05-01
It has been reported that, due to the severe surgical stress of thoracotomy, respiratory function after esophagectomy under thoracotomy worsened as late as a month after surgery. To investigate the mechanism of the reduction of the respiratory function, we utilized chest CT to analyze separately the changes in the lung volume of the thoracotomized side and the other side. Here, we reported the results of our comparative study of lung volume and respiratory function, which was performed by spirogram before esophagectomy and 6 months afterwards. We selected twenty-three patients who had undergone esophagectomy under right thoracotomy. Fourteen of the selectees received standard thoracotomy, while the other nine had the anterior serratus muscle and the latissimus dorsi muscle preserved. Total lung volume was found to have decreased from a preoperative value of 4077{+-}674 ml (mean{+-}SD) to a postoperative value of 3964{+-}774 ml, and right-lung volume significantly decreased from 2229{+-}397 to 2023{+-}397 ml, while left-lung volume tended to increase. While right-lung volume in standard thoracotomy displayed a significant decrease from 2264{+-}334 to 1949{+-}424 ml, that in muscle-preserving thoracotomy showed almost no change. Spirogram revealed that vital capacity had decreased from 3574{+-}601 to 2666{+-}576 ml, and forced expiratory volume in the first second showed a significant decrease from 2680{+-}500 to 2249{+-}485 ml. Comparing the decreasing rate, the correlation coefficients between right-lung volume and % VC was 0.58. These results suggested that a change of lung volume in the thoracotomized side could play a role in the post-operative decrease of vital capacity and that muscle-preserving thoracotomy might induce less surgical stress than standard thoracotomy. (author)
Volume three contains calculations for: site hydrology--rainfall intensity, duration, and frequency relations; site hydrology-- probable maximum precipitation; erosion protection--rock quality evaluation; erosion protection--embankment top and side slope; erosion protection--embankment toe apron; erosion protection-- gradations and layer thicknesses; Union Carbide site--temporary drainage ditch design; Union Carbide site--retention basin sediment volume; Union Carbide site--retention basin sizing; Burro Canyon site temporary drainage--temporary drainage facilities; and Union Carbide site temporary drainage--water balance
Guez F.
2006-11-01
Full Text Available La recherche des conditions optimales d'exploitation d'un gisement fissuré repose sur une bonne description de la fissuration. En conséquence il est nécessaire de définir les dimensions et volumes des blocs matriciels en chaque point d'une structure. Or la géométrie du milieu (juxtaposition et formes des blocs est généralement trop complexe pour se prêter au calcul. Aussi, dans une précédente communication, avons-nous dû tourner cette difficulté par un raisonnement sur des moyennes (pendages, azimuts, espacement des fissures qui nous a conduits à un ordre de grandeur des volumes. Cependant un volume moyen ne peut pas rendre compte d'une loi de répartition des volumes des blocs. Or c'est cette répartition qui conditionne le choix d'une ou plusieurs méthodes successives de récupération. Aussi présentons-nous ici une méthode originale de calcul statistique de la loi de distribution des volumes des blocs matriciels, applicable en tout point d'un gisement. La part de gisement concernée par les blocs de volume donné en est déduite. La connaissance générale du phénomène de la fracturation sert de base au modèle. Les observations de subsurface sur la fracturation du gisement en fournissent les données (histogramme d'orientation et d'espacement des fissures.Une application au gisement d'Eschau (Alsace, France est rapportée ici pour illustrer la méthode. The search for optimum production conditions for a fissured reservoir depends on having a good description of the fissure pattern. Hence the sizes and volumes of the matrix blocks must be defined at all points in a structure. However, the geometry of the medium (juxtaposition and shapes of blocks in usually too complex for such computation. This is why, in a previous paper, we got around this problem by reasoning on the bases of averages (clips, azimuths, fissure spacing, and thot led us to an order of magnitude of the volumes. Yet a mean volume cannot be used to explain
Fu, Yuwei; Rong, Mingzhe; Yang, Kang; Yang, Aijun; Wang, Xiaohua; Gao, Qingqing; Liu, Dingxin; Murphy, Anthony B.
2016-04-01
SF6 is widely used in electrical equipment as an insulating gas. In the presence of an electric arc, partial discharge (PD) or spark, SF6 dissociation products (such as SF2, SF3 and SF4) react with the unavoidable gas impurities (such as water vapor and oxygen), electrodes and surrounding solid insulation materials, forming several toxic and corrosive byproducts. The main stable decomposition products are SO2F, SO2F2 and SOF2, which have been confirmed experimentally to have a direct relationship with discharge faults, and are thus expected to be useful in the fault diagnosis of power equipment. Various studies have been performed of the main SF6 decomposition species and their concentrations under different types of faults. However, most of the experiments focused on the qualitative analysis of the relationship between the stable products and discharge faults. Although some theoretical research on the formation of main SF6 derivatives have been carried out using chemical kinetics models, the basic data (chemical reactions and their rate constants) adopted in the model are inaccurate and incomplete. The complex chemical reactions of SF6 with the impurities are ignored in most cases. The rate constants of some reactions obtained at ambient temperature or in a narrow temperature range are adopted in the models over a far greater range, for example up to 12 000 K, due to the difficulty in the experimental measurement and theoretical estimation of rate coefficients, particularly at high temperatures. Therefore, improved theoretical models require not only the consideration of additional SF6 decomposition reactions in the presence of impurities but also on improved values of rate constants. This paper is devoted to determining the rate constants of the chemical reactions relating to the main byproducts of SF6 decomposition in SF6 gas-insulated power equipment: SO2F, SOF2 and SO2F2. Quantum chemistry calculations with density functional theory, conventional
Project W-320, 241-C-106 sluicing: Piping calculations. Volume 8
This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable. The objective of this calculation is to perform the hydraulic analysis on the slurry line and the supernate line for W-320. This calculation will use the As-Built conditions of the slurry line and the supernate line. Booster Pump Curves vs System Curves shall be generated for the supernate system and the slurry system
The cosmological constant and black-hole thermodynamic potentials
Dolan, Brian P.
2011-01-01
Abstract The thermodynamics of black holes in various dimensions are described in the presence of a negative cosmological constant which is treated as a thermodynamic variable, interpreted as a pressure in the equation of state. The black hole mass is then identified with the enthalpy, rather than the internal energy, and heat capacities are calculated at constant pressure not at constant volume. The Euclidean action is associated with a bridge equation for the Gibbs free energy and not th...
S. C. Choi; D. I. Jung; C. H. Won; J. M. Rim
2006-01-01
The authors discovered large differences in the characteristics of overflows by the calculation of 1) intercepting volume of overflows for sewer systems using SWMM model which takes into consideration the runoff and pollutants from rainfalls and 2) the intercepted volume in the total flow at an investigation site. The intercepting rate at the investigation point of CSOs showed higher values than the SSDs. Based on the modeling of the receiving water quality after calculating the intercepting amount of overflows by considering the characteristics of outflows for a proper management of the overflow of sewer systems with rainfalls, it is clear that the BOD decreased by 82.9%-94.0% for the discharge after intercepting a specific amount of flows compared to the discharge from unprocessed overflows.
Project W-320, 241-C-106 sluicing HVAC calculations, Volume 4
Bailey, J.W.
1998-07-30
This supporting document has been prepared to make the FDNW calculations for Project W-320, readily retrievable. The report contains the following design calculations: Cooling load in pump pit 241-AY-102; Pressure relief seal loop design; Process building piping stress analysis; Exhaust skid maximum allowable leakage criteria; and Recirculation heat, N509 duct requirements.
Project W-320, 241-C-106 sluicing HVAC calculations, Volume 4
This supporting document has been prepared to make the FDNW calculations for Project W-320, readily retrievable. The report contains the following design calculations: Cooling load in pump pit 241-AY-102; Pressure relief seal loop design; Process building piping stress analysis; Exhaust skid maximum allowable leakage criteria; and Recirculation heat, N509 duct requirements
The objective of this study is to investigate the changes observed in the absorbed doses in mammary gland tissue when irradiated with a equipment of high dose rate known as Mammosite and introducing material resources contrary to the tissue that constitutes the mammary gland. The modeling study is performed with the code MCNPX, 2005 version, the equipment and the mammary gland and calculating the absorbed doses in tissue when introduced small volumes of air or calcium in the system. (Author)
Volume fraction calculation in multiphase system such as oil-water-gas using neutron
Multi-phase flows are common in diverse industrial sectors and the attainment of the volume fraction of each element that composes the flow system presents difficulties for the engineering process, therefore, to determine them is very important. In this work is presented methodology for determination of volume fractions in annular three-phase flow systems, such as oil-water-gas, based on the use of nuclear techniques and artificial intelligence. Using the principle of the fast-neutron transmission/scattering, come from an isotopic 241Am-Be source, and two point detectors, is gotten measured that they are influenced by the variations of the volume fractions of each phase present in the flow. An artificial neural network is trained to correlate such measures with the respective volume fractions. In order to get the data for training of the artificial neural network without necessity to carry through experiments, MCNP-X code is used, that simulates computational of the neutrons transport. The methodology is sufficiently advantageous, therefore, allows to develop a measurement system capable to determine the fractions of the phases (oil-water-gas), with proper requirements of each petroliferous installation and with national technology contributing, possibly, with reduction of costs and increase of productivity. (author)
Project W-320, 241-C-106 sluicing HVAC calculations, Volume 1
Bailey, J.W.
1998-08-07
This supporting document has been prepared to make the FDNW calculations for Project W-320, readily retrievable. The report contains the following calculations: Exhaust airflow sizing for Tank 241-C-106; Equipment sizing and selection recirculation fan; Sizing high efficiency mist eliminator; Sizing electric heating coil; Equipment sizing and selection of recirculation condenser; Chiller skid system sizing and selection; High efficiency metal filter shielding input and flushing frequency; and Exhaust skid stack sizing and fan sizing.
Project W-320, 241-C-106 sluicing HVAC calculations, Volume 1
This supporting document has been prepared to make the FDNW calculations for Project W-320, readily retrievable. The report contains the following calculations: Exhaust airflow sizing for Tank 241-C-106; Equipment sizing and selection recirculation fan; Sizing high efficiency mist eliminator; Sizing electric heating coil; Equipment sizing and selection of recirculation condenser; Chiller skid system sizing and selection; High efficiency metal filter shielding input and flushing frequency; and Exhaust skid stack sizing and fan sizing
Project W-320, 241-C-106 sluicing: Piping calculations. Volume 4
This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable. The objective of this calculation is to perform the structural analysis of the Pipe Supports designed for Slurry and Supernate transfer pipe lines in order to meet the requirements of applicable ASME codes. The pipe support design loads are obtained from the piping stress calculations W320-27-I-4 and W320-27-I-5. These loads are the total summation of the gravity, pressure, thermal and seismic loads. Since standard typical designs are used for each type of pipe support such as Y-Stop, Guide and Anchors, each type of support is evaluated for the maximum loads to which this type of supports are subjected. These loads are obtained from the AutoPipe analysis and used to check the structural adequacy of these supports
Project W-320, 241-C-106 sluicing: Piping calculations. Volume 4
Bailey, J.W.
1998-07-24
This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable. The objective of this calculation is to perform the structural analysis of the Pipe Supports designed for Slurry and Supernate transfer pipe lines in order to meet the requirements of applicable ASME codes. The pipe support design loads are obtained from the piping stress calculations W320-27-I-4 and W320-27-I-5. These loads are the total summation of the gravity, pressure, thermal and seismic loads. Since standard typical designs are used for each type of pipe support such as Y-Stop, Guide and Anchors, each type of support is evaluated for the maximum loads to which this type of supports are subjected. These loads are obtained from the AutoPipe analysis and used to check the structural adequacy of these supports.
Project W-320, 241-C-106 sluicing piping calculations, Volume 7
The object of this report is to calculate the hydraulic forces imposed at the sluicer nozzle. This is required by Project W-320 waste retrieval for tank 241-C-106. The method of analysis used is Bernoulli's momentum equation for stead flow