Single-phase dual-energy CT urography in the evaluation of haematuria

International Nuclear Information System (INIS)

Ascenti, G.; Mileto, A.; Gaeta, M.; Blandino, A.; Mazziotti, S.; Scribano, E.

2013-01-01

Aim: To assess the value of a single-phase dual-energy computed tomography (DECT) urography protocol with synchronous nephrographic–excretory phase enhancement and to calculate the potential dose reduction by omitting the unenhanced scan. Materials and methods: Eighty-four patients referred for haematuria underwent CT urography using a protocol that included single-energy unenhanced and dual-energy contrast-enhanced with synchronous nephrographic–excretory phase scans. DECT-based images [virtual unenhanced (VUE), weighted average, and colour-coded iodine overlay] were reconstructed. Opacification degree by contrast media of the upper urinary tract, and image quality of virtual unenhanced images were independently evaluated using a four-point scale. The diagnostic accuracy in detecting urothelial tumours on DECT-based images was determined. The dose of a theoretical dual-phase single-energy protocol was obtained by multiplying the effective dose of the unenhanced single-energy acquisition by two. Radiation dose saving by omitting the unenhanced scan was calculated. Results: The degree of opacification was scored as optimal or good in 86.9% of cases (k = 0.72); VUE image quality was excellent or good in 83.3% of cases (k = 0.82). Sensitivity, specificity, positive predictive value, and negative predictive value for urothelial tumours detection were 85.7, 98.6, 92.3, and 97.1%. Omission of the unenhanced scan led to a mean dose reduction of 42.7 ± 5%. Conclusion: Single-phase DECT urography with synchronous nephrographic–excretory phase enhancement represents an accurate “all-in-one’’ approach with a radiation dose saving up to 45% compared with a standard dual-phase protocol.

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.

Science.gov (United States)

Sodt, Alexander J; Mei, Ye; König, Gerhard; Tao, Peng; Steele, Ryan P; Brooks, Bernard R; Shao, Yihan

2015-03-05

In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan step extrapolation of the self-consistent field (SCF) energy; whereas the other scheme, termed MESS-H, employs a Newton-Raphson correction using an approximate inverse electronic Hessian of the QM region (which is constructed only once). Both schemes are extremely efficient, because the expensive Fock updates and SCF iterations in standard QM/MM calculations are completely avoided at each configuration. They produce reasonably accurate QM/MM polarization energies: MESS-E can predict the polarization energy within 0.25 kcal/mol in terms of the mean signed error for two of our test cases, solvated methanol and solvated β-alanine, using the M06-2X or ωB97X-D functionals; MESS-H can reproduce the polarization energy within 0.2 kcal/mol for these two cases and for the oxyluciferin-luciferase complex, if the approximate inverse electronic Hessians are constructed with sufficient accuracy.

Improved forced impulse method calculations of single and double ionization of helium by collision with high-energy protons and antiprotons

International Nuclear Information System (INIS)

Ford, A.L.; Reading, J.F.

1994-01-01

Our previous forced impulse method calculations of single and double ionization of helium by protons and antiprotons have been improved by including d orbitals in the target centre basis. The calculations are in good agreement with experimental measurements of the ratio R of double to single ionization, without the 1.35 scaling factor we applied to our previous results. We also compare the separate single and double ionization cross sections to experiment and find good agreement. Experimental cross sections differential in projectile scattering angle at large angle (greater than 2.5 mrad) are compared to our impact parameter dependent ionization probabilities at small impact parameter, for the double to single ratio. The agreement is good, except at the lowest energy we have considered, 0.3 eV. (Author)

Single-phase dual-energy CT urography in the evaluation of haematuria.

Science.gov (United States)

Ascenti, G; Mileto, A; Gaeta, M; Blandino, A; Mazziotti, S; Scribano, E

2013-02-01

To assess the value of a single-phase dual-energy computed tomography (DECT) urography protocol with synchronous nephrographic-excretory phase enhancement and to calculate the potential dose reduction by omitting the unenhanced scan. Eighty-four patients referred for haematuria underwent CT urography using a protocol that included single-energy unenhanced and dual-energy contrast-enhanced with synchronous nephrographic-excretory phase scans. DECT-based images [virtual unenhanced (VUE), weighted average, and colour-coded iodine overlay] were reconstructed. Opacification degree by contrast media of the upper urinary tract, and image quality of virtual unenhanced images were independently evaluated using a four-point scale. The diagnostic accuracy in detecting urothelial tumours on DECT-based images was determined. The dose of a theoretical dual-phase single-energy protocol was obtained by multiplying the effective dose of the unenhanced single-energy acquisition by two. Radiation dose saving by omitting the unenhanced scan was calculated. The degree of opacification was scored as optimal or good in 86.9% of cases (k = 0.72); VUE image quality was excellent or good in 83.3% of cases (k = 0.82). Sensitivity, specificity, positive predictive value, and negative predictive value for urothelial tumours detection were 85.7, 98.6, 92.3, and 97.1%. Omission of the unenhanced scan led to a mean dose reduction of 42.7 ± 5%. Single-phase DECT urography with synchronous nephrographic-excretory phase enhancement represents an accurate "all-in-one'' approach with a radiation dose saving up to 45% compared with a standard dual-phase protocol. Copyright © 2012 The Royal College of Radiologists. All rights reserved.

Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations.

Science.gov (United States)

Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro

2018-01-01

Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated simulation snapshots the difficulties related to free energy calculation are ultimately related to the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.

Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations

Directory of Open Access Journals (Sweden)

Federico Fogolari

2018-02-01

Full Text Available Free energy is the key quantity to describe the thermodynamics of biological systems. In this perspective we consider the calculation of free energy, enthalpy and entropy from end-point molecular dynamics simulations. Since the enthalpy may be calculated as the ensemble average over equilibrated simulation snapshots the difficulties related to free energy calculation are ultimately related to the calculation of the entropy of the system and in particular of the solvent entropy. In the last two decades implicit solvent models have been used to circumvent the problem and to take into account solvent entropy implicitly in the solvation terms. More recently outstanding advancement in both implicit solvent models and in entropy calculations are making the goal of free energy estimation from end-point simulations more feasible than ever before. We review briefly the basic theory and discuss the advancements in light of practical applications.

Probing Critical Point Energies of Transition Metal Dichalcogenides: Surprising Indirect Gap of Single Layer WSe 2

KAUST Repository

Zhang, Chendong; Chen, Yuxuan; Johnson, Amber; Li, Ming-yang; Li, Lain-Jong; Mende, Patrick C.; Feenstra, Randall M.; Shih, Chih Kang

2015-01-01

By using a comprehensive form of scanning tunneling spectroscopy, we have revealed detailed quasi-particle electronic structures in transition metal dichalcogenides, including the quasi-particle gaps, critical point energy locations, and their origins in the Brillouin zones. We show that single layer WSe surprisingly has an indirect quasi-particle gap with the conduction band minimum located at the Q-point (instead of K), albeit the two states are nearly degenerate. We have further observed rich quasi-particle electronic structures of transition metal dichalcogenides as a function of atomic structures and spin-orbit couplings. Such a local probe for detailed electronic structures in conduction and valence bands will be ideal to investigate how electronic structures of transition metal dichalcogenides are influenced by variations of local environment.

Probing Critical Point Energies of Transition Metal Dichalcogenides: Surprising Indirect Gap of Single Layer WSe 2

KAUST Repository

Zhang, Chendong

2015-09-21

By using a comprehensive form of scanning tunneling spectroscopy, we have revealed detailed quasi-particle electronic structures in transition metal dichalcogenides, including the quasi-particle gaps, critical point energy locations, and their origins in the Brillouin zones. We show that single layer WSe surprisingly has an indirect quasi-particle gap with the conduction band minimum located at the Q-point (instead of K), albeit the two states are nearly degenerate. We have further observed rich quasi-particle electronic structures of transition metal dichalcogenides as a function of atomic structures and spin-orbit couplings. Such a local probe for detailed electronic structures in conduction and valence bands will be ideal to investigate how electronic structures of transition metal dichalcogenides are influenced by variations of local environment.

Automated calculation of point A coordinates for CT-based high-dose-rate brachytherapy of cervical cancer

Directory of Open Access Journals (Sweden)

Hyejoo Kang

2017-07-01

Full Text Available Purpose: The goal is to develop a stand-alone application, which automatically and consistently computes the coordinates of the dose calculation point recommended by the American Brachytherapy Society (i.e., point A based solely on the implanted applicator geometry for cervical cancer brachytherapy. Material and methods: The application calculates point A coordinates from the source dwell geometries in the computed tomography (CT scans, and outputs the 3D coordinates in the left and right directions. The algorithm was tested on 34 CT scans of 7 patients treated with high-dose-rate (HDR brachytherapy using tandem and ovoid applicators. A single experienced user retrospectively and manually inserted point A into each CT scan, whose coordinates were used as the “gold standard” for all comparisons. The gold standard was subtracted from the automatically calculated points, a second manual placement by the same experienced user, and the clinically used point coordinates inserted by multiple planners. Coordinate differences and corresponding variances were compared using nonparametric tests. Results: Automatically calculated, manually placed, and clinically used points agree with the gold standard to < 1 mm, 1 mm, 2 mm, respectively. When compared to the gold standard, the average and standard deviation of the 3D coordinate differences were 0.35 ± 0.14 mm from automatically calculated points, 0.38 ± 0.21 mm from the second manual placement, and 0.71 ± 0.44 mm from the clinically used point coordinates. Both the mean and standard deviations of the 3D coordinate differences were statistically significantly different from the gold standard, when point A was placed by multiple users (p < 0.05 but not when placed repeatedly by a single user or when calculated automatically. There were no statistical differences in doses, which agree to within 1-2% on average for all three groups. Conclusions: The study demonstrates that the automated algorithm

Analytical calculation of spin tunneling effect in single molecule magnet Fe8 with considering quadrupole excitation

Directory of Open Access Journals (Sweden)

Y Yousefi

2018-02-01

Full Text Available Spin tunneling effect in Single Molecule Magnet Fe8 is studied by instanton calculation technique using SU(3 generalized spin coherent state in real parameter as a trial function. For this SMM, tunnel splitting arises due to the presence of a Berry like phase in action, which causes interference between tunneling trajectories (instantons. For this SMM, it is established that the use of quadrupole excitation (g dependence changes not only the location of the quenching points, but also the number of these points. Also, these quenching points are the steps in hysteresis loops of this SMM. If dipole and quadrupole excitations in classical energy considered, the number of these steps equals to the number that obtained from experimental data.

Low-energy levels calculation for 193Ir

International Nuclear Information System (INIS)

Zahn, Guilherme Soares; Zamboni, Cibele Bugno; Genezini, Frederico Antonio; Mesa-Hormaza, Joel; Cruz, Manoel Tiago Freitas da

2006-01-01

In this work, a model based on single particle plus pairing residual interaction was used to study the low-lying excited states of the 193 Ir nucleus. In this model, the deformation parameters in equilibrium were obtained by minimizing the total energy calculated by the Strutinsky prescription; the macroscopic contribution to the potential was taken from the Liquid Droplet Model, with the shell and paring corrections used as as microscopic contributions. The nuclear shape was described using the Cassinian ovoids as base figures; the single particle energy spectra and wave functions for protons and neutrons were calculated in a deformed Woods-Saxon potential, where the parameters for neutrons were obtained from the literature and the parameters for protons were adjusted in order to describe the main sequence of angular momentum and parity of the band heads, as well as the proton binding energy of 193 Ir. The residual pairing interaction was calculated using the BCS prescription with Lipkin-Nogami approximation. The results obtained for the first three band heads (the 3/2 + ground state, the 1/2 + excited state at E ∼ 73 keV and the the 11/2 - isomeric state at E ∼ 80 keV) showed a very good agreement, but the model so far greatly overestimated the energy of the next band head, a 7/2 - at E ∼ 299 keV. (author)

A new method for testing pile by single-impact energy and P-S curve

Science.gov (United States)

Xu, Zhao-Yong; Duan, Yong-Kang; Wang, Bin; Hu, Yi-Li; Yang, Run-Hai; Xu, Jun; Zhao, Jin-Ming

2004-11-01

By studying the pile-formula and stress-wave methods ( e.g., CASE method), the authors propose a new method for testing piles using the single-impact energy and P-S curves. The vibration and wave figures are recorded, and the dynamic and static displacements are measured by different transducers near the top of piles when the pile is impacted by a heavy hammer or micro-rocket. By observing the transformation coefficient of driving energy (total energy), the consumed energy of wave motion and vibration and so on, the vertical bearing capacity for single pile is measured and calculated. Then, using the vibration wave diagram, the dynamic relation curves between the force ( P) and the displacement ( S) is calculated and the yield points are determined. Using the static-loading test, the dynamic results are checked and the relative constants of dynamic-static P-S curves are determined. Then the subsidence quantity corresponding to the bearing capacity is determined. Moreover, the shaped quality of the pile body can be judged from the formation of P-S curves.

Calculation of neutron-induced single-event upset cross sections for semiconductor memory devices

International Nuclear Information System (INIS)

Ikeuchi, Taketo; Watanabe, Yukinobu; Nakashima, Hideki; Sun, Weili

2001-01-01

Neutron-induced single-event upset (SEU) cross sections for semiconductor memory devices are calculated by the Burst Generation Rate (BGR) method using LA150 data and QMD calculation in the neutron energy range between 20 MeV and 10 GeV. The calculated results are compared with the measured SEU cross sections for energies up to 160 MeV, and the validity of the calculation method and the nuclear data used is verified. The kind of reaction products and the neutron energy range that have the most effect on SEU are discussed. (author)

Calculation of point isotropic buildup factors of gamma rays for water and lead

Directory of Open Access Journals (Sweden)

A. S. H.

2001-12-01

Full Text Available   Exposure buildup factors for water and lead have been calculated by the Monte-Carlo method for an isotropic point source in an infinite homogeneous medium, using the latest cross secions available on the Internet. The types of interactions considered are ,photoelectric effect, incoherent (or bound-electron Compton. Scattering, coherent (or Rayleigh scattering and pair production. Fluorescence radiations have also been taken into acount for lead. For each material, calculations were made at 10 gamma ray energies in the 40 keV to 10 MeV range and up to penetration depths of 10 mean free paths at each energy point. The results presented in this paper can be considered as modified gamma ray exposure buildup factors and be used in radiation shielding designs.

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

Science.gov (United States)

Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

2013-07-14

Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

Formation Energies of Native Point Defects in Strained-Layer Superlattices (Postprint)

Science.gov (United States)

2017-06-05

potential; bulk materials; total energy calculations; entropy; strained- layer superlattice (SLS) 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF...AFRL-RX-WP-JA-2017-0217 FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED- LAYER SUPERLATTICES (POSTPRINT) Zhi-Gang Yu...2016 Interim 11 September 2013 – 5 November 2016 4. TITLE AND SUBTITLE FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED- LAYER SUPERLATTICES

Electron-helium S-wave model benchmark calculations. I. Single ionization and single excitation

Science.gov (United States)

Bartlett, Philip L.; Stelbovics, Andris T.

2010-02-01

A full four-body implementation of the propagating exterior complex scaling (PECS) method [J. Phys. B 37, L69 (2004)] is developed and applied to the electron-impact of helium in an S-wave model. Time-independent solutions to the Schrödinger equation are found numerically in coordinate space over a wide range of energies and used to evaluate total and differential cross sections for a complete set of three- and four-body processes with benchmark precision. With this model we demonstrate the suitability of the PECS method for the complete solution of the full electron-helium system. Here we detail the theoretical and computational development of the four-body PECS method and present results for three-body channels: single excitation and single ionization. Four-body cross sections are presented in the sequel to this article [Phys. Rev. A 81, 022716 (2010)]. The calculations reveal structure in the total and energy-differential single-ionization cross sections for excited-state targets that is due to interference from autoionization channels and is evident over a wide range of incident electron energies.

Self-consistent neutral point current and fields from single particle dynamics

International Nuclear Information System (INIS)

Martin, R.F. Jr.

1988-01-01

In order to begin to build a global model of the magnetotail-auroral region interaction, it is of interest to understand the role of neutral points as potential centers of particle energization in the tail. In this paper, the single particle current is calculated near a magnetic neutral point with magnetotail properties. This is balanced with the Ampere's law current producing the magnetic field to obtain the self-consistent electric field for the problem. Also calculated is the current-electric field relationship and, in the regime where this relation is linear, an effective conductivity. Results for these macroscopic quantities are surprisingly similar to the values calculated for a constant normal field current sheet geometry. Application to magnetotail modeling is discussed. 11 references

Interaction of single-pulse laser energy with bow shock in hypersonic flow

Directory of Open Access Journals (Sweden)

Hong Yanji

2014-04-01

Full Text Available Pressure sensing and schlieren imaging with high resolution and sensitivity are applied to the study of the interaction of single-pulse laser energy with bow shock at Mach 5. An Nd:YAG laser operated at 1.06 μm, 100 mJ pulse energy is used to break down the hypersonic flow in a shock tunnel. Three-dimensional Navier–Stokes equations are solved with an upwind scheme to simulate the interaction. The pressure at the stagnation point on the blunt body is measured and calculated to examine the pressure variation during the interaction. Schlieren imaging is used in conjunction with the calculated density gradients to examine the process of the interaction. The results show that the experimental pressure at the stagnation point on the blunt body and schlieren imaging fit well with the simulation. The pressure at the stagnation point on the blunt body will increase when the transmission shock approaches the blunt body and decrease with the formation of the rarefied wave. Bow shock is deformed during the interaction. Quasi-stationary waves are formed by high rate laser energy deposition to control the bow shock. The pressure and temperature at the stagnation point on the blunt body and the wave drag are reduced to 50%, 75% and 81% respectively according to the simulation. Schlieren imaging has provided important information for the investigation of the mechanism of the interaction.

Two-point vs multipoint sample collection for the analysis of energy expenditure by use of the doubly labeled water method

International Nuclear Information System (INIS)

Welle, S.

1990-01-01

Energy expenditure over a 2-wk period was determined by the doubly labeled water (2H2(18)O) method in nine adults. When daily samples were analyzed, energy expenditure was 2859 +/- 453 kcal/d (means +/- SD); when only the first and last time points were considered, the mean calculated energy expenditure was not significantly different (2947 +/- 430 kcal/d). An analysis of theoretical cases in which isotope flux is not constant indicates that the multipoint method can cause errors in the calculation of average isotope fluxes, but these are generally small. Simulations of the effect of analytical error indicate that increasing the number of replicates on two points reduces the impact of technical errors more effectively than does performing single analyses on multiple samples. It appears that generally there is no advantage to collecting frequent samples when the 2H2(18)O method is used to estimate energy expenditure in adult humans

Calculation of the solid angle subtended by a cylinder at a point

International Nuclear Information System (INIS)

Tryka, S.

2012-01-01

An analytical formula for calculating the solid angle subtended by a cylinder at a point has been derived from the general solid angle equation. The formula is expressed by double line integrals and by single integrals of simple elementary functions. These functions were then integrated and the formula was represented by products of some elementary functions and the incomplete Lagrange–Jacobi elliptic integrals of the third kind. The final formula was used to calculate representative values of solid angles and compare them with literature data.

Controllable resonant tunnelling through single-point potentials: A point triode

International Nuclear Information System (INIS)

Zolotaryuk, A.V.; Zolotaryuk, Yaroslav

2015-01-01

A zero-thickness limit of three-layer heterostructures under two bias voltages applied externally, where one of which is supposed to be a gate parameter, is studied. As a result, an effect of controllable resonant tunnelling of electrons through single-point potentials is shown to exist. Therefore the limiting structure may be termed a “point triode” and considered in the theory of point interactions as a new object. The simple limiting analytical expressions adequately describe the resonant behaviour in the transistor with realistic parameter values and thus one can conclude that the zero-range limit of multi-layer structures may be used in fabricating nanodevices. The difference between the resonant tunnelling across single-point potentials and the Fabry–Pérot interference effect is also emphasized. - Highlights: • The zero-thickness limit of three-layer heterostructures is described in terms of point interactions. • The effect of resonant tunnelling through these single-point potentials is established. • The resonant tunnelling is shown to be controlled by a gate voltage

Ab initio calculations of partial molar properties in the single-site approximation

DEFF Research Database (Denmark)

Ruban, Andrei; Skriver, Hans Lomholt

1997-01-01

We discuss the application of the single-site approximation in calculations of partial molar quantities, e.g., impurity solution energy, segregation energy, and effective chemical potential, which are related to a variation of the composition of an alloy or its nonequivalent parts. We demonstrate...

Preparing Europe for a single market in energy

International Nuclear Information System (INIS)

Anon.

1990-01-01

By the end of 1992 a ''single market'' in the European Community should be in place. While the energy sector was not included in the ''White Paper'' which planned the single market, it soon became obvious that it could not be excluded. The single market in energy is intended to integrate energy supply in the member states and remove barriers to trade. It has been calculated that these barriers cost the Community 20-30 billion ecus ($15-20 billion) every year. Removing the barriers will result in much greater competition within the energy market. The Commission published a working document, the internal energy market, in May 1988. This report described the real and potential obstacles to the single energy market for each of the principal energy sources and suggested priorities which should be addressed. The strategy suggested in the report is outlined here, and recent developments briefly reviewed. (author)

Modeling molecular boiling points using computed interaction energies.

Science.gov (United States)

Peterangelo, Stephen C; Seybold, Paul G

2017-12-20

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

Quantum complex rotation and uniform semiclassical calculations of complex energy eigenvalues

International Nuclear Information System (INIS)

Connor, J.N.L.; Smith, A.D.

1983-01-01

Quantum and semiclassical calculations of complex energy eigenvalues have been carried out for an exponential potential of the form V 0 r 2 exp(-r) and Lennard-Jones (12,6) potential. A straightforward method, based on the complex coordinate rotation technique, is described for the quantum calculation of complex eigenenergies. For singular potentials, the method involves an inward and outward integration of the radial Schroedinger equation, followed by matching of the logarithmic derivatives of the wave functions at an intermediate point. For regular potentials, the method is simpler, as only an inward integration is required. Attention is drawn to the World War II researches of Hartree and co-workers who anticipated later quantum mechanical work on the complex rotation method. Complex eigenenergies are also calculated from a uniform semiclassical three turning point quantization formula, which allows for the proximity of the outer pair of complex turning points. Limiting cases of this formula, which are valid for very narrow or very broad widths, are also used in the calculations. We obtain good agreement between the semiclassical and quantum results. For the Lennard-Jones (12,6) potential, we compare resonance energies and widths from the complex energy definition of a resonance with those obtained from the time delay definition

Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

International Nuclear Information System (INIS)

Nerikar, Pankaj; Watanabe, Taku; Tulenko, James S.; Phillpot, Simon R.; Sinnott, Susan B.

2009-01-01

The stability range of intrinsic point defects in uranium dioxide is determined as a function of temperature, oxygen partial pressure, and non-stoichiometry. The computational approach integrates high accuracy ab initio electronic-structure calculations and thermodynamic analysis supported by experimental data. In particular, the density functional theory calculations are performed at the level of the spin polarized, generalized gradient approximation and includes the Hubbard U term; as a result they predict the correct anti-ferromagnetic insulating ground state of uranium oxide. The thermodynamic calculations enable the effects of system temperature and partial pressure of oxygen on defect formation energy to be determined. The predicted equilibrium properties and defect formation energies for neutral defect complexes match trends in the experimental literature quite well. In contrast, the predicted values for charged complexes are lower than the measured values. The calculations predict that the formation of oxygen interstitials becomes increasingly difficult as higher temperatures and reducing conditions are approached

Inversion of single-particle levels in nuclear Hartree-Fock and Brueckner-HF calculations with broken symmetry

International Nuclear Information System (INIS)

Becker, R.L.; Svenne, J.P.

1975-12-01

Energy levels of states connected by a symmetry of the Hamiltonian normally should be degenerate. In self-consistent field theories, when only one of a pair of single-particle levels connected by a symmetry of the full Hamiltonian is occupied, the degeneracy is split and the unoccupied level often lies below the occupied one. Inversions of neutron-proton (charge) and time-reversal doublets in odd nuclei, charge doublets in even nuclei with a neutron excess, and spin-orbit doublets in spherical configurations with spin-unsaturated shells are examined. The origin of the level inversion is investigated, and the following explanation offered. Unoccupied single-particle levels, from a calculation in an A-particle system, should be interpreted as levels of the (A + 1)-particle system. When the symmetry-related level, occupied in the A-particle system, is also calculated in the (A + 1)-particle system it is degenerate with or lies lower than the other. That is, when both levels are calculated in the (A + 1)-particle system, they are not inverted. It is demonstrated that the usual prescription to occupy the lowest-lying orbitals should be modified to refer to the single-particle energies calculated in the (A + 1)- or the (A - 1)-particle system. This observation is shown to provide a justification for avoiding an oscillation of occupancy between symmetry-related partners in successive iterations leading to a self-consistency. It is pointed out that two degenerate determinants arise from occupying one or the other partner of an initially degenerate pair of levels and then iterating to self-consistency. The existence of the degenerate determinants indicates the need for introducing correlations, either by mixing the two configurations or by allowing additional symmetry-breaking (resulting in a more highly deformed non-degenerate configuration). 2 figures, 3 tables, 43 references

Ab initio calculation of the zero-point energy in dense hydrogen

Energy Technology Data Exchange (ETDEWEB)

Takezawa, Tomoki [Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan); Nagara, Hitose [Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan); Nagao, Kazutaka [Laboratory of Atomic and Solid State Physics, Cornel University, Ithaca, NY (United States)

2002-11-11

We have studied the vibrational modes and their frequencies in both atomic and molecular phases of dense hydrogen to find the stable structures and evaluated the zero-point energies (ZPEs) and the effect on molecular dissociation. The most probable structure in the atomic phase is Cs IV whose vibrational modes have real frequencies over the whole Brillouin zone. And the structure in the molecular phase is very close to Cmca, whose vibrational modes with imaginary frequencies work as guides to the stable structure. Our estimates of the ZPE are very close to those of Kagan et al (Kagan Yu, Pushkarev V V and Kholas A 1977 Sov. Phys.-JETP 46 511). Adding the ZPE to the static energy, we estimated its effect on the pressure of the molecular dissociation. The reduction of the dissociation pressure due to the inclusion of the ZPE becomes over 100 GPa.

Ab initio calculation of the zero-point energy in dense hydrogen

International Nuclear Information System (INIS)

Takezawa, Tomoki; Nagara, Hitose; Nagao, Kazutaka

2002-01-01

We have studied the vibrational modes and their frequencies in both atomic and molecular phases of dense hydrogen to find the stable structures and evaluated the zero-point energies (ZPEs) and the effect on molecular dissociation. The most probable structure in the atomic phase is Cs IV whose vibrational modes have real frequencies over the whole Brillouin zone. And the structure in the molecular phase is very close to Cmca, whose vibrational modes with imaginary frequencies work as guides to the stable structure. Our estimates of the ZPE are very close to those of Kagan et al (Kagan Yu, Pushkarev V V and Kholas A 1977 Sov. Phys.-JETP 46 511). Adding the ZPE to the static energy, we estimated its effect on the pressure of the molecular dissociation. The reduction of the dissociation pressure due to the inclusion of the ZPE becomes over 100 GPa

Search for the QCD critical point at SPS energies

CERN Document Server

Anticic, T.; Barna, D.; Bartke, J.; Betev, L.; Bialkowska, H.; Blume, C.; Boimska, B.; Botje, M.; Bracinik, J.; Buncic, P.; Cerny, V.; Christakoglou, P.; Chung, P.; Chvala, O.; Cramer, J.G.; Csato, P.; Dinkelaker, P.; Eckardt, V.; Fodor, Z.; Foka, P.; Friese, V.; Gal, J.; Gazdzicki, M.; Genchev, V.; Gladysz, E.; Grebieszkow, K.; Hegyi, S.; Hohne, C.; Kadija, K.; Karev, A.; Kikola, D.; Kolesnikov, V.I.; Kornas, E.; Korus, R.; Kowalski, M.; Kreps, M.; Laszlo, A.; Lacey, R.; van Leeuwen, M.; Levai, P.; Litov, L.; Lungwitz, B.; Makariev, M.; Malakhov, A.I.; Mateev, M.; Melkumov, G.L.; Mischke, A.; Mitrovski, M.; Mrowczynski, St.; Palla, G.; Panagiotou, A.D.; Petridis, A.; Peryt, W.; Pikna, M.; Pluta, J.; Prindle, D.; Puhlhofer, F.; Renfordt, R.; Roland, C.; Roland, G.; Rybczynski, M.; Rybicki, A.; Sandoval, A.; Schmitz, N.; Schuster, T.; Seyboth, P.; Sikler, F.; Sitar, B.; Skrzypczak, E.; Slodkowski, M.; Stefanek, G.; Stock, R.; Strabel, C.; Strobele, H.; Susa, T.; Szentpetery, I.; Sziklai, J.; Szuba, M.; Szymanski, P.; Trubnikov, V.; Utvic, M.; Varga, D.; Vassiliou, M.; Veres, G.I.; Vesztergombi, G.; Vranic, D.; Wlodarczyk, Z.; Wojtaszek-Szwarc, A.; Yoo, I.K.; Abgrall, N.; Aduszkiewicz, A.; Andrieu, B.; Anticic, T.; Antoniou, N.; Argyriades, J.; Asryan, A.G.; Blondel, A.; Blumer, J.; Boldizsar, L.; Bravar, A.; Brzychczyk, J.; Bubak, A.; Bunyatov, S.A.; Choi, K.-U.; Chung, P.; Cleymans, J.; Derkach, D.A.; Diakonos, F.; Dominik, W.; Dumarchez, J.; Engel, R.; Ereditato, A.; Feofilov, G.A.; Ferrero, A.; Gazdzicki, M.; Golubeva, M.; Grzeszczuk, A.; Guber, F.; Hasegawa, T.; Haungs, A.; Igolkin, S.; Ivanov, A.S.; Ivashkin, A.; Katrynska, N.; Kielczewska, D.; Kisiel, J.; Kobayashi, T.; Kolev, D.; Kolevatov, R.S.; Kondratiev, V.P.; Kowalski, S.; Kurepin, A.; Lacey, R.; Lyubushkin, V.V.; Majka, Z.; Marchionni, A.; Marcinek, A.; Maris, I.; Matveev, V.; Meregaglia, A.; Messina, M.; Mijakowski, P.; Montaruli, T.; Murphy, S.; Nakadaira, T.; Naumenko, P.A.; Nikolic, V.; Nishikawa, K.; Palczewski, T.; Planeta, R.; Popov, B.A.; Posiadala, M.; Przewlocki, P.; Rauch, W.; Ravonel, M.; Rohrich, D.; Rondio, E.; Rossi, B.; Roth, M.; Rubbia, A.; Sadovsky, A.; Sakashita, K.; Sekiguchi, T.; Seyboth, P.; Shibata, M.; Sissakian, A.N.; Sorin, A.S.; Staszel, P.; Stepaniak, J.; Strabel, C.; Stroebele, H.; Tada, M.; Taranenko, A.; Tsenov, R.; Ulrich, R.; Unger, M.; Vechernin, V.V.; Zipper, W.

2009-01-01

Lattice QCD calculations locate the QCD critical point at energies accessible at the CERN Super Proton Synchrotron (SPS). We present average transverse momentum and multiplicity fluctuations, as well as baryon and anti-baryon transverse mass spectra which are expected to be sensitive to effects of the critical point. The future CP search strategy of the NA61/SHINE experiment at the SPS is also discussed.

Measurement of β-decay end point energy with planar HPGe detector

Science.gov (United States)

Bhattacharjee, T.; Pandit, Deepak; Das, S. K.; Chowdhury, A.; Das, P.; Banerjee, D.; Saha, A.; Mukhopadhyay, S.; Pal, S.; Banerjee, S. R.

2014-12-01

The β - γ coincidence measurement has been performed with a segmented planar Hyper-Pure Germanium (HPGe) detector and a single coaxial HPGe detector to determine the end point energies of nuclear β-decays. The experimental end point energies have been determined for some of the known β-decays in 106Rh →106Pd. The end point energies corresponding to three weak branches in 106Rh →106Pd decay have been measured for the first time. The γ ray and β particle responses for the planar HPGe detector were simulated using the Monte Carlo based code GEANT3. The experimentally obtained β spectra were successfully reproduced with the simulation.

Improvement of the Energy Stability of the Single Ion Microbeam

International Nuclear Information System (INIS)

Zhan Furu; Qi Xuehong; Xu Mingliang; Chen Lianyun; Yu Zengliang

2008-01-01

Energy instability strongly affects the state and the beam size of the single ion microbeam. A facility based on the Generating Voltmeter was developed to improve the energy stability of the CAS-LIBB (Chinese Academy of Sciences, key laboratory of ion beam bioengineering) single ion microbeam. This paper presents the analysis of the energy instability of the single ion microbeam. A simplified theoretical model is set up to calculate the relationship between the energy instability and the beam spot size. By using this technique, the energy instability is adjusted to about 1%. Stable run-time is over 6 hours. The radius of the single ion beam is reduced by 10% compared to the previous one.

Prediction of high-temperature point defect formation in TiO2 from combined ab initio and thermodynamic calculations

International Nuclear Information System (INIS)

He, J.; Behera, R.K.; Finnis, M.W.; Li, X.; Dickey, E.C.; Phillpot, S.R.; Sinnott, S.B.

2007-01-01

A computational approach that integrates ab initio electronic structure and thermodynamic calculations is used to determine point defect stability in rutile TiO 2 over a range of temperatures, oxygen partial pressures and stoichiometries. Both donors (titanium interstitials and oxygen vacancies) and acceptors (titanium vacancies) are predicted to have shallow defect transition levels in the electronic-structure calculations. The resulting defect formation energies for all possible charge states are then used in thermodynamic calculations to predict the influence of temperature and oxygen partial pressure on the relative stabilities of the point defects. Their ordering is found to be the same as temperature increases and oxygen partial pressure decreases: titanium vacancy → oxygen vacancy → titanium interstitial. The charges on these defects, however, are quite sensitive to the Fermi level. Finally, the combined formation energies of point defect complexes, including Schottky, Frenkel and anti-Frenkel defects, are predicted to limit the further formation of point defects

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

International Nuclear Information System (INIS)

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

2014-01-01

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

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

Science.gov (United States)

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

2014-10-14

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

Touching points in the energy band structure of bilayer graphene superlattices

International Nuclear Information System (INIS)

Pham, C Huy; Nguyen, V Lien

2014-01-01

The energy band structure of the bilayer graphene superlattices with zero-averaged periodic δ-function potentials are studied within the four-band continuum model. Using the transfer matrix method, the study is mainly focused on examining the touching points between adjacent minibands. For the zero-energy touching points the dispersion relation derived shows a Dirac-like double-cone shape with the group velocity which is periodic in the potential strength P with the period of π and becomes anisotropic at relatively large P. From the finite-energy touching points we have identified those located at zero wave-number. It was shown that for these finite-energy touching points the dispersion is direction-dependent in the sense that it is linear or parabolic in the direction parallel or perpendicular to the superlattice direction, respectively. We have also calculated the density of states and the conductivity which demonstrates a manifestation of the touching points examined. (paper)

Theory of Single Point Incremental Forming

DEFF Research Database (Denmark)

Martins, P.A.F.; Bay, Niels; Skjødt, Martin

2008-01-01

This paper presents a closed-form theoretical analysis modelling the fundamentals of single point incremental forming and explaining the experimental and numerical results available in the literature for the past couple of years. The model is based on membrane analysis with bi-directional in-plan......-plane contact friction and is focused on the extreme modes of deformation that are likely to be found in single point incremental forming processes. The overall investigation is supported by experimental work performed by the authors and data retrieved from the literature.......This paper presents a closed-form theoretical analysis modelling the fundamentals of single point incremental forming and explaining the experimental and numerical results available in the literature for the past couple of years. The model is based on membrane analysis with bi-directional in...

Calculation of electron and isotopes dose point kernels with FLUKA Monte Carlo code for dosimetry in nuclear medicine therapy

CERN Document Server

Mairani, A; Valente, M; Battistoni, G; Botta, F; Pedroli, G; Ferrari, A; Cremonesi, M; Di Dia, A; Ferrari, M; Fasso, A

2011-01-01

Purpose: The calculation of patient-specific dose distribution can be achieved by Monte Carlo simulations or by analytical methods. In this study, FLUKA Monte Carlo code has been considered for use in nuclear medicine dosimetry. Up to now, FLUKA has mainly been dedicated to other fields, namely high energy physics, radiation protection, and hadrontherapy. When first employing a Monte Carlo code for nuclear medicine dosimetry, its results concerning electron transport at energies typical of nuclear medicine applications need to be verified. This is commonly achieved by means of calculation of a representative parameter and comparison with reference data. Dose point kernel (DPK), quantifying the energy deposition all around a point isotropic source, is often the one. Methods: FLUKA DPKS have been calculated in both water and compact bone for monoenergetic electrons (10-3 MeV) and for beta emitting isotopes commonly used for therapy ((89)Sr, (90)Y, (131)I, (153)Sm, (177)Lu, (186)Re, and (188)Re). Point isotropic...

Measurement of β-decay end point energy with planar HPGe detector

Energy Technology Data Exchange (ETDEWEB)

Bhattacharjee, T., E-mail: btumpa@vecc.gov.in [Physics Group, Variable Energy Cyclotron Centre, Kolkata 700 064 (India); Pandit, Deepak [Physics Group, Variable Energy Cyclotron Centre, Kolkata 700 064 (India); Das, S.K. [RCD-BARC, Variable Energy Cyclotron Centre, Kolkata 700 064 (India); Chowdhury, A.; Das, P. [Physics Group, Variable Energy Cyclotron Centre, Kolkata 700 064 (India); Banerjee, D. [RCD-BARC, Variable Energy Cyclotron Centre, Kolkata 700 064 (India); Saha, A.; Mukhopadhyay, S.; Pal, S.; Banerjee, S.R. [Physics Group, Variable Energy Cyclotron Centre, Kolkata 700 064 (India)

2014-12-11

The β–γ coincidence measurement has been performed with a segmented planar Hyper-Pure Germanium (HPGe) detector and a single coaxial HPGe detector to determine the end point energies of nuclear β-decays. The experimental end point energies have been determined for some of the known β-decays in {sup 106}Rh→{sup 106}Pd. The end point energies corresponding to three weak branches in {sup 106}Rh→{sup 106}Pd decay have been measured for the first time. The γ ray and β particle responses for the planar HPGe detector were simulated using the Monte Carlo based code GEANT3. The experimentally obtained β spectra were successfully reproduced with the simulation.

Nuclear structure calculations for astrophysical applications

International Nuclear Information System (INIS)

Moeller, P.; Kratz, K.L.

1992-01-01

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

Transport calculation of medium-energy protons and neutrons by Monte Carlo method

International Nuclear Information System (INIS)

Ban, Syuuichi; Hirayama, Hideo; Katoh, Kazuaki.

1978-09-01

A Monte Carlo transport code, ARIES, has been developed for protons and neutrons at medium energy (25 -- 500 MeV). Nuclear data provided by R.G. Alsmiller, Jr. were used for the calculation. To simulate the cascade development in the medium, each generation was represented by a single weighted particle and an average number of emitted particles was used as the weight. Neutron fluxes were stored by the collisions density method. The cutoff energy was set to 25 MeV. Neutrons below the cutoff were stored to be used as the source for the low energy neutron transport calculation upon the discrete ordinates method. Then transport calculations were performed for both low energy neutrons (thermal -- 25 MeV) and secondary gamma-rays. Energy spectra of emitted neutrons were calculated and compared with those of published experimental and calculated results. The agreement was good for the incident particles of energy between 100 and 500 MeV. (author)

Phonon vibrational frequencies of all single-wall carbon nanotubes at the lambda point: reduced matrix calculations.

Science.gov (United States)

Wang, Yufang; Wu, Yanzhao; Feng, Min; Wang, Hui; Jin, Qinghua; Ding, Datong; Cao, Xuewei

2008-12-01

With a simple method-the reduced matrix method, we simplified the calculation of the phonon vibrational frequencies according to SWNTs structure and their phonon symmetric property and got the dispersion properties of all SWNTs at Gamma point in Brillouin zone, whose diameters lie between 0.6 and 2.5 nm. The calculating time is shrunk about 2-4 orders. A series of the dependent relationships between the diameters of SWNTs and the frequencies of Raman and IR active modes are given. Several fine structures including "glazed tile" structures in omega approximately d figures are found, which might predict a certain macro-quantum phenomenon of the phonons in SWNTs.

New Equations for Calculating Principal and Fine-Structure Atomic Spectra for Single and Multi-Electron Atoms

Energy Technology Data Exchange (ETDEWEB)

Surdoval, Wayne A. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Berry, David A. [National Energy Technology Lab. (NETL), Morgantown, WV (United States); Shultz, Travis R. [National Energy Technology Lab. (NETL), Morgantown, WV (United States)

2018-03-09

A set of equations are presented for calculating atomic principal spectral lines and fine-structure energy splits for single and multi-electron atoms. Calculated results are presented and compared to the National Institute of Science and Technology database demonstrating very good accuracy. The equations do not require fitted parameters. The only experimental parameter required is the Ionization energy for the electron of interest. The equations have comparable accuracy and broader applicability than the single electron Dirac equation. Three Appendices discuss the origin of the new equations and present calculated results. New insights into the special relativistic nature of the Dirac equation and its relationship to the new equations are presented.

Molecular dynamics calculations of the thermal expansion properties and melting points of Si and Ge

International Nuclear Information System (INIS)

Timon, V; Brand, S; Clark, S J; Abram, R A

2006-01-01

The thermal expansion properties and melting points of silicon and germanium are calculated using molecular dynamics simulations within the density functional theory framework. An isothermal-isobaric (NPT) ensemble is considered in a periodic system with a relatively small number of particles per unit cell to obtain the thermal expansion data over a range of temperatures, and it is found that the calculated thermal expansion coefficients and bond lengths agree well with experimental data. Also, the positions of discontinuities in the potential energy as a function of temperature are in good agreement with the experimental melting points

Ab initio calculation of electron excitation energies in solids

International Nuclear Information System (INIS)

Louie, S.G.

1996-02-01

Progress in the first-principles calculation of electron excitation energies in solids is discussed. Quasiparticle energies are computed by expanding the electron self energy to first order in the screened Coulomb interaction in the so-called GW approximation. The method was applied to explain and predict spectroscopic properties of a variety of systems. Several illustrative applications to semiconductors, materials under pressure, chemisorption, and point defects in solids are presented. A recent reformulation of the method employing mixed- space functions and imaginary time techniques is also discussed

Binding energy and single-particle energies in the 16O Region

International Nuclear Information System (INIS)

Fiase, J.O.; Sharma, L.K.

2004-01-01

In this paper we present the binding energy of 16 O together with single-particle energies in the oxygen region by folding together a Hamiltonian in the rest-frame of the nucleus with two-body correlation functions based on the Nijmegen potential. We have found that the binding energies are very sensitive to the core radius rc and that the effects of tensor correlations are non-negligible.Our calculated binding energy, E B = - 127.8 MeV with r c = 0.241 fm compares well with the experimental binding energy, E B = - 127.6 MeV

Collective mass and zero-point energy in the generator-coordinate method

International Nuclear Information System (INIS)

Fiolhais, C.

1982-01-01

The aim of the present thesis if the study of the collective mass parameters and the zero-point energies in the GCM framework with special regards to the fission process. After the derivation of the collective Schroedinger equation in the framework of the Gaussian overlap approximation the inertia parameters are compared with those of the adiabatic time-dependent Hartree-Fock method. Then the kinetic and the potential zero-point energy occurring in this formulation are studied. Thereafter the practical application of the described formalism is discussed. Then a numerical calculation of the GCM mass parameter and the zero-point energy for the fission process on the base of a two-center shell model with a pairing force in the BCS approximation is presented. (HSI) [de

The Positron-Electron Correlation Energy In ZnO Calculated With The Modified Single Wave Function Of Positron

International Nuclear Information System (INIS)

Chau Van Tao; Trinh Hoa Lang; Le Hoang Chien; Nguyen Huu Loc; Nguyen Anh Tuan

2011-01-01

Positron-electron correlation energy of the ZnO - positron system is studied on assumption that positron binds with the outer shell electrons of Zinc and Oxygen to form the pseudo ZnO - positron molecule before it annihilates with one of these electrons. In this work, the single wave function for positron is form by LCAO approximation and is modified according to the principle of linear superposition, and by using Variational Quantum Monte Carlo method (VQMC) [7] the correlation energy of this system is estimated with the value E c e-p = - 9.3 ± 1.1 eV. In the theoretical aspect it turns out that this result is more reasonable and closer to those of other methods [3] than the one which is done without modifying the wave function of positron [1]. To confirm this legitimate approach, however, the further calculations of positron annihilation rate in ZnO have to be carried out in our next work. (author)

Optimal systematics of single-humped fission barriers for statistical calculations

International Nuclear Information System (INIS)

Mashnik, S.G.

1993-01-01

A systematic comparison of the existing phenomenological approaches and models for describing single-humped fast-computing fission barriers are given. The experimental data on excitation energy dependence of the fissility of compound nuclei are analyzed in the framework of the statistical approach by using different models for fission barriers, shell and pairing corrections and level-density parameter in order to identify their reliability and region of applicability for Monte Carlo calculations of evaporative cascades. The energy dependence of fission cross-sections for reactions induced by intermediate energy protons has been analyzed in the framework of the cascade-exiton model. 53 refs., 15 figs., 3 tabs

Calculation methods for single-sided natural ventilation - simplified or detailed?

DEFF Research Database (Denmark)

Larsen, Tine Steen; Plesner, Christoffer; Leprince, Valérie

2016-01-01

A great energy saving potential lies within increased use of natural ventilation, not only during summer and midseason periods, where it is mainly used today, but also during winter periods, where the outdoor air holds a great cooling potential for ventilative cooling if draft problems can...... be handled. This paper presents a newly developed simplified calculation method for single-sided natural ventilation, which is proposed for the revised standard FprEN 16798-7 (earlier EN 15242:2007) for design of ventilative cooling. The aim for predicting ventilative cooling is to find the most suitable......, while maintaining an acceptable correlation with measurements on average and the authors consider the simplified calculation method well suited for the use in standards such as FprEN 16798-7 for the ventilative cooling effects from single-sided natural ventilation The comparison of different design...

Dissociation energies of six NO2 isotopologues by laser induced fluorescence spectroscopy and zero point energy of some triatomic molecules.

Science.gov (United States)

Michalski, G; Jost, R; Sugny, D; Joyeux, M; Thiemens, M

2004-10-15

We have measured the rotationless photodissociation threshold of six isotopologues of NO2 containing 14N, 15N, 16O, and 18O isotopes using laser induced fluorescence detection and jet cooled NO2 (to avoid rotational congestion). For each isotopologue, the spectrum is very dense below the dissociation energy while fluorescence disappears abruptly above it. The six dissociation energies ranged from 25 128.56 cm(-1) for 14N16O2 to 25 171.80 cm(-1) for 15N18O2. The zero point energy for the NO2 isotopologues was determined from experimental vibrational energies, application of the Dunham expansion, and from canonical perturbation theory using several potential energy surfaces. Using the experimentally determined dissociation energies and the calculated zero point energies of the parent NO2 isotopologue and of the NO product(s) we determined that there is a common De = 26 051.17+/-0.70 cm(-1) using the Born-Oppenheimer approximation. The canonical perturbation theory was then used to calculate the zero point energy of all stable isotopologues of SO2, CO2, and O3, which are compared with previous determinations.

Single-electron capture in low-energy Ar6+-He collisions

International Nuclear Information System (INIS)

Akguengoer, K.; Kamber, E.Y.; Ferguson, S.M.

1997-01-01

Double differential cross sections for state-selective single-electron capture processes in Ar 6+ -He collisions have been measured at laboratory energies between 75 and 900 eV and scattering angles between 0 and 8 . At the lowest energy, the zero-angle spectrum shows capture into Ar 5+ (4p) to be the most important channel. However, as the scattering angle is increased, a second peak appears at angles ≥2 and becomes more pronounced relative to the 4p capture channel. The energy spectra are interpreted qualitatively in terms of the reaction windows, which are calculated using the single-crossing Landau-Zener model. Total and differential cross sections are also measured and compared with available measurements and calculations. (orig.)

Assessing the stability of free-energy perturbation calculations by performing variations in the method

Science.gov (United States)

Manzoni, Francesco; Ryde, Ulf

2018-03-01

We have calculated relative binding affinities for eight tetrafluorophenyl-triazole-thiogalactoside inhibitors of galectin-3 with the alchemical free-energy perturbation approach. We obtain a mean absolute deviation from experimental estimates of only 2-3 kJ/mol and a correlation coefficient (R 2) of 0.5-0.8 for seven relative affinities spanning a range of up to 11 kJ/mol. We also studied the effect of using different methods to calculate the charges of the inhibitor and different sizes of the perturbed group (the atoms that are described by soft-core potentials and are allowed to have differing coordinates). However, the various approaches gave rather similar results and it is not possible to point out one approach as consistently and significantly better than the others. Instead, we suggest that such small and reasonable variations in the computational method can be used to check how stable the calculated results are and to obtain a more accurate estimate of the uncertainty than if performing only one calculation with a single computational setup.

Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

International Nuclear Information System (INIS)

Ersan, Fatih; Gökçe, Aytaç Gürhan; Aktürk, Ethem

2016-01-01

Highlights: • Semiconductor GeC turns into metal by introducing a carbon vacancy. • Semiconductor GeC becomes half-metal by a single Ge vacancy. • Band gap value of GeC system can be tuned in the range of 0.308–1.738 eV by antisite or Stone–Wales defects. - Abstract: On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge↔C antisites and the Stone–Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone–Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 μ_B) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy.

Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

Energy Technology Data Exchange (ETDEWEB)

Ersan, Fatih [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Gökçe, Aytaç Gürhan [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Department of Physics, Dokuz Eylül University, 35160 İzmir (Turkey); Aktürk, Ethem, E-mail: ethem.akturk@adu.edu.tr [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey)

2016-12-15

Highlights: • Semiconductor GeC turns into metal by introducing a carbon vacancy. • Semiconductor GeC becomes half-metal by a single Ge vacancy. • Band gap value of GeC system can be tuned in the range of 0.308–1.738 eV by antisite or Stone–Wales defects. - Abstract: On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge↔C antisites and the Stone–Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone–Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 μ{sub B}) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy.

Mathematical model for calculation of the heat-hydraulic modes of heating points of heat-supplying systems

Science.gov (United States)

Shalaginova, Z. I.

2016-03-01

The mathematical model and calculation method of the thermal-hydraulic modes of heat points, based on the theory of hydraulic circuits, being developed at the Melentiev Energy Systems Institute are presented. The redundant circuit of the heat point was developed, in which all possible connecting circuits (CC) of the heat engineering equipment and the places of possible installation of control valve were inserted. It allows simulating the operating modes both at central heat points (CHP) and individual heat points (IHP). The configuration of the desired circuit is carried out automatically by removing the unnecessary links. The following circuits connecting the heating systems (HS) are considered: the dependent circuit (direct and through mixing elevator) and independent one (through the heater). The following connecting circuits of the load of hot water supply (HWS) were considered: open CC (direct water pumping from pipelines of heat networks) and a closed CC with connecting the HWS heaters on single-level (serial and parallel) and two-level (sequential and combined) circuits. The following connecting circuits of the ventilation systems (VS) were also considered: dependent circuit and independent one through a common heat exchanger with HS load. In the heat points, water temperature regulators for the hot water supply and ventilation and flow regulators for the heating system, as well as to the inlet as a whole, are possible. According to the accepted decomposition, the model of the heat point is an integral part of the overall heat-hydraulic model of the heat-supplying system having intermediate control stages (CHP and IHP), which allows to consider the operating modes of the heat networks of different levels connected with each other through CHP as well as connected through IHP of consumers with various connecting circuits of local systems of heat consumption: heating, ventilation and hot water supply. The model is implemented in the Angara data

Finding a single point of truth

Energy Technology Data Exchange (ETDEWEB)

Sokolov, S.; Thijssen, H. [Autodesk Inc, Toronto, ON (Canada); Laslo, D.; Martin, J. [Autodesk Inc., San Rafael, CA (United States)

2010-07-01

Electric utilities collect large volumes of data at every level of their business, including SCADA, Smart Metering and Smart Grid initiatives, LIDAR and other 3D imagery surveys. Different types of database systems are used to store the information, rendering data flow within the utility business process extremely complicated. The industry trend has been to endure redundancy of data input and maintenance of multiple copies of the same data across different solution data sets. Efforts have been made to improve the situation with point to point interfaces, but with the tools and solutions available today, a single point of truth can be achieved. Consolidated and validated data can be published into a data warehouse at the right point in the process, making the information available to all other enterprise systems and solutions. This paper explained how the single point of truth spatial data warehouse and process automation services can be configured to streamline the flow of data within the utility business process using the initiate-plan-execute-close (IPEC) utility workflow model. The paper first discussed geospatial challenges faced by utilities and then presented the approach and technology aspects. It was concluded that adoption of systems and solutions that can function with and be controlled by the IPEC workflow can provide significant improvement for utility operations, particularly if those systems are coupled with the spatial data warehouse that reflects a single point of truth. 6 refs., 3 figs.

A GLOBAL REGISTRATION ALGORITHM OF THE SINGLE-CLOSED RING MULTI-STATIONS POINT CLOUD

Directory of Open Access Journals (Sweden)

R. Yang

2018-04-01

Full Text Available Aimed at the global registration problem of the single-closed ring multi-stations point cloud, a formula in order to calculate the error of rotation matrix was constructed according to the definition of error. The global registration algorithm of multi-station point cloud was derived to minimize the error of rotation matrix. And fast-computing formulas of transformation matrix with whose implementation steps and simulation experiment scheme was given. Compared three different processing schemes of multi-station point cloud, the experimental results showed that the effectiveness of the new global registration method was verified, and it could effectively complete the global registration of point cloud.

Expanded uncertainty associated with determination of isotope enrichment factors: Comparison of two point calculation and Rayleigh-plot.

Science.gov (United States)

Julien, Maxime; Gilbert, Alexis; Yamada, Keita; Robins, Richard J; Höhener, Patrick; Yoshida, Naohiro; Remaud, Gérald S

2018-01-01

The enrichment factor (ε) is a common way to express Isotope Effects (IEs) associated with a phenomenon. Many studies determine ε using a Rayleigh-plot, which needs multiple data points. More recent articles describe an alternative method using the Rayleigh equation that allows the determination of ε using only one experimental point, but this method is often subject to controversy. However, a calculation method using two points (one experimental point and one at t 0 ) should lead to the same results because the calculation is derived from the Rayleigh equation. But, it is frequently asked "what is the valid domain of use of this two point calculation?" The primary aim of the present work is a systematic comparison of results obtained with these two methodologies and the determination of the conditions required for the valid calculation of ε. In order to evaluate the efficiency of the two approaches, the expanded uncertainty (U) associated with determining ε has been calculated using experimental data from three published articles. The second objective of the present work is to describe how to determine the expanded uncertainty (U) associated with determining ε. Comparative methodologies using both Rayleigh-plot and two point calculation are detailed and it is clearly demonstrated that calculation of ε using a single data point can give the same result as a Rayleigh-plot provided one strict condition is respected: that the experimental value is measured at a small fraction of unreacted substrate (f < 30%). This study will help stable isotope users to present their results in a more rigorous expression: ε ± U and therefore to define better the significance of an experimental results prior interpretation. Capsule: Enrichment factor can be determined through two different methods and the calculation of associated expanded uncertainty allows checking its significance. Copyright © 2017 Elsevier B.V. All rights reserved.

Quenching points of dimeric single-molecule magnets: Exchange interaction effects

International Nuclear Information System (INIS)

Florez, J.M.; Nunez, Alvaro S.; Vargas, P.

2010-01-01

We study the quenched energy-splitting (Δ E ) of a single-molecule magnet (SMM) conformed by two exchange coupled giant-spins. An assessment of two nontrivial characteristics of this quenching is presented: (i) The quenching-points of a strongly exchange-coupled dimer differ from the ones of their respective giant-spin modeled SMM and such a difference can be well described by using the Solari-Kochetov extra phase; (ii) the dependence on the exchange coupling of the magnetic field values at the quenching-points when Δ E passes from monomeric to dimeric behavior. The physics behind these exchange-modified points, their relation with the Δ E -oscillations experimentally obtained by the Landau-Zener method and with the diabolical-plane of a SMM, is discussed.

Quenching points of dimeric single-molecule magnets: Exchange interaction effects

Energy Technology Data Exchange (ETDEWEB)

Florez, J.M., E-mail: juanmanuel.florez@alumnos.usm.c [Departamento de Fisica, Universidad Tecnica Federico Santa Maria, P.O. Box 110-V, Valparaiso (Chile); Nunez, Alvaro S., E-mail: alnunez@dfi.uchile.c [Departamento de Fisica, Facultad de Ciencias Fisicas y Matematicas, Universidad de Chile, Casilla 487-3, Santiago (Chile); Vargas, P., E-mail: patricio.vargas@usm.c [Departamento de Fisica, Universidad Tecnica Federico Santa Maria, P.O. Box 110-V, Valparaiso (Chile)

2010-11-15

We study the quenched energy-splitting ({Delta}{sub E}) of a single-molecule magnet (SMM) conformed by two exchange coupled giant-spins. An assessment of two nontrivial characteristics of this quenching is presented: (i) The quenching-points of a strongly exchange-coupled dimer differ from the ones of their respective giant-spin modeled SMM and such a difference can be well described by using the Solari-Kochetov extra phase; (ii) the dependence on the exchange coupling of the magnetic field values at the quenching-points when {Delta}{sub E} passes from monomeric to dimeric behavior. The physics behind these exchange-modified points, their relation with the {Delta}{sub E}-oscillations experimentally obtained by the Landau-Zener method and with the diabolical-plane of a SMM, is discussed.

Bound state potential energy surface construction: ab initio zero-point energies and vibrationally averaged rotational constants.

Science.gov (United States)

Bettens, Ryan P A

2003-01-15

Collins' method of interpolating a potential energy surface (PES) from quantum chemical calculations for reactive systems (Jordan, M. J. T.; Thompson, K. C.; Collins, M. A. J. Chem. Phys. 1995, 102, 5647. Thompson, K. C.; Jordan, M. J. T.; Collins, M. A. J. Chem. Phys. 1998, 108, 8302. Bettens, R. P. A.; Collins, M. A. J. Chem. Phys. 1999, 111, 816) has been applied to a bound state problem. The interpolation method has been combined for the first time with quantum diffusion Monte Carlo calculations to obtain an accurate ground state zero-point energy, the vibrationally average rotational constants, and the vibrationally averaged internal coordinates. In particular, the system studied was fluoromethane using a composite method approximating the QCISD(T)/6-311++G(2df,2p) level of theory. The approach adopted in this work (a) is fully automated, (b) is fully ab initio, (c) includes all nine nuclear degrees of freedom, (d) requires no assumption of the functional form of the PES, (e) possesses the full symmetry of the system, (f) does not involve fitting any parameters of any kind, and (g) is generally applicable to any system amenable to quantum chemical calculations and Collins' interpolation method. The calculated zero-point energy agrees to within 0.2% of its current best estimate. A0 and B0 are within 0.9 and 0.3%, respectively, of experiment.

Calculation of melting points of oxides

International Nuclear Information System (INIS)

Bobkova, O.S.; Voskobojnikov, V.G.; Kozin, A.I.

1975-01-01

The correlation between the melting point and thermodynamic parameters characterizing the strength of oxides and compounds is given. Such thermodynamic paramters include the energy and antropy of atomization

Ca(AlH4)2, CaAlH5, and CaH2+6LiBH4 : Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra

NARCIS (Netherlands)

Marashdeh, A.; Frankcombe, T.J.

2008-01-01

The dehydrogenation enthalpies of Ca(AlH4)2, CaAlH5, and CaH2+6LiBH4 have been calculated using density functional theory calculations at the generalized gradient approximation level. Harmonic phonon zero point energy (ZPE) corrections have been included using Parlinski’s direct method. The

Many-body calculations with deuteron based single-particle bases and their associated natural orbits

Science.gov (United States)

Puddu, G.

2018-06-01

We use the recently introduced single-particle states obtained from localized deuteron wave-functions as a basis for nuclear many-body calculations. We show that energies can be substantially lowered if the natural orbits (NOs) obtained from this basis are used. We use this modified basis for {}10{{B}}, {}16{{O}} and {}24{{Mg}} employing the bare NNLOopt nucleon–nucleon interaction. The lowering of the energies increases with the mass. Although in principle NOs require a full scale preliminary many-body calculation, we found that an approximate preliminary many-body calculation, with a marginal increase in the computational cost, is sufficient. The use of natural orbits based on an harmonic oscillator basis leads to a much smaller lowering of the energies for a comparable computational cost.

EPP Energy Efficiency Calculation and Influencing Factor Analysis: Cases in China

Directory of Open Access Journals (Sweden)

Jingmin Wang

2015-01-01

Full Text Available Efficiency power plant (EPP promotes the use of energy efficiency power plant technology and energy efficient equipment, coupled with its low-input, zero pollution, zero emissions, and other advantages, having an important role in the control of energy consumption and energy saving. In order to carry out scientific EPP investment decisions, the level of energy efficiency is an important basis for investment decisions. This paper introduces total factor energy efficiency (TFEE in energy efficiency calculation of EPP, constructs energy efficiency calculation model considering environmental benefits, and takes the micro and macro cases in China for analysis; the results show that the TFEE of both single energy efficiency project and EPP are at a relatively high level (above 0.7, and there is a huge gap between calculation results considering and without considering the environmental benefit. In order to discuss energy efficiency influencing factors, the paper analyzes generalized technological advances variation feature of China typical provinces implementing EPP based on generalized technological advances decomposition model by Malmquist index, finding that the steady growth of M index in these provinces is derived from the management level of implementation of EPP and the large-scale production capacity of formation and management. We hope the models and conclusions could provide some references on EPP energy efficiency calculation and decision.

Compton-scatter tissue densitometry: calculation of single and multiple scatter photon fluences

International Nuclear Information System (INIS)

Battista, J.J.; Bronskill, M.J.

1978-01-01

The accurate measurement of in vivo electron densities by the Compton-scatter method is limited by attenuations and multiple scattering in the patient. Using analytic and Monte Carlo calculation methods, the Clarke tissue density scanner has been modelled for incident monoenergetic photon energies from 300 to 2000 keV and for mean scattering angles of 30 to 130 degrees. For a single detector focussed to a central position in a uniform water phantom (25 x 25 x 25 cm 3 ) it has been demonstrated that: (1) Multiple scatter contamination is an inherent limitation of the Compton-scatter method of densitometry which can be minimised, but not eliminated, by improving the energy resolution of the scattered radiation detector. (2) The choice of the incident photon energy is a compromise between the permissible radiation dose to the patient and the tolerable level of multiple scatter contamination. For a mean scattering angle of 40 degrees, the intrinsic multiple-single scatter ratio decreases from 64 to 35%, and the radiation dose (per measurement) increases from 1.0 to 4.1 rad, as the incident photon energy increases from 300 to 2000 keV. These doses apply to a sampled volume of approximately 0.3 cm 3 and an electron density precision of 0.5%. (3) The forward scatter densitometer configuration is optimum, minimising both the dose and the multiple scatter contamination. For an incident photon energy of 1250 keV, the intrinsic multiple-single scatter ratio reduces from 122 to 27%, and the dose reduces from 14.3 to 1.2 rad, as the mean scattering angle decreases from 130 to 30 degrees. These calculations have been confirmed by experimental measurements. (author)

Implementation of an algorithm for absorbed dose calculation in high energy photon beams at off axis points

International Nuclear Information System (INIS)

Matos, M.F.; Alvarez, G.D.; Sanz, D.E.

2008-01-01

Full text: A semiempirical algorithm for absorbed dose calculation at off-axis points in irregular beams was implemented. It is well known that semiempirical methods are very useful because of their easy implementation and its helpfulness in dose calculation in the clinic. These methods can be used as independent tools for dosimetric calculation in many applications of quality assurance. However, the applicability of such methods has some limitations, even in homogeneous media, specially at off axis points, near beam fringes or outside the beam. Only methods derived from tissue-air-ratio (TAR) or scatter-maximum-ratio (SMR) have been devised for those situations, many years ago. Despite there have been improvements for these manual methods, like the Sc-Sp ones, no attempt has been made to extend their usage at off axis points. In this work, a semiempirical formalism was introduced, based on the works of Venselaar et al. (1999) and Sanz et al. (2004), aimed to the Sc-Sp separation. This new formalism relies on the separation of primary and secondary components of the beam although in a relative way. The data required by the algorithm are reduced to a minimal, allowing for experimental easy. According to modern recommendations, reference measurements in water phantom are performed at 10 cm depth, keeping away electron contamination. Air measurements are done using a mini phantom instead of the old equilibrium caps. Finally, the calculation at off-axis points are done using data measured on the central beam axis; but correcting the results with the introduction of a measured function which depends on the location of the off axis point. The measurements for testing the algorithm were performed in our Siemens MXE linear accelerator. The algorithm was used to determine specific dose profiles for a great number of different beam configurations, and the results were compared with direct measurements to validate the accuracy of the algorithm. Additionally, the results were

Total energy calculations from self-energy models

International Nuclear Information System (INIS)

Sanchez-Friera, P.

2001-06-01

Density-functional theory is a powerful method to calculate total energies of large systems of interacting electrons. The usefulness of this method, however, is limited by the fact that an approximation is required for the exchange-correlation energy. Currently used approximations (LDA and GGA) are not sufficiently accurate in many physical problems, as for instance the study of chemical reactions. It has been shown that exchange-correlation effects can be accurately described via the self-energy operator in the context of many-body perturbation theory. This is, however, a computationally very demanding approach. In this thesis a new scheme for calculating total energies is proposed, which combines elements from many-body perturbation theory and density-functional theory. The exchange-correlation energy functional is built from a simplified model of the self-energy, that nevertheless retains the main features of the exact operator. The model is built in such way that the computational effort is not significantly increased with respect to that required in a typical density-functional theory calculation. (author)

Zero-point energy of N perfectly conducting concentric cylindrical shells

International Nuclear Information System (INIS)

Tatur, K.; Woods, L.M.

2008-01-01

The zero-point (Casimir) energy of N perfectly conducting, infinitely long, concentric cylindrical shells is calculated utilizing the mode summation technique. The obtained convergent expression is studied as a function of size, curvature and number of shells. Limiting cases, such as infinitely close shells or infinite radius shells are also investigated

RESEND, Infinitely Dilute Point Cross-Sections Calculation from ENDF/B Resonance Parameter. ADLER, ENDF/B Adler-Adler Resonance Parameter to Point Cross-Sections with Doppler Broadening

International Nuclear Information System (INIS)

Bhat, M.R.; Ozer, O.

1982-01-01

1 - Description of problem or function: RESEND generates infinitely- dilute, un-broadened, point cross sections in the ENDF format by combining ENDF File 3 background cross sections with points calculated from ENDF File 2 resonance parameter data. ADLER calculates total, capture, and fission cross sections from the corresponding Adler-Adler parameters in the ENDF/B File 2 Version II data and also Doppler-broadens cross sections. 2 - Method of solution: RESEND calculations are done in two steps by two separate sections of the program. The first section does the resonance calculation and stores the results on a scratch file. The second section combines the data from the scratch file with background cross sections and prints the results. ADLER uses the Adler-Adler formalism. 3 - Restrictions on the complexity of the problem: RESEND expects its input to be a standard mode BCD ENDF file (Version II/III). Since the output is also a standard mode BCD ENDF file, the program is limited by the six significant figure accuracy inherent in the ENDF formats. (If the cross section has been calculated at two points so close in energy that only their least significant figures differ, that interval is assumed to have converged, even if other convergence criteria may not be satisfied.) In the unresolved range the cross sections have been averaged over a Porter-Thomas distribution. In some regions the calculated resonance cross sections may be negative. In such cases the standard convergence criterion would cause an unnecessarily large number of points to be produced in the region where the cross section becomes zero. For this reason an additional input convergence criterion (AVERR) may be used. If the absolute value of the cross section at both ends of an interval is determined to be less than AVERR then the interval is assumed to have converged. There are no limitations on the total number of points generated. The present ENDF (Version II/III) formats restrict the total number of

A postprocessing method based on chirp Z transform for FDTD calculation of point defect states in two-dimensional phononic crystals

International Nuclear Information System (INIS)

Su Xiaoxing; Wang Yuesheng

2010-01-01

In this paper, a new postprocessing method for the finite difference time domain (FDTD) calculation of the point defect states in two-dimensional (2D) phononic crystals (PNCs) is developed based on the chirp Z transform (CZT), one of the frequency zooming techniques. The numerical results for the defect states in 2D solid/liquid PNCs with single or double point defects show that compared with the fast Fourier transform (FFT)-based postprocessing method, the method can improve the estimation accuracy of the eigenfrequencies of the point defect states significantly when the FDTD calculation is run with relatively few iterations; and furthermore it can yield the point defect bands without calculating all eigenfrequencies outside the band gaps. The efficiency and accuracy of the FDTD method can be improved significantly with this new postprocessing method.

A postprocessing method based on chirp Z transform for FDTD calculation of point defect states in two-dimensional phononic crystals

Energy Technology Data Exchange (ETDEWEB)

Su Xiaoxing, E-mail: xxsu@bjtu.edu.c [School of Electronic and Information Engineering, Beijing Jiaotong University, Beijing 100044 (China); Wang Yuesheng [Institute of Engineering Mechanics, Beijing Jiaotong University, Beijing 100044 (China)

2010-09-01

In this paper, a new postprocessing method for the finite difference time domain (FDTD) calculation of the point defect states in two-dimensional (2D) phononic crystals (PNCs) is developed based on the chirp Z transform (CZT), one of the frequency zooming techniques. The numerical results for the defect states in 2D solid/liquid PNCs with single or double point defects show that compared with the fast Fourier transform (FFT)-based postprocessing method, the method can improve the estimation accuracy of the eigenfrequencies of the point defect states significantly when the FDTD calculation is run with relatively few iterations; and furthermore it can yield the point defect bands without calculating all eigenfrequencies outside the band gaps. The efficiency and accuracy of the FDTD method can be improved significantly with this new postprocessing method.

Talys calculations for evaluation of neutron-induced single-event upset cross sections

Energy Technology Data Exchange (ETDEWEB)

Bourselier, Jean-Christophe

2005-08-15

The computer code TALYS has been used to calculate interactions between cosmic-ray neutrons and silicon nuclei with the goal to describe single-event upset (SEU) cross sections in microelectronics devices. Calculations for the Si(n,X) reaction extend over an energy range of 2 to 200 MeV. The obtained energy spectra of the resulting residuals and light-ions have been integrated using several different critical charges as SEU threshold. It is found that the SEU cross section seems largely to be dominated by {sup 28}Si recoils from elastic scattering. Furthermore, the shape of the SEU cross section as a function of the energy of the incoming neutron changes drastically with decreasing critical charge. The results presented in this report stress the importance of performing studies at mono-energetic neutron beams to advance the understanding of the underlying mechanisms causing SEUs.

Talys calculations for evaluation of neutron-induced single-event upset cross sections

International Nuclear Information System (INIS)

Bourselier, Jean-Christophe

2005-08-01

The computer code TALYS has been used to calculate interactions between cosmic-ray neutrons and silicon nuclei with the goal to describe single-event upset (SEU) cross sections in microelectronics devices. Calculations for the Si(n,X) reaction extend over an energy range of 2 to 200 MeV. The obtained energy spectra of the resulting residuals and light-ions have been integrated using several different critical charges as SEU threshold. It is found that the SEU cross section seems largely to be dominated by 28 Si recoils from elastic scattering. Furthermore, the shape of the SEU cross section as a function of the energy of the incoming neutron changes drastically with decreasing critical charge. The results presented in this report stress the importance of performing studies at mono-energetic neutron beams to advance the understanding of the underlying mechanisms causing SEUs

An optimized ultra-fine energy group structure for neutron transport calculations

International Nuclear Information System (INIS)

Huria, Harish; Ouisloumen, Mohamed

2008-01-01

This paper describes an optimized energy group structure that was developed for neutron transport calculations in lattices using the Westinghouse lattice physics code PARAGON. The currently used 70-energy group structure results in significant discrepancies when the predictions are compared with those from the continuous energy Monte Carlo methods. The main source of the differences is the approximations employed in the resonance self-shielding methodology. This, in turn, leads to ambiguous adjustments in the resonance range cross-sections. The main goal of developing this group structure was to bypass the self-shielding methodology altogether thereby reducing the neutronic calculation errors. The proposed optimized energy mesh has 6064 points with 5877 points spanning the resonance range. The group boundaries in the resonance range were selected so that the micro group cross-sections matched reasonably well with those derived from reaction tallies of MCNP for a number of resonance absorbers of interest in reactor lattices. At the same time, however, the fast and thermal energy range boundaries were also adjusted to match the MCNP reaction rates in the relevant ranges. The resulting multi-group library was used to obtain eigenvalues for a wide variety of reactor lattice numerical benchmarks and also the Doppler reactivity defect benchmarks to establish its adequacy. (authors)

Dose point kernels for beta-emitting radioisotopes

International Nuclear Information System (INIS)

Prestwich, W.V.; Chan, L.B.; Kwok, C.S.; Wilson, B.

1986-01-01

Knowledge of the dose point kernel corresponding to a specific radionuclide is required to calculate the spatial dose distribution produced in a homogeneous medium by a distributed source. Dose point kernels for commonly used radionuclides have been calculated previously using as a basis monoenergetic dose point kernels derived by numerical integration of a model transport equation. The treatment neglects fluctuations in energy deposition, an effect which has been later incorporated in dose point kernels calculated using Monte Carlo methods. This work describes new calculations of dose point kernels using the Monte Carlo results as a basis. An analytic representation of the monoenergetic dose point kernels has been developed. This provides a convenient method both for calculating the dose point kernel associated with a given beta spectrum and for incorporating the effect of internal conversion. An algebraic expression for allowed beta spectra has been accomplished through an extension of the Bethe-Bacher approximation, and tested against the exact expression. Simplified expression for first-forbidden shape factors have also been developed. A comparison of the calculated dose point kernel for 32 P with experimental data indicates good agreement with a significant improvement over the earlier results in this respect. An analytic representation of the dose point kernel associated with the spectrum of a single beta group has been formulated. 9 references, 16 figures, 3 tables

Exposure buildup factors for a cobalt-60 point isotropic source for single and two layer slabs

International Nuclear Information System (INIS)

Chakarova, R.

1992-01-01

Exposure buildup factors for point isotropic cobalt-60 sources are calculated by the Monte Carlo method with statistical errors ranging from 1.5 to 7% for 1-5 mean free paths (mfp) thick water and iron single slabs and for 1 and 2 mfp iron layers followed by water layers 1-5 mfp thick. The computations take into account Compton scattering. The Monte Carlo data for single slab geometries are approximated by Geometric Progression formula. Kalos's formula using the calculated single slab buildup factors may be applied to reproduce the data for two-layered slabs. The presented results and discussion may help when choosing the manner in which the radiation field gamma irradiation units will be described. (author)

Bubble and Dew Point Calculations in Multicomponent and Multireactive Mixtures

OpenAIRE

Bonilla-Petriciolet, A.; Acosta-Martínez, A.; Bravo-Sánchez, U. I.; Segovia-Hernández, J. G.

2006-01-01

Bubble and dew point calculations are useful in chemical engineering and play an important role in the study of separation equipments for non-reactive and reactive mixtures. To the best of the authors’s knowledge, few methods have been proposed for these calculations in systems with several chemical reactions. The objective of this paper is to introduce new conditions for performing bubble and dew point calculations in reactive mixtures. We have developed these conditions based on the a...

Calculations of nuclear energies using the energy density formalism

International Nuclear Information System (INIS)

Pu, W.W.T.

1975-01-01

The energy density formalism (EDF) is used to investigate two problems. In this formalism the energy of the nucleus is expressed as a functional of its density. The nucleus energy is obtained by minimizing the functional with respect to the density. The first problem has to do with the stability of nuclei having shapes of different degrees of central depression (bubble shapes). It is shown that the bubble shapes are energetically favorable only for unrealistically large nuclei. Particularly, the super heavy nucleus that has been suggested (Z = 114, N = 184) prefers a shape with constant central density. These results are in good agreement with earlier calculations using the liquid drop model. The second problem concerns an anomaly detected experimentally in the isotope shift of mercury. The isotope shifts among a long chain of mercury isotopes show a sudden change as the neutron number is reduced. In particular, the experimental result suggests that the effective size of the charge distributions of 183 Hg and 185 Hg are as large as that of 196 Hg. Such sudden changes in other nuclei have been attributed to a sudden onset of permanent quadruple deformation. In the case of mercury there is no experimental evidence for deformed shapes. It was, therefore, suggested that the proton distribution might develop a central depression in the lighter isotopes. The EDF is used to investigate the mercury isotope shift anomaly following the aforementioned suggestion. Specifically, nucleon densities with different degrees of central depression are generated. Energies corresponding to these densities are obtained. To allow for shell effects, nucleon densities are obtained from single-particle wave functions. Calculations are made for a few mercury isotopes, especially for 184 Hg. The results are that in all cases the energy is lower for densities corresponding to a solid spherical shape

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

Science.gov (United States)

Kolmann, Stephen J.; Jordan, Meredith J. T.

2010-02-01

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

Science.gov (United States)

Kolmann, Stephen J; Jordan, Meredith J T

2010-02-07

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Luminescence and energy transfer mechanisms in CaWO{sub 4} single crystals

Energy Technology Data Exchange (ETDEWEB)

Spassky, D., E-mail: deris2002@mail.ru [Skobeltsyn Institute of Nuclear Physics, M.V. Lomonosov Moscow State University, Vorob' evy Gory, 119991 Moscow (Russian Federation); Mikhailin, V. [Skobeltsyn Institute of Nuclear Physics, M.V. Lomonosov Moscow State University, Vorob' evy Gory, 119991 Moscow (Russian Federation); Nazarov, M. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Institute of Applied Physics, Academiei Street 5, Chisinau MD-2028 (Moldova, Republic of); Ahmad-Fauzi, M.N. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Zhbanov, A. [Department of Medical System Engineering, Gwangju Institute of Science and Technology, 1 Oryong-dong, Buk-gu, Gwangju 500-712 (Korea, Republic of)

2012-10-15

The processes of the excitation energy transfer to the emission centers have been investigated for calcium tungstate crystals taking into account features of the electronic structure of valence band and conduction band. The calculations of the electronic structure of host lattice CaWO{sub 4} were performed in the framework of density functional theory. The underestimation of the bandgap value in the calculations has been corrected according to the experimental data. Luminescence of two samples grown using Czochralski (cz) and hydrothermal (ht) techniques were studied. Intrinsic emission band related to excitons, self-trapped on WO{sub 4} complexes has been observed for the both samples while the additional low-energy emission band related to the defects of crystal structure has been observed only for (ht) sample indicating the enhanced concentration of the defects in the sample. It was shown that the features of the conduction band electronic structure are reproduced in the excitation spectrum of intrinsic luminescence only for the (ht) sample while for (cz) sample the correlation is absent. The enhanced role of the competitive channels in the process of excitation energy transfer to intrinsic emission centers in (ht) sample is responsible for the observed difference. - Highlights: Black-Right-Pointing-Pointer The band structure of CaWO{sub 4} was calculated in the framework of DFT LAPW method. Black-Right-Pointing-Pointer Calculation results were validated via joint analysis with experimental data. Black-Right-Pointing-Pointer The bandgap E{sub g} of CaWO{sub 4} was determined as 4.90{+-}0.15 eV. Black-Right-Pointing-Pointer The correlation between the band structure and excitation spectrum is demonstrated. Black-Right-Pointing-Pointer Influence of competitive relaxation channel on energy transfer to STE is shown.

New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X˜ 1A1 and excited C˜ 1B2(21A') states of SO2

Science.gov (United States)

Kłos, Jacek; Alexander, Millard H.; Kumar, Praveen; Poirier, Bill; Jiang, Bin; Guo, Hua

2016-05-01

We report new and more accurate adiabatic potential energy surfaces (PESs) for the ground X˜ 1A1 and electronically excited C˜ 1B2(21A') states of the SO2 molecule. Ab initio points are calculated using the explicitly correlated internally contracted multi-reference configuration interaction (icMRCI-F12) method. A second less accurate PES for the ground X ˜ state is also calculated using an explicitly correlated single-reference coupled-cluster method with single, double, and non-iterative triple excitations [CCSD(T)-F12]. With these new three-dimensional PESs, we determine energies of the vibrational bound states and compare these values to existing literature data and experiment.

Zero point energy of renormalized Wilson loops

International Nuclear Information System (INIS)

Hidaka, Yoshimasa; Pisarski, Robert D.

2009-01-01

The quark-antiquark potential, and its associated zero point energy, can be extracted from lattice measurements of the Wilson loop. We discuss a unique prescription to renormalize the Wilson loop, for which the perturbative contribution to the zero point energy vanishes identically. A zero point energy can arise nonperturbatively, which we illustrate by considering effective string models. The nonperturbative contribution to the zero point energy vanishes in the Nambu model, but is nonzero when terms for extrinsic curvature are included. At one loop order, the nonperturbative contribution to the zero point energy is negative, regardless of the sign of the extrinsic curvature term.

Energy-dependent expansion of .177 caliber hollow-point air gun projectiles.

Science.gov (United States)

Werner, Ronald; Schultz, Benno; Bockholdt, Britta; Ekkernkamp, Axel; Frank, Matthias

2017-05-01

Amongst hundreds of different projectiles for air guns available on the market, hollow-point air gun pellets are of special interest. These pellets are characterized by a tip or a hollowed-out shape in their tip which, when fired, makes the projectiles expand to an increased diameter upon entering the target medium. This results in an increase in release of energy which, in turn, has the potential to cause more serious injuries than non-hollow-point projectiles. To the best of the authors' knowledge, reliable data on the terminal ballistic features of hollow-point air gun projectiles compared to standard diabolo pellets have not yet been published in the forensic literature. The terminal ballistic performance (energy-dependent expansion and penetration) of four different types of .177 caliber hollow-point pellets discharged at kinetic energy levels from approximately 3 J up to 30 J into water, ordnance gelatin, and ordnance gelatin covered with natural chamois as a skin simulant was the subject of this investigation. Energy-dependent expansion of the tested hollow-point pellets was observed after being shot into all investigated target media. While some hollow-point pellets require a minimum kinetic energy of approximately 10 J for sufficient expansion, there are also hollow-point pellets which expand at kinetic energy levels of less than 5 J. The ratio of expansion (RE, calculated by the cross-sectional area (A) after impact divided by the cross-sectional area (A 0 ) of the undeformed pellet) of hollow-point air gun pellets reached values up of to 2.2. The extent of expansion relates to the kinetic energy of the projectile with a peak for pellet expansion at the 15 to 20 J range. To conclude, this work demonstrates that the hollow-point principle, i.e., the design-related enlargement of the projectiles' frontal area upon impact into a medium, does work in air guns as claimed by the manufacturers.

Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

Science.gov (United States)

Harding, Lawrence B; Georgievskii, Yuri; Klippenstein, Stephen J

2017-06-08

Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).

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

Directory of Open Access Journals (Sweden)

Panthip Tue-ngeun

2013-01-01

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

The Gibbs Energy Basis and Construction of Boiling Point Diagrams in Binary Systems

Science.gov (United States)

Smith, Norman O.

2004-01-01

An illustration of how excess Gibbs energies of the components in binary systems can be used to construct boiling point diagrams is given. The underlying causes of the various types of behavior of the systems in terms of intermolecular forces and the method of calculating the coexisting liquid and vapor compositions in boiling point diagrams with…

A study on density functional theory of the effect of pressure on the formation and migration enthalpies of intrinsic point defects in growing single crystal Si

Science.gov (United States)

Sueoka, Koji; Kamiyama, Eiji; Kariyazaki, Hiroaki

2012-05-01

In 1982, Voronkov presented a model describing point defect behavior during the growth of single crystal Si from a melt and derived an expression to predict if the crystal was vacancy- or self-interstitial-rich. Recently, Vanhellemont claimed that one should take into account the impact of compressive stress introduced by the thermal gradient at the melt/solid interface by considering the hydrostatic pressure dependence of the formation enthalpy of the intrinsic point defects. To evaluate the impact of thermal stress more correctly, the pressure dependence of both the formation enthalpy (Hf) and the migration enthalpy (Hm) of the intrinsic point defects should be taken into account. Furthermore, growing single crystal Si is not under hydrostatic pressure but almost free of external pressure (generally in Ar gas under reduced pressure). In the present paper, the dependence of Hf and Hm on the pressure P, or in other words, the pressure dependence of the formation energy (Ef) and the relaxation volume (vf), is quantified by density functional theory calculations. Although a large number of ab initio calculations of the properties of intrinsic point defects have been published during the last years, calculations for Si crystals under pressure are rather scarce. For vacancies V, the reported pressure dependences of HfV are inconsistent. In the present study, by using 216-atom supercells with a sufficient cut-off energy and mesh of k-points, the neutral I and V are found to have nearly constant formation energies EfI and EfV for pressures up to 1 GPa. For the relaxation volume, vfI is almost constant while vfV decreases linearly with increasing pressure P. In case of the hydrostatic pressure Ph, the calculated formation enthalpy HfI and migration enthalpy HmI at the [110] dumbbell site are given by HfI = 3.425 - 0.057 × Ph (eV) and HmI = 0.981 - 0.039 × Ph (eV), respectively, with Ph given in GPa. The calculated HfV and HmV dependencies on Ph given by HfV = 3.543 - 0

New buildup factor data for point kernel calculations

International Nuclear Information System (INIS)

Trubey, D.K.; Harima, Y.

1986-01-01

An American Nuclear Society Standards Committee Working Group, identified as ANS-6.4.3, is developing a set of evaluated gamma-ray isotropic point-source buildup factors and attenuation coefficients for a standard reference data base. As a first step, a largely unpublished set of buildup factors calculated with the moments method has been evaluated by recalculating key values with Monte Carlo, integral transport, and discrete ordinates methods. Attention is being given to frequently-neglected processes such as bremsstrahlung and the effect of introducing a tissue phantom behind the shield. The proposed standard contains data for a source energy range from 15 keV to 15 MeV and for approximately 19 elements and 3 mixtures (water, air, and concrete). The data will also be represented as coefficients for the G-P fitting function. The 1985 data base was released as part of the CCC-493B/QAD-CGGP code package available from the Radiation Shielding Information Center (RSIC)

Zero Point Energy of Renormalized Wilson Loops

OpenAIRE

Hidaka, Yoshimasa; Pisarski, Robert D.

2009-01-01

The quark antiquark potential, and its associated zero point energy, can be extracted from lattice measurements of the Wilson loop. We discuss a unique prescription to renormalize the Wilson loop, for which the perturbative contribution to the zero point energy vanishes identically. A zero point energy can arise nonperturbatively, which we illustrate by considering effective string models. The nonperturbative contribution to the zero point energy vanishes in the Nambu model, but is nonzero wh...

On zero-point energy, stability and Hagedorn behavior of Type IIB strings on pp-waves

International Nuclear Information System (INIS)

Bigazzi, F.; Cotrone, A.L.

2003-06-01

Type IIB strings on many pp-wave backgrounds, supported either by 5-form or 3-form fluxes, have negative light-cone zero-point energy. This raises the question of their stability and poses possible problems in the definition of their thermodynamic properties. After having pointed out the correct way of calculating the zero-point energy, an issue not fully discussed in literature, we show that these Type IIB strings are classically stable and have well defined thermal properties, exhibiting a Hagedorn behavior. (author)

The hydrogen abstraction reaction O(3P) + CH4: A new analytical potential energy surface based on fit to ab initio calculations

International Nuclear Information System (INIS)

González-Lavado, Eloisa; Corchado, Jose C.; Espinosa-Garcia, Joaquin

2014-01-01

Based exclusively on high-level ab initio calculations, a new full-dimensional analytical potential energy surface (PES-2014) for the gas-phase reaction of hydrogen abstraction from methane by an oxygen atom is developed. The ab initio information employed in the fit includes properties (equilibrium geometries, relative energies, and vibrational frequencies) of the reactants, products, saddle point, points on the reaction path, and points on the reaction swath, taking especial caution respecting the location and characterization of the intermediate complexes in the entrance and exit channels. By comparing with the reference results we show that the resulting PES-2014 reproduces reasonably well the whole set of ab initio data used in the fitting, obtained at the CCSD(T) = FULL/aug-cc-pVQZ//CCSD(T) = FC/cc-pVTZ single point level, which represents a severe test of the new surface. As a first application, on this analytical surface we perform an extensive dynamics study using quasi-classical trajectory calculations, comparing the results with recent experimental and theoretical data. The excitation function increases with energy (concave-up) reproducing experimental and theoretical information, although our values are somewhat larger. The OH rotovibrational distribution is cold in agreement with experiment. Finally, our results reproduce experimental backward scattering distribution, associated to a rebound mechanism. These results lend confidence to the accuracy of the new surface, which substantially improves the results obtained with our previous surface (PES-2000) for the same system

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

International Nuclear Information System (INIS)

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

1984-01-01

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

CTMC calculation of Si2+ + H impact ionization

International Nuclear Information System (INIS)

Liu Chunlei; He Bin; Ning Ye; Yan Jun; Wang Jianguo

2005-01-01

The Si 2+ + H collision ionization is studied using classical trajectory Monte-Carlo (CTMC) method. The total cross section as functions of the energy of incident projectile, single differential cross section and double differential cross section as a functions of the energy and the angle of the ejected electron are calculated. The ionization mechanisms of soft collision, electron capture to the continuum state, binary encounter collision are demonstrated. The effect of 'saddle point' is also discussed by calculating the ejected electron distribution depending on the ratios of distances between electron and target and between electron and projectile. (author)

Calculation of energy costs of composite biomass stirring at biogas stations

Science.gov (United States)

Suslov, D. Yu; Temnikov, D. O.

2018-03-01

The paper is devoted to the study of the equipment to produce biogas fuel from organic wastes. The bioreactor equipped with a combined stirring system ensuring mechanical and bubbling stirring is designed. The method of energy cost calculation of the combined stirring system with original design is suggested. The received expressions were used in the calculation of the stirring system installed in the 10 m3 bioreactor: power consumed by the mixer during the start-up period made Nz =9.03 kW, operating power of the mixer made NE =1.406 kW, compressor power for bubbling stirring made NC =18.5 kW. Taking into account the operating mode of single elements of the stirring system, the energy cost made 4.38% of the total energy received by the biogas station.

Calculation of dose for β point and sphere sources in soft tissue

International Nuclear Information System (INIS)

Sun Fuyin; Yuan Shuyu; Tan Jian

1999-01-01

Objective: To compare the results of the distribution of dose rate calculated by three typical methods for point source and sphere source of β nuclide. Methods: Calculating and comparing the distributions of dose rate from 32 P β point and sphere sources in soft tissue calculated by the three methods published in references, [1]. [2] and [3], respectively. Results: For the point source of 3.7 x 10 7 Bq (1mCi), the variations of the calculation results of the three formulas are within 10% if r≤0.35 g/cm 2 , r being the distance from source, and larger than 10% if r > 0.35 g/cm 2 . For the sphere source whose volume is 50 μl and activity is 3.7 x 10 7 Bq(1 mCi), the variations are within 10% if z≤0.15 g/cm 2 , z being the distance from the surface of the sphere source to a point outside the sphere. Conclusion: The agreement of the distributions of the dose rate calculated by the three methods mentioned above for point and sphere β source are good if the distances from point source or the surface of sphere source to the points observed are small, and poor if they are large

Zero point energy of polyhedral water clusters.

Science.gov (United States)

Anick, David J

2005-06-30

Polyhedral water clusters (PWCs) are cage-like (H2O)n clusters where every O participates in exactly three H bonds. For a database of 83 PWCs, 8 zero point energy (ZPE) was calculated at the B3LYP/6-311++G** level. ZPE correlates negatively with electronic energy (E0): each increase of 1 kcal/mol in E0 corresponds to a decrease of about 0.11 kcal/mol in ZPE. For each n, a set of four connectivity parameters accounts for 98% or more of the variance in ZPE. Linear regression of ZPE against n and this set gives an RMS error of 0.13 kcal/mol. The contributions to ZPE from stretch modes only (ZPE(S)) and from torsional modes only (ZPE(T)) also correlate strongly with E0 and with each other.

Landfill Gas Energy Benefits Calculator

Science.gov (United States)

This page contains the LFG Energy Benefits Calculator to estimate direct, avoided, and total greenhouse gas reductions, as well as environmental and energy benefits, for a landfill gas energy project.

Point defects and magnetic properties of neutron irradiated MgO single crystal

Directory of Open Access Journals (Sweden)

Mengxiong Cao

2017-05-01

Full Text Available (100-oriented MgO single crystals were irradiated to introduce point defects with different neutron doses ranging from 1.0×1016 to 1.0×1020 cm-2. The point defect configurations were studied with X-ray diffuse scattering and UV-Vis absorption spectra. The isointensity profiles of X-ray diffuse scattering caused by the cubic and double-force point defects in MgO were theoretically calculated based on the Huang scattering theory. The magnetic properties at different temperature were measured with superconducting quantum interference device (SQUID. The reciprocal space mappings (RSMs of irradiated MgO revealed notable diffuse scattering. The UV-Vis spectra indicated the presence of O Frenkel defects in irradiated MgO. Neutron-irradiated MgO was diamagnetic at room temperature and became ferromagnetic at low temperature due to O Frenkel defects induced by neutron-irradiation.

Point kinetics improvements to evaluate three-dimensional effects in transients calculation

International Nuclear Information System (INIS)

Castellotti, U.

1987-01-01

A calculation method, which considers the flux axial perturbations in the parameters related to the reactivity within a point kinetics model, is described. The method considered uses axial factors of consideration which act on the thermohydraulic variables included in the reactivity calculation. The PUMA three-dimensional code as reference model for the comparisons, is used. The limitations inherent to the reactivity balance of the point models used in the transients calculation, are given. (Author)

Calculation of dose point kernels for five radionuclides used in radio-immunotherapy

International Nuclear Information System (INIS)

Okigaki, S.; Ito, A.; Uchida, I.; Tomaru, T.

1994-01-01

With the recent interest in radioimmunotherapy, attention has been given to calculation of dose distribution from beta rays and monoenergetic electrons in tissue. Dose distribution around a point source of a beta ray emitting radioisotope is referred to as a beta dose point kernel. Beta dose point kernels for five radionuclides such as 131 I, 186 Re, 32 P, 188 Re, and 90 Y appropriate for radioimmunotherapy are calculated by Monte Carlo method using the EGS4 code system. Present results were compared with the published data of experiments and other calculations. Accuracy and precisions of beta dose point kernels are discussed. (author)

SLP - A single level Breit-Wigner cross-section generating programme

International Nuclear Information System (INIS)

Doherty, G.

1965-06-01

Unbroadened cross-sections are calculated from a single level Breit-Wigner approximation which allows for resonance-potential interference but not resonance-resonance interference. Doppler broadening, and instrumental resolution broadening for thin samples, are optionally performed by successive numerical convolutions. An energy point selection and discard system enables the cross-section over a specified energy range to be represented to a required degree of accuracy using the minimum number of energy points. An energy grid prepared by the user can be incorporated in the calculation but the programme will usually be more efficient if only the end points of the energy range of interest are specified by the user and the intermediate energy points left to the programme to organise. The capacity of the programme varies with the energy range and type of resonance (narrow or broad). About fifty resonances may be sufficient to generate an energy grid of 4000 energy points, which is the maximum allowable energy vector. The programme is written in KDF9 EGTRAN (a FORTRAN dialect); output is printed and may be copied on cards, and intermediate results are stored on magnetic disc. (author)

Program computes single-point failures in critical system designs

Science.gov (United States)

Brown, W. R.

1967-01-01

Computer program analyzes the designs of critical systems that will either prove the design is free of single-point failures or detect each member of the population of single-point failures inherent in a system design. This program should find application in the checkout of redundant circuits and digital systems.

A numerical analysis on forming limits during spiral and concentric single point incremental forming

Science.gov (United States)

Gipiela, M. L.; Amauri, V.; Nikhare, C.; Marcondes, P. V. P.

2017-01-01

Sheet metal forming is one of the major manufacturing industries, which are building numerous parts for aerospace, automotive and medical industry. Due to the high demand in vehicle industry and environmental regulations on less fuel consumption on other hand, researchers are innovating new methods to build these parts with energy efficient sheet metal forming process instead of conventionally used punch and die to form the parts to achieve the lightweight parts. One of the most recognized manufacturing process in this category is Single Point Incremental Forming (SPIF). SPIF is the die-less sheet metal forming process in which the single point tool incrementally forces any single point of sheet metal at any process time to plastic deformation zone. In the present work, finite element method (FEM) is applied to analyze the forming limits of high strength low alloy steel formed by single point incremental forming (SPIF) by spiral and concentric tool path. SPIF numerical simulations were model with 24 and 29 mm cup depth, and the results were compare with Nakajima results obtained by experiments and FEM. It was found that the cup formed with Nakajima tool failed at 24 mm while cups formed by SPIF surpassed the limit for both depths with both profiles. It was also notice that the strain achieved in concentric profile are lower than that in spiral profile.

Calculation of molecular free energies in classical potentials

International Nuclear Information System (INIS)

Farhi, Asaf; Singh, Bipin

2016-01-01

Free energies of molecules can be calculated by quantum chemistry computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic dynamics. We present a novel, accurate and complete calculation of molecular free energies in standard classical potentials. In this method we transform the molecule by relaxing potential terms which depend on the coordinates of a group of atoms in that molecule and calculate the free energy difference associated with the transformation. Then, since the transformed molecule can be treated as non-interacting systems, the free energy associated with these atoms is analytically or numerically calculated. This two-step calculation can be applied to calculate free energies of molecules or free energy difference between (possibly large) molecules in a general environment. We demonstrate the method in free energy calculations for methanethiol and butane molecules in vacuum and solvent. We suggest the potential application of free energy calculation of chemical reactions in classical molecular simulations. (paper)

Dose calculation methods in photon beam therapy using energy deposition kernels

International Nuclear Information System (INIS)

Ahnesjoe, A.

1991-01-01

The problem of calculating accurate dose distributions in treatment planning of megavoltage photon radiation therapy has been studied. New dose calculation algorithms using energy deposition kernels have been developed. The kernels describe the transfer of energy by secondary particles from a primary photon interaction site to its surroundings. Monte Carlo simulations of particle transport have been used for derivation of kernels for primary photon energies form 0.1 MeV to 50 MeV. The trade off between accuracy and calculational speed has been addressed by the development of two algorithms; one point oriented with low computional overhead for interactive use and one for fast and accurate calculation of dose distributions in a 3-dimensional lattice. The latter algorithm models secondary particle transport in heterogeneous tissue by scaling energy deposition kernels with the electron density of the tissue. The accuracy of the methods has been tested using full Monte Carlo simulations for different geometries, and found to be superior to conventional algorithms based on scaling of broad beam dose distributions. Methods have also been developed for characterization of clinical photon beams in entities appropriate for kernel based calculation models. By approximating the spectrum as laterally invariant, an effective spectrum and dose distribution for contaminating charge particles are derived form depth dose distributions measured in water, using analytical constraints. The spectrum is used to calculate kernels by superposition of monoenergetic kernels. The lateral energy fluence distribution is determined by deconvolving measured lateral dose distributions by a corresponding pencil beam kernel. Dose distributions for contaminating photons are described using two different methods, one for estimation of the dose outside of the collimated beam, and the other for calibration of output factors derived from kernel based dose calculations. (au)

Creating Helical Tool Paths for Single Point Incremental Forming

DEFF Research Database (Denmark)

Skjødt, Martin; Hancock, Michael H.; Bay, Niels

2007-01-01

Single point incremental forming (SPIF) is a relatively new sheet forming process. A sheet is clamped in a rig and formed incrementally using a rotating single point tool in the form of a rod with a spherical end. The process is often performed on a CNC milling machine and the tool movement...

A comment on the calculation of the total-factor energy efficiency (TFEE) index

International Nuclear Information System (INIS)

Chang, Ming-Chung

2013-01-01

This study provides a no-output growth model to conveniently calculate the total-factor energy efficiency (TFEE) index originally proposed by Hu and Wang (2006). The TFEE index serves as a very well-known and popular means of estimating overall energy efficiency. While many previous studies have used the indicator of energy inefficiency, including the indicator of energy intensity (i.e., Energy input/Gross Domestic Product (GDP)) to measure energy efficiency, Hu and Kao (2007) point out that the indicator of energy intensity is not only a partial-factor energy efficiency indicator, but that this partial-factor ratio is also quite inappropriate for analyzing the impact of changing energy use over time. The TFEE index overcomes the disadvantage of the indicator of energy intensity as mentioned above, but five steps are needed to calculate the TFEE score. In this study, we provide a no-output growth model to conveniently calculate the TFEE score. Furthermore, we extend this no-output growth model to an output growth model. This study concludes that the output growth model not only makes it easier to calculate the TFEE index than the model proposed by Hu and Wang (2006) and Hu and Kao (2007), but that it can also obtain better TFEE scores. - Highlights: ► The comment is on the total-factor energy efficiency (TFEE) index. ► Two extension models are no-output growth model and output growth model. ► The model in this study makes it easier to calculate the TFEE index.

Free-Energy Calculations. A Mathematical Perspective

Science.gov (United States)

Pohorille, Andrzej

2015-01-01

conductance, defined as the ratio of ionic current through the channel to applied voltage, can be calculated in MD simulations by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. If the current is small, a voltage significantly higher than the experimental one needs to be applied to collect sufficient statistics of ion crossing events. Then, the calculated conductance has to be extrapolated to the experimental voltage using procedures of unknown accuracy. Instead, we propose an alternative approach that applies if ion transport through channels can be described with sufficient accuracy by the one-dimensional diffusion equation in the potential given by the free energy profile and applied voltage. Then, it is possible to test the assumptions of the equation, recover the full voltage/current dependence, determine the reliability of the calculated conductance and reconstruct the underlying (equilibrium) free energy profile, all from MD simulations at a single voltage. We will present the underlying theory, model calculations that test this theory and simulations on ion conductance through a channel that has been extensively studied experimentally. To our knowledge this is the first case in which the complete, experimentally measured dependence of the current on applied voltage has been reconstructed from MD simulations.

Approximate calculation of electronic energy levels of axially symmetric quantum dot and quantum ring by using energy dependent effective mass

International Nuclear Information System (INIS)

Yu-Min, Liu; Zhong-Yuan, Yu; Xiao-Min, Ren

2009-01-01

Calculations of electronic structures about the semiconductor quantum dot and the semiconductor quantum ring are presented in this paper. To reduce the calculation costs, for the quantum dot and the quantum ring, their simplified axially symmetric shapes are utilized in our analysis. The energy dependent effective mass is taken into account in solving the Schrödinger equations in the single band effective mass approximation. The calculated results show that the energy dependent effective mass should be considered only for relatively small volume quantum dots or small quantum rings. For large size quantum materials, both the energy dependent effective mass and the parabolic effective mass can give the same results. The energy states and the effective masses of the quantum dot and the quantum ring as a function of geometric parameters are also discussed in detail. (general)

Calculation of point-contact spectra for a simple heavy-fermion Hamiltonian by two approaches. Comparison of results

International Nuclear Information System (INIS)

Kupka, M.; Farkasovsky, P.C.

1992-01-01

Point-contact spectra have been calculated for normal metal -heavy-fermion metal system (described by means of a simplified model Hamiltonian). Two approaches are used: one of them states that the differential conductance reflects an energy-dependent quasi-particle density of states, and 2. one drives the differential conductance are compared

Calculated energy distributions for light 0.25--18-keV ions scattered from solid surfaces

International Nuclear Information System (INIS)

Robinson, J.E.; Harms, A.A.; Karapetsas, S.K.

1975-01-01

Scattered energy distributions are calculated for light ions incident on Nb and Mo surfaces of interest for controlled nulcear fusion reactors. The scattered energy is found to vary as a function of the reflection coefficient between a multiple-collision limit at low energies and a single-collision Rutherford scattering limit at high energies. High-energy peaking of the scattered particle distributions is also found for low incident energies

Approximated calculation of the vacuum wave function and vacuum energy of the LGT with RPA method

International Nuclear Information System (INIS)

Hui Ping

2004-01-01

The coupled cluster method is improved with the random phase approximation (RPA) to calculate vacuum wave function and vacuum energy of 2 + 1 - D SU(2) lattice gauge theory. In this calculating, the trial wave function composes of single-hollow graphs. The calculated results of vacuum wave functions show very good scaling behaviors at weak coupling region l/g 2 >1.2 from the third order to the sixth order, and the vacuum energy obtained with RPA method is lower than the vacuum energy obtained without RPA method, which means that this method is a more efficient one

Good Practices in Free-energy Calculations

Science.gov (United States)

Pohorille, Andrew; Jarzynski, Christopher; Chipot, Christopher

2013-01-01

As access to computational resources continues to increase, free-energy calculations have emerged as a powerful tool that can play a predictive role in drug design. Yet, in a number of instances, the reliability of these calculations can be improved significantly if a number of precepts, or good practices are followed. For the most part, the theory upon which these good practices rely has been known for many years, but often overlooked, or simply ignored. In other cases, the theoretical developments are too recent for their potential to be fully grasped and merged into popular platforms for the computation of free-energy differences. The current best practices for carrying out free-energy calculations will be reviewed demonstrating that, at little to no additional cost, free-energy estimates could be markedly improved and bounded by meaningful error estimates. In energy perturbation and nonequilibrium work methods, monitoring the probability distributions that underlie the transformation between the states of interest, performing the calculation bidirectionally, stratifying the reaction pathway and choosing the most appropriate paradigms and algorithms for transforming between states offer significant gains in both accuracy and precision. In thermodynamic integration and probability distribution (histogramming) methods, properly designed adaptive techniques yield nearly uniform sampling of the relevant degrees of freedom and, by doing so, could markedly improve efficiency and accuracy of free energy calculations without incurring any additional computational expense.

Simple and efficient way of speeding up transmission calculations with k-point sampling

Directory of Open Access Journals (Sweden)

Jesper Toft Falkenberg

2015-07-01

Full Text Available The transmissions as functions of energy are central for electron or phonon transport in the Landauer transport picture. We suggest a simple and computationally “cheap” post-processing scheme to interpolate transmission functions over k-points to get smooth well-converged average transmission functions. This is relevant for data obtained using typical “expensive” first principles calculations where the leads/electrodes are described by periodic boundary conditions. We show examples of transport in graphene structures where a speed-up of an order of magnitude is easily obtained.

Magnon specific heat and free energy of Heisenberg ferromagnetic single-walled nanotubes: Green's function approach

Energy Technology Data Exchange (ETDEWEB)

Mi, Bin-Zhou, E-mail: mbzfjerry2008@126.com [Department of Basic Curriculum, North China Institute of Science and Technology, Beijing 101601 (China); Department of Physics, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083 (China); Zhai, Liang-Jun [The School of Mathematics and Physics, Jiangsu University of Technology, Changzhou 213001 (China); Hua, Ling-Ling [Department of Basic Curriculum, North China Institute of Science and Technology, Beijing 101601 (China)

2016-01-15

The effect of magnetic spin correlation on the thermodynamic properties of Heisenberg ferromagnetic single-walled nanotubes are comprehensively investigated by use of the double-time Green's function method. The influence of temperature, spin quantum number, diameter of the tube, anisotropy strength and external magnetic field to internal energy, free energy, and magnon specific heat are carefully calculated. Compared to the mean field approximation, the consideration of the magnetic correlation effect significantly improves the internal energy values at finite temperature, while it does not so near zero temperature, and this effect is related to the diameter of the tube, anisotropy strength, and spin quantum number. The magnetic correlation effect lowers the internal energy at finite temperature. As a natural consequence of the reduction of the internal energy, the specific heat is reduced, and the free energy is elevated. - Highlights: • Magnon specific heat and free energy of Heisenberg ferromagnetic single-walled nanotubes (HFM-SWNTs) are investigated. • The magnetic correlations effect has a considerable contribution to the thermodynamics properties of HFM-SWNTs. • Magnetic correlation effects are always to lower the internal energy at finite temperature. • At Curie point, magnetic correlation energy is much less than zero. • The peak values of magnon specific heat curves rise and shift right towards higher temperatures with the diameter of tubes, the anisotropy strength, and the spin quantum number rising.

Improved initial guess for minimum energy path calculations

International Nuclear Information System (INIS)

Smidstrup, Søren; Pedersen, Andreas; Stokbro, Kurt; Jónsson, Hannes

2014-01-01

A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective function surface is constructed using an interpolation of pairwise distances at each discretization point along the path and the nudged elastic band method then used to find an optimal path on this image dependent pair potential (IDPP) surface. This provides an initial path for the more computationally intensive calculations of a minimum energy path on an energy surface obtained, for example, by ab initio or density functional theory. The optimal path on the IDPP surface is significantly closer to a minimum energy path than a linear interpolation of the Cartesian coordinates and, therefore, reduces the number of iterations needed to reach convergence and averts divergence in the electronic structure calculations when atoms are brought too close to each other in the initial path. The method is illustrated with three examples: (1) rotation of a methyl group in an ethane molecule, (2) an exchange of atoms in an island on a crystal surface, and (3) an exchange of two Si-atoms in amorphous silicon. In all three cases, the computational effort in finding the minimum energy path with DFT was reduced by a factor ranging from 50% to an order of magnitude by using an IDPP path as the initial path. The time required for parallel computations was reduced even more because of load imbalance when linear interpolation of Cartesian coordinates was used

SINGLE TREE DETECTION FROM AIRBORNE LASER SCANNING DATA USING A MARKED POINT PROCESS BASED METHOD

Directory of Open Access Journals (Sweden)

J. Zhang

2013-05-01

Full Text Available Tree detection and reconstruction is of great interest in large-scale city modelling. In this paper, we present a marked point process model to detect single trees from airborne laser scanning (ALS data. We consider single trees in ALS recovered canopy height model (CHM as a realization of point process of circles. Unlike traditional marked point process, we sample the model in a constraint configuration space by making use of image process techniques. A Gibbs energy is defined on the model, containing a data term which judge the fitness of the model with respect to the data, and prior term which incorporate the prior knowledge of object layouts. We search the optimal configuration through a steepest gradient descent algorithm. The presented hybrid framework was test on three forest plots and experiments show the effectiveness of the proposed method.

Zero-point energy in spheroidal geometries

OpenAIRE

Kitson, A. R.; Signal, A. I.

2005-01-01

We study the zero-point energy of a massless scalar field subject to spheroidal boundary conditions. Using the zeta-function method, the zero-point energy is evaluated for small ellipticity. Axially symmetric vector fields are also considered. The results are interpreted within the context of QCD flux tubes and the MIT bag model.

Effects of vacancies on atom displacement threshold energy calculations through Molecular Dynamics Methods in BaTiO3

Science.gov (United States)

Gonzalez Lazo, Eduardo; Cruz Inclán, Carlos M.; Rodríguez Rodríguez, Arturo; Guzmán Martínez, Fernando; Abreu Alfonso, Yamiel; Piñera Hernández, Ibrahin; Leyva Fabelo, Antonio

2017-09-01

A primary approach for evaluating the influence of point defects like vacancies on atom displacement threshold energies values Td in BaTiO3 is attempted. For this purpose Molecular Dynamics Methods, MD, were applied based on previous Td calculations on an ideal tetragonal crystalline structure. It is an important issue in achieving more realistic simulations of radiation damage effects in BaTiO3 ceramic materials. It also involves irradiated samples under severe radiation damage effects due to high fluency expositions. In addition to the above mentioned atom displacement events supported by a single primary knock-on atom, PKA, a new mechanism was introduced. It corresponds to the simultaneous excitation of two close primary knock-on atoms in BaTiO3, which might take place under a high flux irradiation. Therefore, two different BaTiO3 Td MD calculation trials were accomplished. Firstly, single PKA excitations in a defective BaTiO3 tetragonal crystalline structure, consisting in a 2×2×2 BaTiO3 perovskite like super cell, were considered. It contains vacancies on Ba and O atomic positions under the requirements of electrical charge balance. Alternatively, double PKA excitations in a perfect BaTiO3 tetragonal unit cell were also simulated. On this basis, the corresponding primary knock-on atom (PKA) defect formation probability functions were calculated at principal crystal directions, and compared with the previous one we calculated and reported at an ideal BaTiO3 tetrahedral crystal structure. As a general result, a diminution of Td values arises in present calculations in comparison with those calculated for single PKA excitation in an ideal BaTiO3 crystal structure.

Renewable Energy Monitoring Protocol. Update 2010. Methodology for the calculation and recording of the amounts of energy produced from renewable sources in the Netherlands

Energy Technology Data Exchange (ETDEWEB)

Te Buck, S.; Van Keulen, B.; Bosselaar, L.; Gerlagh, T.; Skelton, T.

2010-07-15

This is the fifth, updated edition of the Dutch Renewable Energy Monitoring Protocol. The protocol, compiled on behalf of the Ministry of Economic Affairs, can be considered as a policy document that provides a uniform calculation method for determining the amount of energy produced in the Netherlands in a renewable manner. Because all governments and organisations use the calculation methods described in this protocol, this makes it possible to monitor developments in this field well and consistently. The introduction of this protocol outlines the history and describes its set-up, validity and relationship with other similar documents and agreements. The Dutch Renewable Energy Monitoring Protocol is compiled by NL Agency, and all relevant parties were given the chance to provide input. This has been incorporated as far as is possible. Statistics Netherlands (CBS) uses this protocol to calculate the amount of renewable energy produced in the Netherlands. These data are then used by the Ministry of Economic Affairs to gauge the realisation of policy objectives. In June 2009 the European Directive for energy from renewable sources was published with renewable energy targets for the Netherlands. This directive used a different calculation method - the gross energy end-use method - whilst the Dutch definition is based on the so-called substitution method. NL Agency was asked to add the calculation according to the gross end use method, although this is not clearly defined on a number of points. In describing the method, the unanswered questions become clear, as do, for example, the points the Netherlands should bring up in international discussions.

Wave packet methods for the direct calculation of energy-transfer moments in molecular collisions

International Nuclear Information System (INIS)

Bradley, K.S.; Schatz, G.C.; Balint-Kurti, G.G.

1999-01-01

The authors present a new wave packet based theory for the direct calculation of energy-transfer moments in molecular collision processes. This theory does not contain any explicit reference to final state information associated with the collision dynamics, thereby avoiding the need for determining vibration-rotation bound states (other than the initial state) for the molecules undergoing collision and also avoiding the calculation of state-to-state transition probabilities. The theory applies to energy-transfer moments of any order, and it generates moments for a wide range of translational energies in a single calculation. Two applications of the theory are made that demonstrate its viability; one is to collinear He + H 2 and the other to collinear He + CS 2 (with two active vibrational modes in CS 2 ). The results of these applications agree well with earlier results based on explicit calculation of transition probabilities

Single-point incremental forming and formability-failure diagrams

DEFF Research Database (Denmark)

Silva, M.B.; Skjødt, Martin; Atkins, A.G.

2008-01-01

In a recent work [1], the authors constructed a closed-form analytical model that is capable of dealing with the fundamentals of single point incremental forming and explaining the experimental and numerical results published in the literature over the past couple of years. The model is based...... of deformation that are commonly found in general single point incremental forming processes; and (ii) to investigate the formability limits of SPIF in terms of ductile damage mechanics and the question of whether necking does, or does not, precede fracture. Experimentation by the authors together with data...

Accelerated successive substitution schemes for bubble-point and dew-point calculations

Energy Technology Data Exchange (ETDEWEB)

Peng, D.-Y. (Univ. of Saskatchewan, Saskatoon, SK (Canada))

1991-08-01

Phase equilibrium calculations form an important part of the process design operations in the hydrocarbon and petroleum industry. The accelerated successive substitution (SS) algorithms developed by Mehra et al. (1983) for flash calculations have been extended to the prediction of saturation points. A transformation matrix which is used to calculate the acceleration parameter has been rewritten in a form that is applicable at the saturation conditions. Simple equations for estimating the initial values and recursive formulae according to which the iterates can be updated are presented. The proposed schemes were compared with the conventional SS method and a multivariate Newton's method. The comparison suggests that the accelerated SS schemes are more tolerant of poor initial values and sometimes more efficient than Newton's method. The features of the acceleration schemes and those of the empirical equations developed in this study are illustrated using three hydrocarbon mixtures: a 5-component mixture of n-alkanes, a typical natural gas system, and a volatile oil. 19 refs., 6 figs., 6 tabs.

Energy dependence of critical state of single-component systems

International Nuclear Information System (INIS)

Volchenkova, R.A.

1985-01-01

Equations of critical states of the single-component systems: Psub(cr)(/Psub(o)=(Tsub(cr)/Tsub(o))x0.73, Tsub(cr)=K(Tsub(boil))sup(1.116) and Hsub(cr)(/Hsub(B)=Tsub(sr)/Tsub(B))sup(1.48) where Tsub(B)=1K, Hsub(B)-2 kcal/g-at, K-dimension factor are presented. It is shown that the revealed dependence Hsub(cr)=H(Tsub(cr)) is an energy boundary of a liquid-vapour phase state of the single-component systems beyond limits of which difference between liquid and vapour phases vanishes in increasing the system energy content. The given equations of state are true for all the single-component systems and permit to consider physicomechanical properties of substances in dynamic state depending on external conditions. Critical temperatures and dependences for elements from the most fusible He to infusible W and Re have been calculated

Hubbard U calculations for gap states in dilute magnetic semiconductors.

Science.gov (United States)

Fukushima, T; Katayama-Yoshida, H; Sato, K; Bihlmayer, G; Mavropoulos, P; Bauer, D S G; Zeller, R; Dederichs, P H

2014-07-09

On the basis of constrained density functional theory, we present ab initio calculations for the Hubbard U parameter of transition metal impurities in dilute magnetic semiconductors, choosing Mn in GaN as an example. The calculations are performed by two methods: (i) the Korringa-Kohn-Rostoker (KKR) Green function method for a single Mn impurity in GaN and (ii) the full-potential linearized augmented plane-wave (FLAPW) method for a large supercell of GaN with a single Mn impurity in each cell. By changing the occupancy of the majority t2 gap state of Mn, we determine the U parameter either from the total energy differences E(N + 1) and E(N - 1) of the (N ± 1)-electron excited states with respect to the ground state energy E(N), or by using the single-particle energies for n(0) ± 1/2 occupancies around the charge-neutral occupancy n0 (Janak's transition state model). The two methods give nearly identical results. Moreover the values calculated by the supercell method agree quite well with the Green function values. We point out an important difference between the 'global' U parameter calculated using Janak's theorem and the 'local' U of the Hubbard model.

Comparison of stress and total energy methods for calculation of elastic properties of semiconductors.

Science.gov (United States)

Caro, M A; Schulz, S; O'Reilly, E P

2013-01-16

We explore the calculation of the elastic properties of zinc-blende and wurtzite semiconductors using two different approaches: one based on stress and the other on total energy as a function of strain. The calculations are carried out within the framework of density functional theory in the local density approximation, with the plane wave-based package VASP. We use AlN as a test system, with some results also shown for selected other materials (C, Si, GaAs and GaN). Differences are found in convergence rate between the two methods, especially in low symmetry cases, where there is a much slower convergence for total energy calculations with respect to the number of plane waves and k points used. The stress method is observed to be more robust than the total energy method with respect to the residual error in the elastic constants calculated for different strain branches in the systems studied.

Point-by-point model description of average prompt neutron data as a function of total kinetic energy of fission fragments

International Nuclear Information System (INIS)

Tudora, A.

2013-01-01

The experimental data of average prompt neutron multiplicity as a function of total kinetic energy of fragments <ν>(TKE) exhibit, especially in the case of 252 Cf(SF), different slopes dTKE/dν and different behaviours at low TKE values. The Point-by-Point (PbP) model can describe these different behaviours. The higher slope dTKE/dν and the flattening of <ν> at low TKE exhibited by a part of experimental data sets is very well reproduced when the PbP multi-parametric matrix ν(A,TKE) is averaged over a double distribution Y(A,TKE). The lower slope and the almost linear behaviour over the entire TKE range exhibited by other data sets is well described when the same matrix ν(A,TKE) is averaged over a single distribution Y(A). In the case of average prompt neutron energy in SCM as a function of TKE, different dTKE/dε slopes are also obtained by averaging the same PbP matrix ε(A,TKE) over Y(A,TKE) and over Y(A). The results are exemplified for 3 fissioning systems benefiting of experimental data as a function of TKE: 252 Cf(SF), 235 U(n th ,f) and 239 Pu(n th ,f). In the case of 234 U(n,f) for the first time it was possible to calculate <ν>(TKE) and <ε>(TKE) at many incident energies by averaging the PbP multi-parametric matrices over the experimental Y(A,TKE) distributions recently measured at IRMM for 14 incident energies in the range 0.3- 5 MeV. The results revealed that the slope dTKE/dν does not vary with the incident energy and the flattening of <ν> at low TKE values is more pronounced at low incident energies. The average model parameters dependences on TKE resulted from the PbP treatment allow the use of the most probable fragmentation approach, having the great advantage to provide results at many TKE values in a very short computing time compared to PbP and Monte Carlo treatments. (author)

Computational scheme for pH-dependent binding free energy calculation with explicit solvent.

Science.gov (United States)

Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R

2016-01-01

We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations. © 2015 The Protein Society.

A single particle energies

International Nuclear Information System (INIS)

Bodmer, A.R.; Usmani, Q.N.; Sami, M.

1993-01-01

We consider the binding energies of Λ hypernuclei (HN), in particular the single-particle (s.p.) energy data, which have been obtained for a wide range of HN with mass numbers A ≤ 89 and for orbital angular momenta ell Λ ≤ 4. We briefly review some of the relevant properties of A hypernuclei. These are nuclei Λ A Z with baryon number A in which a single Λ hyperon (baryon number = 1) is bound to an ordinary nucleus A Z consisting of A - 1 nucleons = Z protons + N neutrons. The Λ hyperon is neutral, has spin 1/2, strangeness S = -1, isospin I = O and a mass M Λ = 1116 MeV/c 2 . Although the Λ interacts with a nucleon, its interaction is only about half as strong as that between two nucleons, and thus very roughly V ΛN ∼ 0.5 V NN . As a result, the two-body ΛN system is unbound, and the lightest bound HN is the three-body hypertriton Λ 3 H in which the Λ is bound to a deuteron with the Λ-d separation energy being only ∼ 0.1 MeV corresponding to an exponential tail of radius ∼ 15 fm exclamation point In strong interactions the strangeness S is of course conserved, and the Λ is distinct from the nucleons. In a HN strangeness changes only in the weak decays of the Λ which can decay either via ''free'' pionic decay Λ → N + π or via induced decay Λ + N → N + N which is only possible in the presence of nucleons. Because of the small energy release the pionic decay is strongly suppressed in all but the lightest HN and the induced decay dominates. However, the weak decay lifetime ∼ 10 -10 s is in fact close to the lifetime of a free Λ. Since this is much longer than the strong interaction time ∼ 10 -22 s we can ignore the weak interactions when considering the binding of HN, just as for ordinary nuclei

Advancing Drug Discovery through Enhanced Free Energy Calculations.

Science.gov (United States)

Abel, Robert; Wang, Lingle; Harder, Edward D; Berne, B J; Friesner, Richard A

2017-07-18

, is potentially transformative in enabling hard to drug targets to be attacked, and in facilitating the development of superior compounds, in various dimensions, for a wide range of targets. More effective integration of FEP+ calculations into the drug discovery process will ensure that the results are deployed in an optimal fashion for yielding the best possible compounds entering the clinic; this is where the greatest payoff is in the exploitation of computer driven design capabilities. A key conclusion from the work described is the surprisingly robust and accurate results that are attainable within the conventional classical simulation, fixed charge paradigm. No doubt there are individual cases that would benefit from a more sophisticated energy model or dynamical treatment, and properties other than protein-ligand binding energies may be more sensitive to these approximations. We conclude that an inflection point in the ability of MD simulations to impact drug discovery has now been attained, due to the confluence of hardware and software development along with the formulation of "good enough" theoretical methods and models.

CRPA calculations for neutrino-nucleus scattering. From very low energies to the quasielastic peak

International Nuclear Information System (INIS)

Jachowicz, Natalie; Pandey, Vishvas; Martini, Marco; Gonzalez-Jimenez, Raul; Van Cuyck, Tom; Van Dessel, Nils

2016-01-01

We present continuum random phase approximation calculations (CRPA) for neutrino-induced quasielastic scattering off atomic nuclei. The validity of our formalism is checked by a careful confrontation of its results with semi-inclusive double-differential electron scattering data. We pay special attention to excitations in the giant resonance region. The CRPA is well-suited for the description of interactions in this energy range. We aim at providing a uniform description of one-nucleon knockout processes over the whole energy range from threshold to the quasielastic peak. Our calculations point to the fact that low-energy and giant-resonance excitations provide a non-negligible contribution to the interaction strength, especially at forward lepton-scattering angles. (author)

Tapping the zero-point energy as an energy source

International Nuclear Information System (INIS)

King, M.B.

1991-01-01

This paper reports that the hypothesis for tapping the zero-point energy (ZPE) arises by combining the theories of the ZPE with the theories of system self-organization. The vacuum polarization of atomic nuclei might allow their synchronous motion to activate a ZPE coherence. Experimentally observed plasma ion-acoustic anomalies as well as inventions utilizing cycloid ion motions may offer supporting evidence. The suggested experiment of rapidly circulating a charged plasma in a vortex ring might induce a sufficient zero-point energy interaction to manifest a gravitational anomaly. An invention utilizing abrupt E field rotation to create virtual charge exhibits excessive energy output

Calorific energy deposited by gamma radiations in a test reactor. Calorimetric measurements and calculations

International Nuclear Information System (INIS)

Mecheri, K.-F.

1977-01-01

The purpose of this work was to determine the calorific energy deposited by gamma radiations in the experimental devices irradiated in the test reactors of the Grenoble Nuclear Study Centre. A theoretical study briefly recalls to mind the various sorts of nuclear reactions that occur in a reactor, from the special angle of their ability to deposit calorific energy in the materials. A special study with the help of a graphite calorimeter made it possible to show the possible effect of the various parameters intervening in this energy absorption: the nature of the materials, their geometry, the spectrum of the incident gamma rays and the fact that the variation of this spectrum is due to the position of the measuring point with respect to the reactor core or to the presence of structures around the measuring instrument. The results of the calculations made with the help of the Mercury IV and ANISN codes are compared with those of the determinations in order to ascertain that very are adapted to the forecasts of energy deposition in the various materials. The conclusion was reached that in order to calculate with accuracy the depositifs of gamma energy in the experimental devices, it is necessary either to introduce the build-up calculation for the low energy photons, in the Mercury IV calculation code or to associate the DOT code to the ANISN calculation code [fr

DETERMINATION OF ANALYTICAL CALCULATION ERROR OF MAGNETIC FIELD OF HIGH-VOLTAGE CABLE LINES WITH TWO-POINT BONDED CABLE SHIELDS CAUSED BY NON-UNIFORM CURRENT DISTRIBUTION IN THE SHIELDS

Directory of Open Access Journals (Sweden)

M. I. Baranov

2017-06-01

Full Text Available Purpose. To obtain new calculation correlations, determining approximate energy dissipation and electric erosion of massive basic metallic electrodes in the high-voltage high-current air switchboard (HVCAS of atmospheric pressure, in-use in the bit chain of the high-voltage electrophysics setting (HVES with the powerful capacity store of energy (CSE. Methodology. Electrophysics bases of technique of high-voltage and large impulsive currents (LIC, scientific and technical bases of development and planning of high-voltage heavy-current impulsive electro-devices, including HVES and powerful CSE, and also methods of measuring in their bit chains of LIC of the microsecond temporal range. Results. On the basis of new engineering approach the results of calculation estimation of excretions energy and electric erosion of massive basic metallic electrodes are resulted in probed HVCAS. New correlations are obtained for the approximate calculation of thermal energy, selected in an impulsive air spark and on the workings surfaces of anode and cathode of HVCAS. It is entered and a new electrophysics concept, touching equivalent active resistance of impulsive air spark, is mathematically certain. New formulas are obtained for the approximate calculation of most depth of single round crater of destruction on the workings surfaces of basic metallic electrodes of HVCAS, and also mass of metal, thrown out magnetic pressure from this crater of destruction on the electrodes of switch for one electric discharge through them powerful CSE HVES. It is shown that the radius of the indicated single crater of destruction is approximately equal to the maximal radius of plasma channel of a spark discharge between a cathode and anode of HVCAS. The executed high-current experiments in the bit chain of HVES with powerful CSE validated row of the got and in-use calculation correlations for the estimation of energy dissipation and electric erosion of metallic electrodes in

Computational and the real energy performance of a single-family residential building in Poland – an attempt to compare: a case study

Directory of Open Access Journals (Sweden)

Kowalski Piotr

2017-01-01

Full Text Available The paper presents energy use for heating and ventilation (one of the energy performance components determined in three ways. A case of a single family building located near Wroclaw in Poland is analyzed. The first and the second variant are both computational and the third presents actual measured energy consumption. Computational variants are based on the Polish methodology for the EPC (the Energy Performance Certificate. This methodology is based on ‘the Energy Performance of Buildings Directive 2010/31/EU’. Energy use for heating and ventilation is calculated using monthly method presented in EN ISO 13790. In the first computational option standard input data (parameters such as indoor and outdoor air temperature etc. are taken from standards and regulations are implemented. In the second variant this input data are partially taken from measurements. The results of energy use from both computational variants are compared to the actual measured energy consumption. On the basis of this comparison the influence of three factors: solar radiation heat gains, building air tightness and the SCOP of the heat pump on energy use calculations are analyzed. Conclusions aim to point the differences between them and the actual energy consumption.

Calculation of electron and isotopes dose point kernels with FLUKA Monte Carlo code for dosimetry in nuclear medicine therapy.

Science.gov (United States)

Botta, F; Mairani, A; Battistoni, G; Cremonesi, M; Di Dia, A; Fassò, A; Ferrari, A; Ferrari, M; Paganelli, G; Pedroli, G; Valente, M

2011-07-01

The calculation of patient-specific dose distribution can be achieved by Monte Carlo simulations or by analytical methods. In this study, FLUKA Monte Carlo code has been considered for use in nuclear medicine dosimetry. Up to now, FLUKA has mainly been dedicated to other fields, namely high energy physics, radiation protection, and hadrontherapy. When first employing a Monte Carlo code for nuclear medicine dosimetry, its results concerning electron transport at energies typical of nuclear medicine applications need to be verified. This is commonly achieved by means of calculation of a representative parameter and comparison with reference data. Dose point kernel (DPK), quantifying the energy deposition all around a point isotropic source, is often the one. FLUKA DPKS have been calculated in both water and compact bone for monoenergetic electrons (10-3 MeV) and for beta emitting isotopes commonly used for therapy (89Sr, 90Y, 131I 153Sm, 177Lu, 186Re, and 188Re). Point isotropic sources have been simulated at the center of a water (bone) sphere, and deposed energy has been tallied in concentric shells. FLUKA outcomes have been compared to PENELOPE v.2008 results, calculated in this study as well. Moreover, in case of monoenergetic electrons in water, comparison with the data from the literature (ETRAN, GEANT4, MCNPX) has been done. Maximum percentage differences within 0.8.RCSDA and 0.9.RCSDA for monoenergetic electrons (RCSDA being the continuous slowing down approximation range) and within 0.8.X90 and 0.9.X90 for isotopes (X90 being the radius of the sphere in which 90% of the emitted energy is absorbed) have been computed, together with the average percentage difference within 0.9.RCSDA and 0.9.X90 for electrons and isotopes, respectively. Concerning monoenergetic electrons, within 0.8.RCSDA (where 90%-97% of the particle energy is deposed), FLUKA and PENELOPE agree mostly within 7%, except for 10 and 20 keV electrons (12% in water, 8.3% in bone). The

Hubbard-U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations

DEFF Research Database (Denmark)

Patrick, Christopher; Thygesen, Kristian Sommer

2016-01-01

In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we...... investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transitionmetal compounds ZnS, TiO2, and NiO.We find that the RPA lattice constants are essentially independent of U, despite large changes...... in the underlying electronic structure. We further demonstrate that the non-selfconsistent RPA total energies of these materials have minima at nonzero U. Our RPA calculations find the rutile phase of TiO2 to be more stable than anatase independent of U, a result which is consistent with experiments...

Computed potential energy surfaces for chemical reactions

Science.gov (United States)

Walch, Stephen P.

1988-01-01

The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.

Spent Fuel Pool Dose Rate Calculations Using Point Kernel and Hybrid Deterministic-Stochastic Shielding Methods

International Nuclear Information System (INIS)

Matijevic, M.; Grgic, D.; Jecmenica, R.

2016-01-01

This paper presents comparison of the Krsko Power Plant simplified Spent Fuel Pool (SFP) dose rates using different computational shielding methodologies. The analysis was performed to estimate limiting gamma dose rates on wall mounted level instrumentation in case of significant loss of cooling water. The SFP was represented with simple homogenized cylinders (point kernel and Monte Carlo (MC)) or cuboids (MC) using uranium, iron, water, and dry-air as bulk region materials. The pool is divided on the old and new section where the old one has three additional subsections representing fuel assemblies (FAs) with different burnup/cooling time (60 days, 1 year and 5 years). The new section represents the FAs with the cooling time of 10 years. The time dependent fuel assembly isotopic composition was calculated using ORIGEN2 code applied to the depletion of one of the fuel assemblies present in the pool (AC-29). The source used in Microshield calculation is based on imported isotopic activities. The time dependent photon spectra with total source intensity from Microshield multigroup point kernel calculations was then prepared for two hybrid deterministic-stochastic sequences. One is based on SCALE/MAVRIC (Monaco and Denovo) methodology and another uses Monte Carlo code MCNP6.1.1b and ADVANTG3.0.1. code. Even though this model is a fairly simple one, the layers of shielding materials are thick enough to pose a significant shielding problem for MC method without the use of effective variance reduction (VR) technique. For that purpose the ADVANTG code was used to generate VR parameters (SB cards in SDEF and WWINP file) for MCNP fixed-source calculation using continuous energy transport. ADVATNG employs a deterministic forward-adjoint transport solver Denovo which implements CADIS/FW-CADIS methodology. Denovo implements a structured, Cartesian-grid SN solver based on the Koch-Baker-Alcouffe parallel transport sweep algorithm across x-y domain blocks. This was first

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

Directory of Open Access Journals (Sweden)

Soleyman Majidi

Full Text Available In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone–Wales (SW defects in SnC nanosheets by using density-functional theory (DFT. We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV. Keywords: SnC nanosheets, Density-functional theory, First-principles calculations, Electronic density of states, Band gap

Third single energy market package of the EU Commission

International Nuclear Information System (INIS)

Heller, W.

2008-01-01

In adopting the so-called Third Single Energy Market Package on September 9, 2007, the European Commission has initiated a comprehensive reform of the single energy market. The main item of the package is the separation of generation and supply from the transmission grids and transport networks in the electricity and gas sectors (ownership unbundling), an approach favored by the Commission. On the other hand, the Commission wants to advance protection of the European market in case firms from third countries, to the extent in which they do not comply with the EU unbundling requirements, would want to assume control over an EU grid or network. The key points of the package are presented. The legal and entrepreneurial ramifications are discussed, for instance, under the aspect of protection of ownership, and concrete as well as potential concerns about ownership unbundling are voiced. (orig.)

PKI, Gamma Radiation Reactor Shielding Calculation by Point-Kernel Method

International Nuclear Information System (INIS)

Li Chunhuai; Zhang Liwu; Zhang Yuqin; Zhang Chuanxu; Niu Xihua

1990-01-01

1 - Description of program or function: This code calculates radiation shielding problem of gamma-ray in geometric space. 2 - Method of solution: PKI uses a point kernel integration technique, describes radiation shielding geometric space by using geometric space configuration method and coordinate conversion, and makes use of calculation result of reactor primary shielding and flow regularity in loop system for coolant

Calculation of high-dimensional fission-fusion potential-energy surfaces in the SHE region

International Nuclear Information System (INIS)

Moeller, Peter; Sierk, Arnold J.; Ichikawa, Takatoshi; Iwamoto, Akira

2004-01-01

We calculate in a macroscopic-microscopic model fission-fusion potential-energy surfaces relevant to the analysis of heavy-ion reactions employed to form heavy-element evaporation residues. We study these multidimensional potential-energy surfaces both inside and outside the touching point.Inside the point of contact we define the potential on a multi-million-point grid in 5D deformation space where elongation, merging projectile and target spheroidal shapes, neck radius and projectile/target mass asymmetry are independent shape variables. The same deformation space and the corresponding potential-energy surface also describe the shape evolution from the nuclear ground-state to separating fragments in fission, and the fast-fission trajectories in incomplete fusion.For separated nuclei we study the macroscopic-microscopic potential energy, that is the ''collision surface'' between a spheroidally deformed target and a spheroidally deformed projectile as a function of three coordinates which are: the relative location of the projectile center-of-mass with respect to the target center-of-mass and the spheroidal deformations of the target and the projectile. We limit our study to the most favorable relative positions of target and projectile, namely that the symmetry axes of the target and projectile are collinear

Guidelines for the analysis of free energy calculations.

Science.gov (United States)

Klimovich, Pavel V; Shirts, Michael R; Mobley, David L

2015-05-01

Free energy calculations based on molecular dynamics simulations show considerable promise for applications ranging from drug discovery to prediction of physical properties and structure-function studies. But these calculations are still difficult and tedious to analyze, and best practices for analysis are not well defined or propagated. Essentially, each group analyzing these calculations needs to decide how to conduct the analysis and, usually, develop its own analysis tools. Here, we review and recommend best practices for analysis yielding reliable free energies from molecular simulations. Additionally, we provide a Python tool, alchemical-analysis.py, freely available on GitHub as part of the pymbar package (located at http://github.com/choderalab/pymbar), that implements the analysis practices reviewed here for several reference simulation packages, which can be adapted to handle data from other packages. Both this review and the tool covers analysis of alchemical calculations generally, including free energy estimates via both thermodynamic integration and free energy perturbation-based estimators. Our Python tool also handles output from multiple types of free energy calculations, including expanded ensemble and Hamiltonian replica exchange, as well as standard fixed ensemble calculations. We also survey a range of statistical and graphical ways of assessing the quality of the data and free energy estimates, and provide prototypes of these in our tool. We hope this tool and discussion will serve as a foundation for more standardization of and agreement on best practices for analysis of free energy calculations.

Casimir Energy of the Nambu-Goto String with Gauss-Bonnet Term and Point-Like Masses at the Ends

Science.gov (United States)

Hadasz, Leszek

1999-09-01

We calculate the Casimir energy of the rotating Nambu-Goto string with the Gauss-Bonnet term in the action and point-like masses at the ends. This energy turns out to be negative for every values of the parameters of the model.

Casimir Energy of the Nambu-Goto String with Gauss-Bonnet Term and Point-Like Masses at the Ends

International Nuclear Information System (INIS)

Hadasz, L.

1999-01-01

We calculate the Casimir energy of the rotating Nambu-Goto string with the Gauss-Bonnet term in the action and point-like masses at the ends. This energy turns out to be negative for every values of the parameters of the model. (author)

Systematics of intermediate-energy single-nucleon removal cross sections

Science.gov (United States)

Tostevin, J. A.; Gade, A.

2014-11-01

There is now a large and increasing body of experimental data and theoretical analyses for reactions that remove a single nucleon from an intermediate-energy beam of neutron- or proton-rich nuclei. In each such measurement, one obtains the inclusive cross section for the population of all bound final states of the mass A -1 reaction residue. These data, from different regions of the nuclear chart, and that involve weakly and strongly bound nucleons, are compared with theoretical expectations. These calculations include an approximate treatment of the reaction dynamics and shell-model descriptions of the projectile initial state, the bound final states of the residues, and the single-particle strengths computed from their overlap functions. The results are discussed in the light of recent data, more exclusive tests of the eikonal dynamical description, and calculations that take input from more microscopic nuclear structure models.

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

International Nuclear Information System (INIS)

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

2006-01-01

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

Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles

International Nuclear Information System (INIS)

H. H. Farrell; C. D. Van Siclen

2007-01-01

Current models for the cohesive energy of nanoparticles generally predict a linear dependence on the inverse particle diameter for spherical clusters, or, equivalently, on the inverse of the cube root of the number of atoms in the cluster. Although this is generally true for metals, we find that for the group IV semiconductors, C, Si and Ge, this linear dependence does not hold. Instead, using first principles, density functional theory calculations to calculate the binding energy of these materials, we find a quadratic dependence on the inverse of the particle size. Similar results have also been obtained for the metallic group IV elements Sn and Pb. This is in direct contradiction to current assumptions. Further, as a consequence of this quadratic behavior, the vapor pressure of semiconductor nanoparticles rises more slowly with decreasing size than would be expected. In addition, the melting point of these nanoparticles will experience less suppression than experienced by metal nanoparticles with comparable bulk binding energies. This non-linearity also affects sintering or Ostwald ripening behavior of these nanoparticles as well as other physical properties that depend on the nanoparticle binding energy. The reason for this variation in size dependence involves the covalent nature of the bonding in semiconductors, and even in the 'poor' metals. Therefore, it is expected that this result will hold for compound semiconductors as well as the elemental semiconductors

Virtual substitution scan via single-step free energy perturbation.

Science.gov (United States)

Chiang, Ying-Chih; Wang, Yi

2016-02-05

With the rapid expansion of our computing power, molecular dynamics (MD) simulations ranging from hundreds of nanoseconds to microseconds or even milliseconds have become increasingly common. The majority of these long trajectories are obtained from plain (vanilla) MD simulations, where no enhanced sampling or free energy calculation method is employed. To promote the 'recycling' of these trajectories, we developed the Virtual Substitution Scan (VSS) toolkit as a plugin of the open-source visualization and analysis software VMD. Based on the single-step free energy perturbation (sFEP) method, VSS enables the user to post-process a vanilla MD trajectory for a fast free energy scan of substituting aryl hydrogens by small functional groups. Dihedrals of the functional groups are sampled explicitly in VSS, which improves the performance of the calculation and is found particularly important for certain groups. As a proof-of-concept demonstration, we employ VSS to compute the solvation free energy change upon substituting the hydrogen of a benzene molecule by 12 small functional groups frequently considered in lead optimization. Additionally, VSS is used to compute the relative binding free energy of four selected ligands of the T4 lysozyme. Overall, the computational cost of VSS is only a fraction of the corresponding multi-step FEP (mFEP) calculation, while its results agree reasonably well with those of mFEP, indicating that VSS offers a promising tool for rapid free energy scan of small functional group substitutions. This article is protected by copyright. All rights reserved. © 2016 Wiley Periodicals, Inc.

Formation Energies of Native Point Defects in Strained layer Superlattices (Postprint)

Science.gov (United States)

2017-06-05

1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law , no...Hamiltonian, tight-binding Hamiltonian, and Green’s function techniques to obtain energy levels arising from native point defects (NPDs) in InAs-GaSb and...GaSb systems and 2 designs of InAs-InAs 0.7 Sb 0.3 systems lattice matched to GaSb substrate. The calculated defect levels not only agree well with

A theoretical analysis of the accuracy of single-energy CT bone-mineral measurements

International Nuclear Information System (INIS)

Crawley, E.O.; Evans, W.D.; Owen, G.M.

1988-01-01

A relationship has been derived between the in vivo concentration of calcium hydroxyapatite and the in vitro concentration of K 2 HPO 4 solution in a single-energy quantitative computed tomography (QCT) bone-mineral determination. Under certain simplifying assumptions this relationship is linear. The gradient term has been calculated as a function of scanner effective energy using the measured variation of solvent water density with K 2 HPO 4 concentration; it ranges from 1.17 at 60 keV to 1.21 at 80 keV. The intercept term has been calculated as a function of effective energy, patient age and trabecular bone volume (TBV) by modelling the constituents of whole trabecular bone and using published normal composition data. It varies from about 15 to 25 mg cm -3 at an effective energy of 70 keV and within a TBV range of 5 to 20%. This intercept term may be used as an additive correction which improves the accuracy of single-energy QCT results without significant loss of precision. However, the method is limited by the uncertainties of tissue composition in an individual patient. (author)

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.

Science.gov (United States)

Horn, Paul R; Head-Gordon, Martin

2016-02-28

In energy decomposition analysis (EDA) of intermolecular interactions calculated via density functional theory, the initial supersystem wavefunction defines the so-called "frozen energy" including contributions such as permanent electrostatics, steric repulsions, and dispersion. This work explores the consequences of the choices that must be made to define the frozen energy. The critical choice is whether the energy should be minimized subject to the constraint of fixed density. Numerical results for Ne2, (H2O)2, BH3-NH3, and ethane dissociation show that there can be a large energy lowering associated with constant density orbital relaxation. By far the most important contribution is constant density inter-fragment relaxation, corresponding to charge transfer (CT). This is unwanted in an EDA that attempts to separate CT effects, but it may be useful in other contexts such as force field development. An algorithm is presented for minimizing single determinant energies at constant density both with and without CT by employing a penalty function that approximately enforces the density constraint.

Program TOTELA calculating basic cross sections in intermediate energy region by using systematics

International Nuclear Information System (INIS)

Fukahori, Tokio; Niita, Koji

2000-01-01

Program TOTELA can calculate neutron- and proton-induced total, elastic scattering and reaction cross sections and angular distribution of elastic scattering in the intermediate energy region from 20 MeV to 3 GeV. The TOTELA adopts the systematics modified from that by Pearlstein to reproduce the experimental data and LA150 evaluation better. The calculated results compared with experimental data and LA150 evaluation are shown in figures. The TOTELA results can reproduce those data almost well. The TOTELA was developed to fill the lack of experimental data of above quantities in the intermediate energy region and to use for production of JENDL High Energy File. In the case that there is no experimental data of above quantities, the optical model parameters can be fitted by using TOTELA results. From this point of view, it is also useful to compare the optical model calculation by using RIPL with TOTELA results, in order to verify the parameter quality. Input data of TOTELA is only atomic and mass numbers of incident particle and target nuclide and input/output file names. The output of TOTELA calculation is in ENDF-6 format used in the intermediate energy nuclear data files. It is easy to modify the main routine by users. Details are written in each subroutine and main routine

ptchg: A FORTRAN program for point-charge calculations of electric field gradients (EFGs)

Science.gov (United States)

Spearing, Dane R.

1994-05-01

ptchg, a FORTRAN program, has been developed to calculate electric field gradients (EFG) around an atomic site in crystalline solids using the point-charge direct-lattice summation method. It uses output from the crystal structure generation program Atoms as its input. As an application of ptchg, a point-charge calculation of the EFG quadrupolar parameters around the oxygen site in SiO 2 cristobalite is demonstrated. Although point-charge calculations of electric field gradients generally are limited to ionic compounds, the computed quadrupolar parameters around the oxygen site in SiO 2 cristobalite, a highly covalent material, are in good agreement with the experimentally determined values from nuclear magnetic resonance (NMR) spectroscopy.

Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions.

Science.gov (United States)

Mielke, Steven L; Dinpajooh, Mohammadhasan; Siepmann, J Ilja; Truhlar, Donald G

2013-01-07

We present a procedure to calculate ensemble averages, thermodynamic derivatives, and coordinate distributions by effective classical potential methods. In particular, we consider the displaced-points path integral (DPPI) method, which yields exact quantal partition functions and ensemble averages for a harmonic potential and approximate quantal ones for general potentials, and we discuss the implementation of the new procedure in two Monte Carlo simulation codes, one that uses uncorrelated samples to calculate absolute free energies, and another that employs Metropolis sampling to calculate relative free energies. The results of the new DPPI method are compared to those from accurate path integral calculations as well as to results of two other effective classical potential schemes for the case of an isolated water molecule. In addition to the partition function, we consider the heat capacity and expectation values of the energy, the potential energy, the bond angle, and the OH distance. We also consider coordinate distributions. The DPPI scheme performs best among the three effective potential schemes considered and achieves very good accuracy for all of the properties considered. A key advantage of the effective potential schemes is that they display much lower statistical sampling variances than those for accurate path integral calculations. The method presented here shows great promise for including quantum effects in calculations on large systems.

Influence of simulation assumptions and input parameters on energy balance calculations of residential buildings

International Nuclear Information System (INIS)

Dodoo, Ambrose; Tettey, Uniben Yao Ayikoe; Gustavsson, Leif

2017-01-01

In this study, we modelled the influence of different simulation assumptions on energy balances of two variants of a residential building, comprising the building in its existing state and with energy-efficient improvements. We explored how selected parameter combinations and variations affect the energy balances of the building configurations. The selected parameters encompass outdoor microclimate, building thermal envelope and household electrical equipment including technical installations. Our modelling takes into account hourly as well as seasonal profiles of different internal heat gains. The results suggest that the impact of parameter interactions on calculated space heating of buildings is somewhat small and relatively more noticeable for an energy-efficient building in contrast to a conventional building. We find that the influence of parameters combinations is more apparent as more individual parameters are varied. The simulations show that a building's calculated space heating demand is significantly influenced by how heat gains from electrical equipment are modelled. For the analyzed building versions, calculated final energy for space heating differs by 9–14 kWh/m"2 depending on the assumed energy efficiency level for electrical equipment. The influence of electrical equipment on calculated final space heating is proportionally more significant for an energy-efficient building compared to a conventional building. This study shows the influence of different simulation assumptions and parameter combinations when varied simultaneously. - Highlights: • Energy balances are modelled for conventional and efficient variants of a building. • Influence of assumptions and parameter combinations and variations are explored. • Parameter interactions influence is apparent as more single parameters are varied. • Calculated space heating demand is notably affected by how heat gains are modelled.

Gravitational Zero Point Energy induces Physical Observables

OpenAIRE

Garattini, Remo

2010-01-01

We consider the contribution of Zero Point Energy on the induced Cosmological Constant and on the induced Electric/Magnetic charge in absence of matter fields. The method is applicable to every spherically symmetric background. Extensions to a generic $f(R) $ theory are also allowed. Only the graviton appears to be fundamental to the determination of Zero Point Energy.

Laser-induced single point nanowelding of silver nanowires

Energy Technology Data Exchange (ETDEWEB)

Dai, Shuowei; Li, Qiang, E-mail: qiangli@zju.edu.cn; Liu, Guoping; Yang, Hangbo; Yang, Yuanqing; Zhao, Ding; Wang, Wei; Qiu, Min, E-mail: minqiu@zju.edu.cn [State Key Laboratory of Modern Optical Instrumentation, College of Optical Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

2016-03-21

Nanowelding of nanomaterials opens up an emerging set of applications in transparent conductors, thin-film solar cells, nanocatalysis, cancer therapy, and nanoscale patterning. Single point nanowelding (SPNW) is highly demanded for building complex nanostructures. In this letter, the precise control of SPNW of silver nanowires is explored in depth, where the nanowelding is laser-induced through the plasmonic resonance enhanced photothermal effect. It is shown that the illumination position is a critical factor for the nanowelding process. As an example of performance enhancement, output at wire end can be increased by 65% after welding for a plasmonic nanocoupler. Thus, single point nanowelding technique shows great potentials for high-performance electronic and photonic devices based on nanowires, such as nanoelectronic circuits and plasmonic nanodevices.

Laser-induced single point nanowelding of silver nanowires

International Nuclear Information System (INIS)

Dai, Shuowei; Li, Qiang; Liu, Guoping; Yang, Hangbo; Yang, Yuanqing; Zhao, Ding; Wang, Wei; Qiu, Min

2016-01-01

Nanowelding of nanomaterials opens up an emerging set of applications in transparent conductors, thin-film solar cells, nanocatalysis, cancer therapy, and nanoscale patterning. Single point nanowelding (SPNW) is highly demanded for building complex nanostructures. In this letter, the precise control of SPNW of silver nanowires is explored in depth, where the nanowelding is laser-induced through the plasmonic resonance enhanced photothermal effect. It is shown that the illumination position is a critical factor for the nanowelding process. As an example of performance enhancement, output at wire end can be increased by 65% after welding for a plasmonic nanocoupler. Thus, single point nanowelding technique shows great potentials for high-performance electronic and photonic devices based on nanowires, such as nanoelectronic circuits and plasmonic nanodevices.

Conversion of zero point energy into high-energy photons

Energy Technology Data Exchange (ETDEWEB)

Ivlev, B. I. [Universidad Autonoma de San Luis Potosi, Instituto de Fisica, Av. Manuel Nava No. 6, Zona Universitaria, 78290 San Luis Potosi, SLP (Mexico)

2016-11-01

An unusual phenomenon, observed in experiments is studied. X-ray laser bursts of keV energy are emitted from a metal where long-living states, resulting in population inversion, are totally unexpected. Anomalous electron-photon states are revealed to be formed inside the metal. These states are associated with narrow, 10{sup -11} cm, potential well created by the local reduction of zero point electromagnetic energy. In contrast to analogous van der Waals potential well, leading to attraction of two hydrogen atoms, the depth of the anomalous well is on the order of 1 MeV. The states in that well are long-living which results in population inversion and subsequent laser generation observed. The X-ray emission, occurring in transitions to lower levels, is due to the conversion of zero point electromagnetic energy. (Author)

Single and double ionization of helium by high-energy photon impact

International Nuclear Information System (INIS)

Andersson, L.R.; Burgdoerfer, J.

1993-01-01

Production of singly and doubly charged helium ions by impact of keV photons is studied. The ratio R ph = σ ph ++ /σ ph + for photoabsorption is calculated in the photon-energy range 2--18 keV using correlated initial- and final- state wave functions. Extrapolation towards symptotic photon energies yields R ph (ω → ∞) = 1.66% in agreement with previous predictions. Ionization due to Compton scattering, which becomes comparable to photoabsorption above ω ∼ 3 keV, is discussed

Calculating Free Energies Using Average Force

Science.gov (United States)

Darve, Eric; Pohorille, Andrew; DeVincenzi, Donald L. (Technical Monitor)

2001-01-01

A new, general formula that connects the derivatives of the free energy along the selected, generalized coordinates of the system with the instantaneous force acting on these coordinates is derived. The instantaneous force is defined as the force acting on the coordinate of interest so that when it is subtracted from the equations of motion the acceleration along this coordinate is zero. The formula applies to simulations in which the selected coordinates are either unconstrained or constrained to fixed values. It is shown that in the latter case the formula reduces to the expression previously derived by den Otter and Briels. If simulations are carried out without constraining the coordinates of interest, the formula leads to a new method for calculating the free energy changes along these coordinates. This method is tested in two examples - rotation around the C-C bond of 1,2-dichloroethane immersed in water and transfer of fluoromethane across the water-hexane interface. The calculated free energies are compared with those obtained by two commonly used methods. One of them relies on determining the probability density function of finding the system at different values of the selected coordinate and the other requires calculating the average force at discrete locations along this coordinate in a series of constrained simulations. The free energies calculated by these three methods are in excellent agreement. The relative advantages of each method are discussed.

A computational framework for automation of point defect calculations

International Nuclear Information System (INIS)

Goyal, Anuj; Gorai, Prashun; Peng, Haowei

2017-01-01

We have developed a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory. Furthermore, the framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. This package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

First principles calculation of point defects and mobility degradation in bulk AlSb for radiation detection application

International Nuclear Information System (INIS)

Lordi, V; Aberg, D; Erhart, P; Wu, K J

2007-01-01

The development of high resolution, room temperature semiconductor radiation detectors requires the introduction of materials with increased carrier mobility-lifetime (μτ) product, while having a band gap in the 1.4-2.2 eV range. AlSb is a promising material for this application. However, systematic improvements in the material quality are necessary to achieve an adequate μτ product. We are using a combination of simulation and experiment to develop a fundamental understanding of the factors which affect detector material quality. First principles calculations are used to study the microscopic mechanisms of mobility degradation from point defects and to calculate the intrinsic limit of mobility from phonon scattering. We use density functional theory (DFT) to calculate the formation energies of native and impurity point defects, to determine their equilibrium concentrations as a function of temperature and charge state. Perturbation theory via the Born approximation is coupled with Boltzmann transport theory to calculate the contribution toward mobility degradation of each type of point defect, using DFT-computed carrier scattering rates. A comparison is made to measured carrier concentrations and mobilities from AlSb crystals grown in our lab. We find our predictions in good quantitative agreement with experiment, allowing optimized annealing conditions to be deduced. A major result is the determination of oxygen impurity as a severe mobility killer, despite the ability of oxygen to compensation dope AlSb and reduce the net carrier concentration. In this case, increased resistivity is not a good indicator of improved material performance, due to the concomitant sharp reduction in μτ

Zero-point energy in early quantum theory

International Nuclear Information System (INIS)

Milonni, P.W.; Shih, M.-L.

1991-01-01

In modern physics the vacuum is not a tranquil void but a quantum state with fluctuations having observable consequences. The present concept of the vacuum has its roots in the zero-point energy of harmonic oscillators and the electromagnetic field, and arose before the development of the formalism of quantum mechanics. This article discusses these roots in the blackbody research of Planck and Einstein in 1912--1913, and the relation to Bose--Einstein statistics and the first indication of wave--particle duality uncovered by Einstein's fluctuation formula. Also considered are the Einstein--Stern theory of specific heats, which invoked zero-point energy in a way which turned out to be incorrect, and the experimental implications of zero-point energy recognized by Mulliken and Debye in vibrational spectroscopy and x-ray diffraction

Scission-point model of nuclear fission based on deformed-shell effects

International Nuclear Information System (INIS)

Wilkins, B.D.; Steinberg, E.P.; Chasman, R.R.

1976-01-01

A static model of nuclear fission is proposed based on the assumption of statistical equilibrium among collective degrees of freedom at the scission point. The relative probabilities of formation of complementary fission fragment pairs are determined from the relative potential energies of a system of two nearly touching, coaxial spheroids with quadrupole deformations. The total potential energy of the system at the scission point is calculated as the sum of liquid-drop and shell- and pairing-correction terms for each spheroid, and Coulomb and nuclear potential terms describing the interaction between them. The fissioning system at the scission point is characterized by three parameters: the distance between the tips of the spheroids (d), the intrinsic excitation energy of the fragments (tau/sub int/), and a collective temperature (T/sub coll/). No attempt is made to adjust these parameters to give optimum fits to experimental data, but rather, a single choice of values for d, tau/sub int/, and T/sub coll/ is used in the calculations for all fissioning systems. The general trends of the distributions of mass, nuclear charge, and kinetic energy in the fission of a wide range of nuclides from Po to Fm are well reproduced in the calculations. The major influence of the deformed-shell corrections for neutrons is indicated and provides a convenient framework for the interpretation of observed trends in the data and for the prediction of new results. The scission-point configurations derived from the model provide an interpretation of the ''saw-tooth'' neutron emission curve as well as previously unexplained observations on the variation of TKE for isotopes of U, Pu, Cm, and Cf; structure in the width of total kinetic energy release as a function of fragment mass ratio; and a difference in threshold energies for symmetric and asymmetric mass splits in the fission of Ra and Ac isotopes

An elevated neutrophil-lymphocyte ratio is associated with adverse outcomes following single time-point paracetamol (acetaminophen) overdose: a time-course analysis.

Science.gov (United States)

Craig, Darren G; Kitto, Laura; Zafar, Sara; Reid, Thomas W D J; Martin, Kirsty G; Davidson, Janice S; Hayes, Peter C; Simpson, Kenneth J

2014-09-01

The innate immune system is profoundly dysregulated in paracetamol (acetaminophen)-induced liver injury. The neutrophil-lymphocyte ratio (NLR) is a simple bedside index with prognostic value in a number of inflammatory conditions. To evaluate the prognostic accuracy of the NLR in patients with significant liver injury following single time-point and staggered paracetamol overdoses. Time-course analysis of 100 single time-point and 50 staggered paracetamol overdoses admitted to a tertiary liver centre. Timed laboratory samples were correlated with time elapsed after overdose or admission, respectively, and the NLR was calculated. A total of 49/100 single time-point patients developed hepatic encephalopathy (HE). Median NLRs were higher at both 72 (P=0.0047) and 96 h after overdose (P=0.0041) in single time-point patients who died or were transplanted. Maximum NLR values by 96 h were associated with increasing HE grade (P=0.0005). An NLR of more than 16.7 during the first 96 h following overdose was independently associated with the development of HE [odds ratio 5.65 (95% confidence interval 1.67-19.13), P=0.005]. Maximum NLR values by 96 h were strongly associated with the requirement for intracranial pressure monitoring (Pparacetamol overdoses. Future studies should assess the value of incorporating the NLR into existing prognostic and triage indices of single time-point paracetamol overdose.

GAMMA-CLOUD: a computer code for calculating gamma-exposure due to a radioactive cloud released from a point source

Energy Technology Data Exchange (ETDEWEB)

Sugimoto, O [Chugoku Electric Power Co. Inc., Hiroshima (Japan); Sawaguchi, Y; Kaneko, M

1979-03-01

A computer code, designated GAMMA-CLOUD, has been developed by specialists of electric power companies to meet requests from the companies to have a unified means of calculating annual external doses from routine releases of radioactive gaseous effluents from nuclear power plants, based on the Japan Atomic Energy Commission's guides for environmental dose evaluation. GAMMA-CLOUD is written in FORTRAN language and its required capacity is less than 100 kilobytes. The average ..gamma..-exposure at an observation point can be calculated within a few minutes with comparable precision to other existing codes.

A dissipated energy comparison to evaluate fatigue resistance using 2-point bending

Directory of Open Access Journals (Sweden)

Cinzia Maggiore

2014-02-01

Full Text Available Fatigue is the main failure mode in pavement engineering. Typically, micro-cracks originate at the bottom of asphalt concrete layer due to horizontal tensile strains. Micro-cracks start to propagate towards the upper layers under repeated loading which can lead to pavement failure. Different methods are usually used to describe fatigue behavior in asphalt materials such as: phenomenological approach, fracture mechanics approach and dissipated energy approach. This paper presents a comparison of fatigue resistances calculated for different dissipated energy models using 2-point bending (2PB at IFSTTAR in Nantes. 2PB tests have been undertaken under different loading and environmental conditions in order to evaluate the properties of the mixtures (stiffness, dissipated energy, fatigue life and healing effect.

Coupling-reducing k-points for photonic crystal fibre calculations

DEFF Research Database (Denmark)

Albertsen, Maja; Lægsgaard, Jesper; Barkou Libori, Stig Eigil

2003-01-01

When describing localized electromagnetic modes in dielectric waveguides by the planewave method, a supercell geometry must necessarily be adopted. We demonstrate in the present work that the convergence of the calculations with respect to supercell size depends strongly on the choice of the tran......When describing localized electromagnetic modes in dielectric waveguides by the planewave method, a supercell geometry must necessarily be adopted. We demonstrate in the present work that the convergence of the calculations with respect to supercell size depends strongly on the choice...... of the transverse Bloch wave vector, k. We describe a method to derive k-points that minimize the coupling between repeated images of the guided modes in real space. Calculations have been done for a quadratic and a triangular photonic crystal fiber structure. With the new coupling reducing (CR) k...

Lorentz invariance and the zero-point stress-energy tensor

OpenAIRE

Visser, Matt

2016-01-01

Some 65 years ago (1951) Wolfgang Pauli noted that the net zero-point energy density could be set to zero by a carefully fine-tuned cancellation between bosons and fermions. In the current article I will argue in a slightly different direction: The zero-point energy density is only one component of the zero-point stress energy tensor, and it is this tensor quantity that is in many ways the more fundamental object of interest. I shall demonstrate that Lorentz invariance of the zero-point stres...

Zero-point energy of confined fermions

International Nuclear Information System (INIS)

Milton, K.A.

1980-01-01

A closed form for the reduced Green's function of massless fermions in the interior of a spherical bag is obtained. In terms of this Green's function, the corresponding zero-point or Casimir energy is computed. It is proposed that a resulting quadratic divergence can be absorbed by renormalizing a suitable parameter in the bag model (that is, absorbed by a contact term). The residual Casimir stress is attractive, but smaller than the repulsive Casimir stress of gluons in the model. The result for the total zero-point energy is in substantial disagreement with bag model phenomenological values

Multi-scale calculation based on dual domain material point method combined with molecular dynamics

Energy Technology Data Exchange (ETDEWEB)

Dhakal, Tilak Raj [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

2017-02-27

This dissertation combines the dual domain material point method (DDMP) with molecular dynamics (MD) in an attempt to create a multi-scale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically non-equilibrium state, and conventional constitutive relations are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a MD simulation of a group of atoms surrounding the material point. Rather than restricting the multi-scale simulation in a small spatial region, such as phase interfaces, or crack tips, this multi-scale method can be used to consider non-equilibrium thermodynamic e ects in a macroscopic domain. This method takes advantage that the material points only communicate with mesh nodes, not among themselves; therefore MD simulations for material points can be performed independently in parallel. First, using a one-dimensional shock problem as an example, the numerical properties of the original material point method (MPM), the generalized interpolation material point (GIMP) method, the convected particle domain interpolation (CPDI) method, and the DDMP method are investigated. Among these methods, only the DDMP method converges as the number of particles increases, but the large number of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO⁺(H₂O) cluster using accurate potential energy and dipole moment surfaces.

Science.gov (United States)

Homayoon, Zahra

2014-09-28

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) cluster is reported. The PES is based on fitting of roughly 32,000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO(+)(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

Science.gov (United States)

Homayoon, Zahra

2014-09-01

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

International Nuclear Information System (INIS)

Homayoon, Zahra

2014-01-01

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO + (H 2 O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO + (H 2 O) and NO + (D 2 O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO + (H 2 O) and NO + (D 2 O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO + (H 2 O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing

Point-source and diffuse high-energy neutrino emission from Type IIn supernovae

Science.gov (United States)

Petropoulou, M.; Coenders, S.; Vasilopoulos, G.; Kamble, A.; Sironi, L.

2017-09-01

Type IIn supernovae (SNe), a rare subclass of core collapse SNe, explode in dense circumstellar media that have been modified by the SNe progenitors at their last evolutionary stages. The interaction of the freely expanding SN ejecta with the circumstellar medium gives rise to a shock wave propagating in the dense SN environment, which may accelerate protons to multi-PeV energies. Inelastic proton-proton collisions between the shock-accelerated protons and those of the circumstellar medium lead to multimessenger signatures. Here, we evaluate the possible neutrino signal of Type IIn SNe and compare with IceCube observations. We employ a Monte Carlo method for the calculation of the diffuse neutrino emission from the SN IIn class to account for the spread in their properties. The cumulative neutrino emission is found to be ˜10 per cent of the observed IceCube neutrino flux above 60 TeV. Type IIn SNe would be the dominant component of the diffuse astrophysical flux, only if 4 per cent of all core collapse SNe were of this type and 20-30 per cent of the shock energy was channeled to accelerated protons. Lower values of the acceleration efficiency are accessible by the observation of a single Type IIn SN as a neutrino point source with IceCube using up-going muon neutrinos. Such an identification is possible in the first year following the SN shock breakout for sources within 20 Mpc.

Spherical Projection Based Straight Line Segment Extraction for Single Station Terrestrial Laser Point Cloud

Directory of Open Access Journals (Sweden)

ZHANG Fan

2015-06-01

Full Text Available Due to the discrete distribution computing errors and lack of adaptability are ubiquitous in the current straight line extraction for TLS data methods. A 3D straight line segment extraction method is proposed based on spherical projection for single station terrestrial laser point clouds. Firstly, horizontal and vertical angles of each laser point are calculated by means of spherical coordinates, intensity panoramic image according to the two angles is generated. Secondly, edges which include straight line features are detected from intensity panoramic image by using of edge detection algorithm. Thirdly, great circles are detected from edges of panoramic image using spherical Hough transform. According to the axiom that a straight line segment in 3D space is a spherical great circle after spherical projection, detecting great circles from spherical projected data sets is essentially detecting straight line segments from 3D data sets without spherical projection. Finally, a robust 3D straight line fitting method is employed to fitting the straight lines and calculating parameters of the straight line segments. Experiments using different data sets and comparison with other methods show the accuracy and applicability of the proposed method.

Zero-point energy and the Eoetvoes experiment

International Nuclear Information System (INIS)

Ross, D.K.

1999-01-01

The paper shows that the modification of the electromagnetic zero-point energy inside a solid aluminum ball ia large enough to be detected by a feasible Eoetvoes-type experiment improved only a factor of 100 over earlier experiments. Because of the uncertainties surrounding the relationship of the zero-point energy to the cosmological constant and to renormalization effects in general relativity that such an experiment might give a non-null result. This would be a test of the weak equivalence principle and of general relativity itself in regard to a very special purely quantum-mechanical form of energy

The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO.

Science.gov (United States)

Schmitt, Ilka; Fink, Karin; Staemmler, Volker

2009-12-21

The method of local increments is used in connection with the supermolecule approach and an embedded cluster model to calculate the adsorption energy of single Cu atoms at different adsorption sites at the polar surfaces of ZnO. Hartree-Fock calculations for the full system, adsorbed atom and solid surface, and for the fragments are the first step in this approach. In the present study, restricted open-shell Hartree-Fock (ROHF) calculations are performed since the Cu atom possesses a singly-occupied 4s orbital. The occupied Hartree-Fock orbitals are then localized by means of the Foster-Boys localization procedure. The correlation energies are expanded into a series of many-body increments which are evaluated separately and independently. In this way, the very time-consuming treatment of large systems is replaced with a series of much faster calculations for small subunits. In the present application, these subunits consist of the orbitals localized at the different atoms. Three adsorption situations with rather different bonding characteristics have been studied: a Cu atom atop a threefold-coordinated O atom of an embedded Zn(4)O(4) cluster, a Cu atom in an O vacancy site at the O-terminated ZnO(000-1) surface, and a Cu atom in a Zn vacancy site at the Zn-terminated ZnO(0001) surface. The following properties are analyzed in detail: convergence of the many-body expansion, contributions of the different n-body increments to the adsorption energy, treatment of the singly-occupied orbital as "localized" or "delocalized". Big savings in computer time can be achieved by this approach, particularly if only the localized orbitals in the individual increment under consideration are described by a large correlation adapted basis set, while all other orbitals are treated by a medium-size Hartree-Fock-type basis set. In this way, the method of local increments is a powerful alternative to the widely used methods like DFT or RI-MP2.

75 FR 16201 - FPL Energy Point Beach, LLC; Point Beach Nuclear Plant, Units 1 and 2; Exemption

Science.gov (United States)

2010-03-31

... NUCLEAR REGULATORY COMMISSION [Docket Nos. 50-266 and 50-301; NRC-2010-0123] FPL Energy Point Beach, LLC; Point Beach Nuclear Plant, Units 1 and 2; Exemption 1.0 Background FPL Energy Point Beach.... Borchardt (NRC) to M. S. Fertel (Nuclear Energy Institute) dated June 4, 2009. The licensee's request for an...

Energy mesh optimization for multi-level calculation schemes

International Nuclear Information System (INIS)

Mosca, P.; Taofiki, A.; Bellier, P.; Prevost, A.

2011-01-01

The industrial calculations of third generation nuclear reactors are based on sophisticated strategies of homogenization and collapsing at different spatial and energetic levels. An important issue to ensure the quality of these calculation models is the choice of the collapsing energy mesh. In this work, we show a new approach to generate optimized energy meshes starting from the SHEM 281-group library. The optimization model is applied on 1D cylindrical cells and consists of finding an energy mesh which minimizes the errors between two successive collision probability calculations. The former is realized over the fine SHEM mesh with Livolant-Jeanpierre self-shielded cross sections and the latter is performed with collapsed cross sections over the energy mesh being optimized. The optimization is done by the particle swarm algorithm implemented in the code AEMC and multigroup flux solutions are obtained from standard APOLLO2 solvers. By this new approach, a set of new optimized meshes which encompass from 10 to 50 groups has been defined for PWR and BWR calculations. This set will allow users to adapt the energy detail of the solution to the complexity of the calculation (assembly, multi-assembly, two-dimensional whole core). Some preliminary verifications, in which the accuracy of the new meshes is measured compared to a direct 281-group calculation, show that the 30-group optimized mesh offers a good compromise between simulation time and accuracy for a standard 17 x 17 UO 2 assembly with and without control rods. (author)

Monte Carlo calculation of the cross-section of single event upset induced by 14MeV neutrons

International Nuclear Information System (INIS)

Li, H.; Deng, J.Y.; Chang, D.M.

2005-01-01

High-density static random access memory may experience single event upsets (SEU) in neutron environments. We present a new method to calculate the SEU cross-section. Our method is based on explicit generation and transport of the secondary reaction products and detailed accounting for energy loss by ionization. Instead of simulating the behavior of the circuit, we use the Monte Carlo method to simulate the process of energy deposition in sensitive volumes. Thus, we do not need to know details about the circuit. We only need a reasonable guess for the size of the sensitive volumes. In the Monte Carlo simulation, the cross-section of SEU induced by 14MeV neutrons is calculated. We can see that the Monte Carlo simulation not only can provide a new method to calculate SEU cross-section, but also can give a detailed description about random process of the SEU

Classification of methods for annual energy harvesting calculations of photovoltaic generators

International Nuclear Information System (INIS)

Rus-Casas, C.; Aguilar, J.D.; Rodrigo, P.; Almonacid, F.; Pérez-Higueras, P.J.

2014-01-01

Highlights: • The paper presents a novel classification of methods for annual energy harvesting calculation of grid-connected PV systems. • The methods are classified in direct and indirect methods. • Direct methods directly calculate the energy. Indirect methods calculate the energy from the power. • The classification can help the PV professionals in order to choose the most suitable method for each application. - Abstract: Estimating the energy provided by the generators of grid-connected photovoltaic systems is important in order to analyze their economic viability and supervise their operation. The energy harvesting calculation of a photovoltaic generator is not trivial; there are a lot of methods for this calculation. The aim of this paper is to develop a novel classification of methods for annual energy harvesting calculation of a generator of a grid-connected photovoltaic system. The methods are classified in two groups: (1) those that indirectly calculate the energy, i.e. they first calculate the power and from this, they calculate the energy, and (2) those that directly calculate the energy. Furthermore, the indirect methods are grouped in two categories: those that first calculate the I–V curve of the generator and from this, they calculate the power, and those that directly calculate the power. The study has shown that the existing methods differ in simplicity and accuracy, so that the proposed classification is useful in order to choose the most suitable method for each specific application

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

Science.gov (United States)

Dral, Pavlo O.; Owens, Alec; Yurchenko, Sergei N.; Thiel, Walter

2017-06-01

We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to automatically assign nuclear configurations from a pre-defined grid to the training and prediction sets, respectively. Accurate high-level ab initio energies are required only for the points in the training set, while the energies for the remaining points are provided by the ML model with negligible computational cost. The proposed sampling procedure is shown to be superior to random sampling and also eliminates the need for training several ML models. Self-correcting machine learning has been implemented such that each additional layer corrects errors from the previous layer. The performance of our approach is demonstrated in a case study on a published high-level ab initio PES of methyl chloride with 44 819 points. The ML model is trained on sets of different sizes and then used to predict the energies for tens of thousands of nuclear configurations within seconds. The resulting datasets are utilized in variational calculations of the vibrational energy levels of CH3Cl. By using both structure-based sampling and self-correction, the size of the training set can be kept small (e.g., 10% of the points) without any significant loss of accuracy. In ab initio rovibrational spectroscopy, it is thus possible to reduce the number of computationally costly electronic structure calculations through structure-based sampling and self-correcting KRR-based machine learning by up to 90%.

Analytical calculation of spin tunneling effect in single molecule magnet Fe8 with considering quadrupole excitation

OpenAIRE

Y Yousefi; H Fakhari; K Muminov; M R Benam

2018-01-01

Spin tunneling effect in Single Molecule Magnet Fe8 is studied by instanton calculation technique using SU(3) generalized spin coherent state in real parameter as a trial function. For this SMM, tunnel splitting arises due to the presence of a Berry like phase in action, which causes interference between tunneling trajectories (instantons). For this SMM, it is established that the use of quadrupole excitation (g dependence) changes not only the location of the quenching points, but also the n...

An approximate framework for quantum transport calculation with model order reduction

Energy Technology Data Exchange (ETDEWEB)

Chen, Quan, E-mail: quanchen@eee.hku.hk [Department of Electrical and Electronic Engineering, The University of Hong Kong (Hong Kong); Li, Jun [Department of Chemistry, The University of Hong Kong (Hong Kong); Yam, Chiyung [Beijing Computational Science Research Center (China); Zhang, Yu [Department of Chemistry, The University of Hong Kong (Hong Kong); Wong, Ngai [Department of Electrical and Electronic Engineering, The University of Hong Kong (Hong Kong); Chen, Guanhua [Department of Chemistry, The University of Hong Kong (Hong Kong)

2015-04-01

A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of a new formulation, called the X-formulation, for single-energy density calculation based on the solution of sparse linear systems, and a projection-based nonlinear model order reduction (MOR) approach to address the large number of energy points required for large applied biases. The advantages of the new methods are confirmed by numerical experiments.

Thermodynamic calculation of a district energy cycle

International Nuclear Information System (INIS)

Hoehlein, B.; Bauer, A.; Kraut, G.; Scherberich, F.D.

1975-08-01

This paper presents a calculation model for a nuclear district energy circuit. Such a circuit means the combination of a steam reforming plant with heat supply from a high-temperature nuclear reactor and a methanation plant with heat production for district heating or electricity production. The model comprises thermodynamic calculations for the endothermic methane reforming reaction as well as the exothermic CO-hydrogenation in adiabatic reactors and allows the optimization of the district energy circuit under consideration. (orig.) [de

3D Point Cloud Reconstruction from Single Plenoptic Image

Directory of Open Access Journals (Sweden)

F. Murgia

2016-06-01

Full Text Available Novel plenoptic cameras sample the light field crossing the main camera lens. The information available in a plenoptic image must be processed, in order to create the depth map of the scene from a single camera shot. In this paper a novel algorithm, for the reconstruction of 3D point cloud of the scene from a single plenoptic image, taken with a consumer plenoptic camera, is proposed. Experimental analysis is conducted on several test images, and results are compared with state of the art methodologies. The results are very promising, as the quality of the 3D point cloud from plenoptic image, is comparable with the quality obtained with current non-plenoptic methodologies, that necessitate more than one image.

Detection of kinetic change points in piece-wise linear single molecule motion

Science.gov (United States)

Hill, Flynn R.; van Oijen, Antoine M.; Duderstadt, Karl E.

2018-03-01

Single-molecule approaches present a powerful way to obtain detailed kinetic information at the molecular level. However, the identification of small rate changes is often hindered by the considerable noise present in such single-molecule kinetic data. We present a general method to detect such kinetic change points in trajectories of motion of processive single molecules having Gaussian noise, with a minimum number of parameters and without the need of an assumed kinetic model beyond piece-wise linearity of motion. Kinetic change points are detected using a likelihood ratio test in which the probability of no change is compared to the probability of a change occurring, given the experimental noise. A predetermined confidence interval minimizes the occurrence of false detections. Applying the method recursively to all sub-regions of a single molecule trajectory ensures that all kinetic change points are located. The algorithm presented allows rigorous and quantitative determination of kinetic change points in noisy single molecule observations without the need for filtering or binning, which reduce temporal resolution and obscure dynamics. The statistical framework for the approach and implementation details are discussed. The detection power of the algorithm is assessed using simulations with both single kinetic changes and multiple kinetic changes that typically arise in observations of single-molecule DNA-replication reactions. Implementations of the algorithm are provided in ImageJ plugin format written in Java and in the Julia language for numeric computing, with accompanying Jupyter Notebooks to allow reproduction of the analysis presented here.

Evaluation of signal energy calculation methods for a light-sharing SiPM-based PET detector

Energy Technology Data Exchange (ETDEWEB)

Wei, Qingyang [School of Automation and Electrical Engineering, University of Science & Technology Beijing, Beijing 100083 (China); Beijing Engineering Research Center of Industrial Spectrum Imaging, University of Science and Technology Beijing, Beijing 100083 (China); Ma, Tianyu; Xu, Tianpeng; Liu, Yaqiang; Wang, Shi [Department of Engineering Physics, Tsinghua University, Beijing 100084 (China); Gu, Yu, E-mail: guyu@ustb.edu.cn [School of Automation and Electrical Engineering, University of Science & Technology Beijing, Beijing 100083 (China)

2017-03-11

Signals of a light-sharing positron emission tomography (PET) detector are commonly multiplexed to three analog pulses (E, X, and Y) and then digitally sampled. From this procedure, the signal energy that are critical to detector performance are obtained. In this paper, different signal energy calculation strategies for a self-developed SiPM-based PET detector, including pulse height and different integration methods, are evaluated in terms of energy resolution and spread of the crystal response in the flood histogram using a root-mean-squared (RMS) index. Results show that integrations outperform the pulse height. Integration using the maximum derivative value of the pulse E as the landmark point and 28 integrated points (448 ns) has the best performance in these evaluated methods for our detector. Detector performance in terms of energy and position is improved with this integration method. The proposed methodology is expected to be applicable for other light-sharing PET detectors.

Calculated performance of iron--argon and iron--plastic calorimeters for incident hadrons with energies of 5 to 75 GeV

International Nuclear Information System (INIS)

Gabriel, T.A.; Schmidt, W.

1976-02-01

The calculated responses of iron--argon and iron--plastic calorimeters for incident hadrons with energies of 5 to 75 GeV are presented. The responses calculated are energy resolution vs energy, energy resolution vs the thickness of the sampling plates, the angular and spatial root-mean-square deviations (i.e., the ability to determine the incident particle's entrance angle and impact point), and the spatial properties of the average and individual hadronic cascades. Some comparisons are made with experimental data; however, the main purpose of this paper is to provide specific design information for these types of calorimeters

STRUCTURAL CALCULATIONS FOR THE LIFTING IN VERTICAL ORIENTATION OF 5-DHLW/DOE SNF SINGLE CRM WASTE PACKAGES

International Nuclear Information System (INIS)

S. Mastilovic

1999-01-01

The purpose of this activity is to determine the structural response of the extension of outer shell (which is referred to as skirt throughout this document) designs of both long and short design concepts of 5-Defense High-Level Waste (DHLW) Department of Energy (DOE) spent nuclear fuel (SNF) single corrosion resistant material (CRM) waste packages (WP), subjected to a gravitational load in the course of lifting in vertical orientation. The scope of this document is limited to reporting the calculation results in terms of stress intensity magnitudes. This activity is associated with the WP design; calculations are performed by the Waste Package Design group. AP-3.124, Revision 0, ICN 0, Calculations, is used to perform the calculation and develop the document

Transition at the deliquesce point in single salts

DEFF Research Database (Denmark)

Rörig-Dalgaard, Inge

2014-01-01

Background: Deliquesce points for single salts are in general considered to occur at a specific relative humidity and are also shown as such in phase diagrams. For this reason, salts are used for calibration purpose. According to Gibbs phase rule, the crystalline solid and the saturated solution...... the increasing numbers of thin film water till 20 mbar at 25˚C whereas the deliquescence point is at 24 mbar. These results suggest a stepwise change in the state of the salt. During preparation to salt calibration tests (in a Dynamic Vapour Sorption equipment (DVS)) the author noticed that some single salts...... have a very sudden and accurate change in salt state whereas another salt changed inaccurate as was noticed with NaCl (seen in more than 10 salt preparations). In the present work, the inaccurate transition between the solid NaCl to NaCl in solution was investigated with a cooling stage (CS) in an ESEM...

Energy-level alignment in organic dye-sensitized TiO2 from GW calculations.

Science.gov (United States)

Umari, P; Giacomazzi, L; De Angelis, F; Pastore, M; Baroni, Stefano

2013-07-07

The electronic energy levels of some representative isolated and oxide-supported organic dyes, relevant for photovoltaic applications, are investigated using many-body perturbation theory within the GW approximation. We consider a set of all-organic dyes (denominated L0, L2, L3, and L4) featuring the same donor and anchor groups and differing for the linker moieties. We first calculate the energy levels of the isolated molecules, thus allowing us to address the effects of the different linker groups, and resulting in good agreement with photo-electron spectroscopic and electrochemical data. We then consider the L0 dye adsorbed on the (101) surface of anatase-TiO2. We find a density of occupied states in agreement with experimental photo-electron data. The HOMO-LUMO energy gap of the L0 dye is found to be reduced by ~1 eV upon adsorption. Our results validate the reliability of GW calculations for photovoltaic applications and point to their potential as a powerful tool for the screening and rational design of new components of electrochemical solar cells.

Energy and thermodynamic considerations involving electromagnetic zero-point radiation

International Nuclear Information System (INIS)

Cole, Daniel C.

1999-01-01

There has been recent speculation and controversy regarding whether electromagnetic zero-point radiation might be the next candidate in the progression of plentiful energy sources, ranging, for example, from hydrodynamic, chemical, and nuclear energy sources. Certainly, however, extracting energy from the vacuum seems counter intuitive to most people. Here, these ideas are clarified, drawing on simple and common examples. Known properties of electromagnetic zero-point energy are qualitatively discussed. An outlook on the success of utilizing this energy source is then discussed

On the zero point energy of the electromagnetic field in the presence of material media

International Nuclear Information System (INIS)

Ferreira, L.A.

1980-12-01

The Van der Waals force between two semi-infinite material media separated by a piece of a third material is calculated. In this calculation, a generalization of some works on this theme is made, considering the radiation field delay effect, and impose no kind of electric and magnetic permeability dependence on the field frequency. The zero point energy of electromagnetic field in the presence of rectangular cavities with perfectly conducting walls (epsilon →i infinite) and/or infinitely permeable walls (μ→ infinite), is also calculated. Two kinds of regularization are made. In view of the results obtained modifications in the Casimir's model for the electron are suggested [pt

Alternative methods for CYP2D6 phenotyping: comparison of dextromethorphan metabolic ratios from AUC, single point plasma, and urine.

Science.gov (United States)

Chen, Rui; Wang, Haotian; Shi, Jun; Hu, Pei

2016-05-01

CYP2D6 is a high polymorphic enzyme. Determining its phenotype before CYP2D6 substrate treatment can avoid dose-dependent adverse events or therapeutic failures. Alternative phenotyping methods of CYP2D6 were compared to aluate the appropriate and precise time points for phenotyping after single-dose and ultiple-dose of 30-mg controlled-release (CR) dextromethorphan (DM) and to explore the antimodes for potential sampling methods. This was an open-label, single and multiple-dose study. 21 subjects were assigned to receive a single dose of CR DM 30 mg orally, followed by a 3-day washout period prior to oral administration of CR DM 30 mg every 12 hours for 6 days. Metabolic ratios (MRs) from AUC∞ after single dosing and from AUC0-12h at steady state were taken as the gold standard. The correlations of metabolic ratios of DM to dextrorphan (MRDM/DX) values based on different phenotyping methods were assessed. Linear regression formulas were derived to calculate the antimodes for potential sample methods. In the single-dose part of the study statistically significant correlations were found between MRDM/DX from AUC∞ and from serial plasma points from 1 to 30 hours or from urine (all p-values < 0.001). In the multiple-dose part, statistically significant correlations were found between MRDM/DX from AUC0-12h on day 6 and MRDM/DX from serial plasma points from 0 to 36 hours after the last dosing (all p-values < 0.001). Based on reported urinary antimode and linear regression analysis, the antimodes of AUC and plasma points were derived to profile the trend of antimodes as the drug concentrations changed. MRDM/DX from plasma points had good correlations with MRDM/DX from AUC. Plasma points from 1 to 30 hours after single dose of 30-mg CR DM and any plasma point at steady state after multiple doses of CR DM could potentially be used for phenotyping of CYP2D6.

Energy measurements of thermally stimulated exoelectrons from LiF single crystals

International Nuclear Information System (INIS)

Kubozoe, T.; Watanabe, Y.

1986-01-01

In the course of energy measurements of thermally stimulated exoelectrons from LiF single crystal irradiated with X rays, the integral energy spectrum is found to be broad and to deviate from an exponential distribution, and the onset of saturation current is not around zero volts. However, with an increasing period of illumination with UV radiation just after X-ray irradiation, the onset of saturation current goes toward zero volts and the energy spectrum can be approximated by an exponential distribution. The mean energy is then evaluated to be approximately 0.3 eV. Experimental spectra are compared with those of Monte Carlo calculations based on a model with an overthermal exponential distribution, taking into account electron-phonon interactions and satisfactory agreement is obtained. (author)

Calculating the flue gas dew point for raw brown coal fired steam generators

Energy Technology Data Exchange (ETDEWEB)

Schinkel, W.

1977-01-01

The paper analyzes parameters influencing the sulfuric acid dew point in flue gas of steam generators. Sulfur content and alkaline earths content in the fuel air ratio during combustion, fly ash content in the flue gas (which absorbs sulfur dioxide and sulfur trioxide) and combustion conditions in steam generators are relevant parameters in the combustion process. A thermodynamic and reaction kinetic calculation of the sulfuric acid dew point is, however, not yet possible. A statistical evaluation of dew point measurements in steam generators is, therefore, employed. Various diagrams show results of dew point measurements carried out at generators with steam capacities ranging from 40 to 660 t/h, which demonstrate relations of these parameters to flue gas dew points, in particular the relative sulfur content (sulfur content in the raw brown coal compared to coal ash content and alkaline earths content). A function is derived for the conversion of fuel sulfur to sulfur trioxide. A diagram presents the relation of the flue gas dew point to partial pressures of sulfuric acid and steam. Direct calculation of the flue gas dew point was achieved by the proposed method. It is applied in steam generator design. (17 refs.)

Fast calculation method of computer-generated hologram using a depth camera with point cloud gridding

Science.gov (United States)

Zhao, Yu; Shi, Chen-Xiao; Kwon, Ki-Chul; Piao, Yan-Ling; Piao, Mei-Lan; Kim, Nam

2018-03-01

We propose a fast calculation method for a computer-generated hologram (CGH) of real objects that uses a point cloud gridding method. The depth information of the scene is acquired using a depth camera and the point cloud model is reconstructed virtually. Because each point of the point cloud is distributed precisely to the exact coordinates of each layer, each point of the point cloud can be classified into grids according to its depth. A diffraction calculation is performed on the grids using a fast Fourier transform (FFT) to obtain a CGH. The computational complexity is reduced dramatically in comparison with conventional methods. The feasibility of the proposed method was confirmed by numerical and optical experiments.

Designing a point-absorber wave energy converter for the Mediterranean Sea

International Nuclear Information System (INIS)

Archetti, Renata; Moreno Miquel, Adria; Antonini, Alessandro; Passoni, Giuseppe; Bozzi, Silvia; Gruosso, Giambattista; Scarpa, Francesca; Bizzozero, Federica; Giassi, Marianna

2015-01-01

This work aims to assess the potential for wave energy production in the Italian seas by the deployment of arrays of heaving point absorbers, specifically optimized for mild climates. We model a single-body WEC, consisting of a cylindrical heaving buoy, attached to a linear electric generator placed on the seabed. The model includes both hydrodynamic and electromechanical forces. The results show that the best buoy-generator configuration at the selected sites (Alghero and Mazara del Vallo) is given by a 6 to 10 kW device and with a buoy with diameter between 4 and 5 m. This device can be brought to resonance, increasing the performances, by adding a submerged sphere. These results are encouraging and enlarge the perspective on wave energy production in the Italian seas. [it

Analysis of payload bay magnetic fields due to dc power multipoint and single point ground configurations

Science.gov (United States)

Lawton, R. M.

1976-01-01

An analysis of magnetic fields in the Orbiter Payload Bay resulting from the present grounding configuration (structure return) was presented and the amount of improvement that would result from installing wire returns for the three dc power buses was determined. Ac and dc magnetic fields at five points in a cross-section of the bay are calculated for both grounding configurations. Y and Z components of the field at each point are derived in terms of a constant coefficient and the current amplitude of each bus. The dc loads assumed are 100 Amperes for each bus. The ac noise current used is a spectrum 6 db higher than the Orbiter equipment limit for narrowband conducted emissions. It was concluded that installing return wiring to provide a single point ground for the dc Buses in the Payload Bay would reduce the ac and dc magnetic field intensity by approximately 30 db.

HAMMER, 1-D Multigroup Neutron Transport Infinite System Cell Calculation for Few-Group Diffusion Calculation

International Nuclear Information System (INIS)

Honeck, H.C.

1984-01-01

1 - Description of problem or function: HAMMER performs infinite lattice, one-dimensional cell multigroup calculations, followed (optionally) by one-dimensional, few-group, multi-region reactor calculations with neutron balance edits. 2 - Method of solution: Infinite lattice parameters are calculated by means of multigroup transport theory, composite reactor parameters by few-group diffusion theory. 3 - Restrictions on the complexity of the problem: - Cell calculations - maxima of: 30 thermal groups; 54 epithermal groups; 20 space points; 20 regions; 18 isotopes; 10 mixtures; 3 thermal up-scattering mixtures; 200 resonances per group; no overlap or interference; single level only. - Reactor calculations - maxima of : 40 regions; 40 mixtures; 250 space points; 4 groups

Resolved-sideband Raman cooling of a bound atom to the 3D zero-point energy

International Nuclear Information System (INIS)

Monroe, C.; Meekhof, D.M.; King, B.E.; Jefferts, S.R.; Itano, W.M.; Wineland, D.J.; Gould, P.

1995-01-01

We report laser cooling of a single 9 Be + ion held in a rf (Paul) ion trap to where it occupies the quantum-mechanical ground state of motion. With the use of resolved-sideband stimulated Raman cooling, the zero point of motion is achieved 98% of the time in 1D and 92% of the time in 3D. Cooling to the zero-point energy appears to be a crucial prerequisite for future experiments such as the realization of simple quantum logic gates applicable to quantum computation. copyright 1995 The American Physical Society

Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations

Energy Technology Data Exchange (ETDEWEB)

Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram, E-mail: rauhut@theochem.uni-stuttgart.de [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Berger, Robert [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)

2014-05-14

A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules.

Cohesion energy calculations for ternary ionic novel crystals

International Nuclear Information System (INIS)

Vazquez P, G.; Cabrera, E.; Mijangos, R.R.; Valdez, E.; Duarte, C.

2001-01-01

The present work calculates the value of the link energy of a crystalline ternary structure newly formed by alkali halides. The ternary structure prepared with different concentrations of KCl x KBrRbCl 2 maintains a very good miscibility and stability. The calculation is based on the use of a generalization of the Vegard law (which generally is valid for binary compounds) for calculating the values of the lattice constant and the repulsive m exponent. The value of the lattice parameter given by X-ray diffractometry agrees with the close approximation of the calculated value of the method used. It also compares the value of energy cohesion obtained by the Born expression with more complex approximations. (Author)

Comparison of Single-Point and Continuous Sampling Methods for Estimating Residential Indoor Temperature and Humidity.

Science.gov (United States)

Johnston, James D; Magnusson, Brianna M; Eggett, Dennis; Collingwood, Scott C; Bernhardt, Scott A

2015-01-01

Residential temperature and humidity are associated with multiple health effects. Studies commonly use single-point measures to estimate indoor temperature and humidity exposures, but there is little evidence to support this sampling strategy. This study evaluated the relationship between single-point and continuous monitoring of air temperature, apparent temperature, relative humidity, and absolute humidity over four exposure intervals (5-min, 30-min, 24-hr, and 12-days) in 9 northern Utah homes, from March-June 2012. Three homes were sampled twice, for a total of 12 observation periods. Continuous data-logged sampling was conducted in homes for 2-3 wks, and simultaneous single-point measures (n = 114) were collected using handheld thermo-hygrometers. Time-centered single-point measures were moderately correlated with short-term (30-min) data logger mean air temperature (r = 0.76, β = 0.74), apparent temperature (r = 0.79, β = 0.79), relative humidity (r = 0.70, β = 0.63), and absolute humidity (r = 0.80, β = 0.80). Data logger 12-day means were also moderately correlated with single-point air temperature (r = 0.64, β = 0.43) and apparent temperature (r = 0.64, β = 0.44), but were weakly correlated with single-point relative humidity (r = 0.53, β = 0.35) and absolute humidity (r = 0.52, β = 0.39). Of the single-point RH measures, 59 (51.8%) deviated more than ±5%, 21 (18.4%) deviated more than ±10%, and 6 (5.3%) deviated more than ±15% from data logger 12-day means. Where continuous indoor monitoring is not feasible, single-point sampling strategies should include multiple measures collected at prescribed time points based on local conditions.

Expanding the Operational Limits of the Single-Point Impedance Diagnostic for Internal Temperature Monitoring of Lithium-ion Batteries

International Nuclear Information System (INIS)

Spinner, Neil S.; Love, Corey T.; Rose-Pehrsson, Susan L.; Tuttle, Steven G.

2015-01-01

Highlights: • Single-point impedance diagnostic technique demonstrated for lithium-ion batteries • Correlation between imaginary impedance and internal temperature determined • Instantaneous monitoring of commercial lithium-ion battery internal temperature • Expanded temperature range from −10°C up to 95°C • Non-invasive method useful for practical temperature monitoring of commercial cells - Abstract: Instantaneous internal temperature monitoring of a commercial 18650 LiCoO 2 lithium-ion battery was performed using a single-point EIS measurement. A correlation between the imaginary impedance, –Z imag , and internal temperature at 300 Hz was developed that was independent of the battery’s state of charge. An Arrhenius-type dependence was applied, and the activation energy for SEI ionic conductivity was found to be 0.13 eV. Two separate temperature-time experiments were conducted with different sequences of temperature, and single-point impedance tests at 300 Hz were performed to validate the correlation. Limitations were observed with the upper temperature range (68°C < T < 95°C), and consequently a secondary, empirical fit was applied for this upper range to improve accuracy. Average differences between actual and fit temperatures decreased around 3-7°C for the upper range with the secondary correlation. The impedance response at this frequency corresponded to the anode/SEI layer, and the SEI is reported to be thermally stable up to around 100°C, at which point decomposition may occur leading to battery deactivation and/or total failure. It is therefore of great importance to be able to track internal battery temperatures up to this critical point of 100°C, and this work demonstrates an expansion of the single-point EIS diagnostic to these elevated temperatures

The single European energy market: the electricity supply sector

International Nuclear Information System (INIS)

Halliwell, A.A.

1991-01-01

The completion of the Internal Market in the Community by the end of 1992 has become a key objective and the focal point of the revival of the European Community. Within this overall objective, the development of the Single European Energy Market, the Internal Energy market, is a major element. The energy objectives for the Community, adopted in 1986 by the Council of Ministers and relating to targets in the energy sector to be achieved by 1995, contain what are effectively the aims of the Internal Energy Market. This is in a reference to the need for greater integration, free from barriers to trade, of the Internal Energy Market with a view to improving security of supply, reducing costs and improving economic competitiveness. In the light of these aims, the Commission drew up, in 1988, an inventory of potential obstacles to the achievement of the Internal Energy Market. This was accepted by the Council, together with a list of suggested priority areas of work, and has formed the basis of the Commission's efforts to move forward as quickly as possible in the development of the Internal Energy Market, in all branches of the energy sector. The impact on the electricity sector, in particular, is considered here. (author)

Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

Science.gov (United States)

Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.

2017-02-01

Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

A new approximating formula for calculating gamma-ray buildup factors in multilayer shields

International Nuclear Information System (INIS)

Assad, A.; Chiron, M.; Nimal, J.C.; Diop, C.M.; Ridoux, P.

1999-01-01

This study proposes a new approximating formula for calculating gamma-ray buildup factors in multilayer shields. The formula combines the buildup factors of single-layer shields with products and quotients. The feasibility of the formula for reproducing the buildup factors was tested by using point isotropic buildup factors calculated with the SN1D discrete ordinates code as reference data. The dose buildup factors of single-, double-, and multilayer shields composed of water, aluminum, iron, and lead were calculated for a spherical geometry in the energy range between 10 MeV and 40 keV and for total thicknesses of up to 30 mean free paths. The calculation of the buildup factors takes into account the bound electron effect of Compton scattering (incoherent scattering), the coherent scattering, the pair production, and the secondary sources of bremsstrahlung and fluorescence. The tests have shown that the approximating formula reproduces the reference data of double-layer shields very well for most cases. With the same parameters and with a new physical consideration that takes into account in a global way the degradation of the gamma-ray energy spectrum, the buildup factors of three- and five-layer shields were also very well reproduced

A New Power Calculation Method for Single-Phase Grid-Connected Systems

DEFF Research Database (Denmark)

Yang, Yongheng; Blaabjerg, Frede

2013-01-01

A new method to calculate average active power and reactive power for single-phase systems is proposed in this paper. It can be used in different applications where the output active power and reactive power need to be calculated accurately and fast. For example, a grid-connected photovoltaic...... system in low voltage ride through operation mode requires a power feedback for the power control loop. Commonly, a Discrete Fourier Transform (DFT) based power calculation method can be adopted in such systems. However, the DFT method introduces at least a one-cycle time delay. The new power calculation...... method, which is based on the adaptive filtering technique, can achieve a faster response. The performance of the proposed method is verified by experiments and demonstrated in a 1 kW single-phase grid-connected system operating under different conditions.Experimental results show the effectiveness...

Triple differential cross section for the near threshold single ionization of helium atoms for equal energy sharing

Energy Technology Data Exchange (ETDEWEB)

Purohit, G., E-mail: ghanshyam.purohit@spsu.ac.in [Department of Physics, School of Engineering, Sir Padampat Singhania University, Bhatewar, Udaipur 313 601 (India); Singh, P. [Department of Physics, School of Engineering, Sir Padampat Singhania University, Bhatewar, Udaipur 313 601 (India); Dorn, A.; Ren, X. [Max Planck Institute for Nuclear Physics, 69117 Heidelberg (Germany); Patidar, V. [Department of Physics, School of Engineering, Sir Padampat Singhania University, Bhatewar, Udaipur 313 601 (India)

2016-05-15

Highlights: • Present paper describes electron impact single ionization of helium atoms near threshold. • This energy range provided challenges to theoretical models due to presence of several physical effects at low energies such as second order processes, PCI, polarization, etc. • Inclusion of second Born term and target polarization is helpful to analyze the measurements. • Present paper also describes usefulness of post collisional interaction in the collision dynamics at low energies. - Abstract: Low energy electron impact single ionization triple differential cross section (TDCS) results are reported for the helium atoms in the threshold regime at 1 eV, 3 eV and 5 eV excess energy. TDCSs are calculated in the doubly symmetric kinematics for the coplanar to perpendicular emission of electrons. Present attempt to calculate TDCS in the second Born approximation and treating target polarization and post collision interaction is helpful to analyze the available measurements. The second order processes, target polarization and post collision interaction (PCI) have been found to be significant in describing the trends of TDCS and helpful to produce reasonably good agreement with measurements.

Triple differential cross section for the near threshold single ionization of helium atoms for equal energy sharing

International Nuclear Information System (INIS)

Purohit, G.; Singh, P.; Dorn, A.; Ren, X.; Patidar, V.

2016-01-01

Highlights: • Present paper describes electron impact single ionization of helium atoms near threshold. • This energy range provided challenges to theoretical models due to presence of several physical effects at low energies such as second order processes, PCI, polarization, etc. • Inclusion of second Born term and target polarization is helpful to analyze the measurements. • Present paper also describes usefulness of post collisional interaction in the collision dynamics at low energies. - Abstract: Low energy electron impact single ionization triple differential cross section (TDCS) results are reported for the helium atoms in the threshold regime at 1 eV, 3 eV and 5 eV excess energy. TDCSs are calculated in the doubly symmetric kinematics for the coplanar to perpendicular emission of electrons. Present attempt to calculate TDCS in the second Born approximation and treating target polarization and post collision interaction is helpful to analyze the available measurements. The second order processes, target polarization and post collision interaction (PCI) have been found to be significant in describing the trends of TDCS and helpful to produce reasonably good agreement with measurements.

A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments.

Science.gov (United States)

Sellers, Benjamin D; James, Natalie C; Gobbi, Alberto

2017-06-26

Reducing internal strain energy in small molecules is critical for designing potent drugs. Quantum mechanical (QM) and molecular mechanical (MM) methods are often used to estimate these energies. In an effort to determine which methods offer an optimal balance in accuracy and performance, we have carried out torsion scan analyses on 62 fragments. We compared nine QM and four MM methods to reference energies calculated at a higher level of theory: CCSD(T)/CBS single point energies (coupled cluster with single, double, and perturbative triple excitations at the complete basis set limit) calculated on optimized geometries using MP2/6-311+G**. The results show that both the more recent MP2.X perturbation method as well as MP2/CBS perform quite well. In addition, combining a Hartree-Fock geometry optimization with a MP2/CBS single point energy calculation offers a fast and accurate compromise when dispersion is not a key energy component. Among MM methods, the OPLS3 force field accurately reproduces CCSD(T)/CBS torsion energies on more test cases than the MMFF94s or Amber12:EHT force fields, which struggle with aryl-amide and aryl-aryl torsions. Using experimental conformations from the Cambridge Structural Database, we highlight three example structures for which OPLS3 significantly overestimates the strain. The energies and conformations presented should enable scientists to estimate the expected error for the methods described and we hope will spur further research into QM and MM methods.

Utility of single-energy and dual-energy computed tomography in clot characterization: An in-vitro study.

Science.gov (United States)

Brinjikji, Waleed; Michalak, Gregory; Kadirvel, Ramanathan; Dai, Daying; Gilvarry, Michael; Duffy, Sharon; Kallmes, David F; McCollough, Cynthia; Leng, Shuai

2017-06-01

Background and purpose Because computed tomography (CT) is the most commonly used imaging modality for the evaluation of acute ischemic stroke patients, developing CT-based techniques for improving clot characterization could prove useful. The purpose of this in-vitro study was to determine which single-energy or dual-energy CT techniques provided optimum discrimination between red blood cell (RBC) and fibrin-rich clots. Materials and methods Seven clot types with varying fibrin and RBC densities were made (90% RBC, 99% RBC, 63% RBC, 36% RBC, 18% RBC and 0% RBC with high and low fibrin density) and their composition was verified histologically. Ten of each clot type were created and scanned with a second generation dual source scanner using three single (80 kV, 100 kV, 120 kV) and two dual-energy protocols (80/Sn 140 kV and 100/Sn 140 kV). A region of interest (ROI) was placed over each clot and mean attenuation was measured. Receiver operating characteristic curves were calculated at each energy level to determine the accuracy at differentiating RBC-rich clots from fibrin-rich clots. Results Clot attenuation increased with RBC content at all energy levels. Single-energy at 80 kV and 120 kV and dual-energy 80/Sn 140 kV protocols allowed for distinguishing between all clot types, with the exception of 36% RBC and 18% RBC. On receiver operating characteristic curve analysis, the 80/Sn 140 kV dual-energy protocol had the highest area under the curve for distinguishing between fibrin-rich and RBC-rich clots (area under the curve 0.99). Conclusions Dual-energy CT with 80/Sn 140 kV had the highest accuracy for differentiating RBC-rich and fibrin-rich in-vitro thrombi. Further studies are needed to study the utility of non-contrast dual-energy CT in thrombus characterization in acute ischemic stroke.

Three-dimensional atomic-image reconstruction from a single-energy Si(100) photoelectron hologram

International Nuclear Information System (INIS)

Matsushita, T.; Agui, A.; Yoshigoe, A.

2004-01-01

Full text: J. J. Barton proposed a basic algorithm for three-dimensional atomic-image reconstruction from photoelectron hologram, which is based on the Fourier transform(FT). In the use of a single-energy hologram, the twin-image appears in principle. The twin image disappears in the use of multi-energy hologram, which requires longer measuring time and variable-energy light source. But the reconstruction in the use of a simple FT is difficult because the scattered electron wave is not s-symmetric wave. Many theoretical and experimental approaches based on the FT have been researched. We propose a new algorithm so-called 'scattering pattern matrix', which is not based on the FT. The algorithm utilizes the 'scattering pattern', and iterative gradient method. Real space image can be reconstructed from a single-energy hologram without initial model. In addition, the twin image disappears. We reconstructed the three-dimensional atomic image of Si bulk structure from an experimental single-energy hologram of Si(100) 2s emission, which is shown The experiment was performed with using a Al-K α light source. The experimental setup is shown in. Then we calculated a vertical slice image of the reconstructed Si bulk structure, which is shown. The atomic images appear around the expected positions

Single-particle basis and translational invariance in microscopic nuclear calculations

International Nuclear Information System (INIS)

Ehfros, V.D.

1977-01-01

The approach to the few-body problem is considered which allows to use the simple single-particle basis without violation of the translation invariance. A method is proposed to solve the nuclear reaction problems in the single-particle basis. The method satisfies the Pauli principle and the translation invariance. Calculation of the matrix elements of operators is treated

Full charge-density calculation of the surface energy of metals

DEFF Research Database (Denmark)

Vitos, Levente; Kollár, J..; Skriver, Hans Lomholt

1994-01-01

of a spherically symmetrized charge density, while the Coulomb and exchange-correlation contributions are calculated by means of the complete, nonspherically symmetric charge density within nonoverlapping, space-filling Wigner-Seitz cells. The functional is used to assess the convergence and the accuracy......We have calculated the surface energy and the work function of the 4d metals by means of an energy functional based on a self-consistent, spherically symmetric atomic-sphere potential. In this approach the kinetic energy is calculated completely within the atomic-sphere approximation (ASA) by means...... of the linear-muffin-tin-orbitals (LMTO) method and the ASA in surface calculations. We find that the full charge-density functional improves the agreement with recent full-potential LMTO calculations to a level where the average deviation in surface energy over the 4d series is down to 10%....

Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform.

Science.gov (United States)

Wu, Xin; Koslowski, Axel; Thiel, Walter

2012-07-10

In this work, we demonstrate that semiempirical quantum chemical calculations can be accelerated significantly by leveraging the graphics processing unit (GPU) as a coprocessor on a hybrid multicore CPU-GPU computing platform. Semiempirical calculations using the MNDO, AM1, PM3, OM1, OM2, and OM3 model Hamiltonians were systematically profiled for three types of test systems (fullerenes, water clusters, and solvated crambin) to identify the most time-consuming sections of the code. The corresponding routines were ported to the GPU and optimized employing both existing library functions and a GPU kernel that carries out a sequence of noniterative Jacobi transformations during pseudodiagonalization. The overall computation times for single-point energy calculations and geometry optimizations of large molecules were reduced by one order of magnitude for all methods, as compared to runs on a single CPU core.

Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

Science.gov (United States)

Merker, L.; Costi, T. A.

2012-08-01

We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat Cimp to be calculated accurately from local static correlation functions; specifically via Cimp=(∂Eionic)/(∂T)+(1)/(2)(∂Ehyb)/(∂T), where Eionic and Ehyb are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to Cimp. For the nondegenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high-temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two-state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The approach could also be of interest within other impurity solvers, for example, within quantum Monte Carlo techniques.

The EU CONCERTO project Class 1 - Demonstrating cost-effective low-energy buildings - Recent results with special focus on comparison of calculated and measured energy performance of Danish buildings

DEFF Research Database (Denmark)

Mørck, Ove; Thomsen, K.E.; Rose, J.

2012-01-01

-chip heating plant has been added. The project demonstrates the benefits of ultra-low-energy buildings integrated with biomass- and solar heating energy supply. The CLASS1 project involves 4 other countries: Estonia, France, Italy and Romania. These countries develop training activities based on the results......In 2007 the Class1 project commenced. Originally, 442 dwellings were to be designed and constructed as "low-energy class 1" houses according to requirements set by the Municipality of Egedal/Denmark. This means that the energy consumption is 50% below the existing energy regulations. 65 dwellings...... and experiences gained from the Danish housing projects. This paper describes the comparisons between measured and calculated energy consumption in a social housing settlement and in a detached single-family house. Results show relatively large discrepancies between measured and calculated results...

Monte Carlo calculation of energy loss of hydrogen and helium ions transmitted under channelling conditions in silicon single crystal

International Nuclear Information System (INIS)

El Bounagui, O.; Erramli, H.

2010-01-01

In this work, we report on calculations of the electronic channelling energy loss of hydrogen and helium ions along Si and Si axial directions for the low energy range by using the Monte Carlo simulation code. Simulated and experimental data are compared for protons and He ions in the and axis of silicon. A reasonable agreement was found. Computer simulation was also employed to study the angular dependence of energy loss for 0.5, 0.8, 1, and 2 MeV channelled 4 He ions transmitted through a silicon crystal of 3 μm thickness along the axis.

Centroids of effective interactions from measured single-particle energies: An application

International Nuclear Information System (INIS)

Cole, B.J.

1990-01-01

Centroids of the effective nucleon-nucleon interaction for the mass region A=28--64 are extracted directly from experimental single-particle spectra, by comparing single-particle energies relative to different cores. Uncertainties in the centroids are estimated at approximately 100 keV, except in cases of exceptional fragmentation of the single-particle strength. The use of a large number of inert cores allows the dependence of the interaction on mass or model space to be investigated. The method permits accurate empirical modifications to be made to realistic interactions calculated from bare nucleon-nucleon potentials, which are known to possess defective centroids in many cases. In addition, the centroids can be used as input to the more sophisticated fitting procedures that are employed to produce matrix elements of the effective interaction

Multicavity SCRF calculation of ion hydration energies

International Nuclear Information System (INIS)

Diercksen, B.H.F.; Karelson, M.; Tamm, T.

1994-01-01

The hydration energies of the proton, hydroxyl ion, and several inorganic ions were calculated using the multicavity self-consistent reaction field (MCa SCRF) method developed for the quantum-mechanical modeling of rotationally or flexible systems in dielectric media. The ionic complexes H 3 O + (H2O) 4 , OH - (H2O) 4 , NH + 4 (H2O) 4 , and Hal - (H2O) 4 , where Hal = F, Cl, or Br, have been studied. Each complex was divided between five spheres, corresponding to the central ion and four water molecules in their first coordination sphere, respectively. Each cavity was surrounded by a polarizable medium with the dielectric permittivity of water at room temperature (80). The ionic hydration energies of ions were divided into specific and nonspecific parts. After accounting for the cavity-formation energy using scaled particle theory, good agreement between the total calculated and experimental hydration energies was obtained for all ions studied

Spin resonance strength calculation through single particle tracking for RHIC

Energy Technology Data Exchange (ETDEWEB)

Luo, Y. [Brookhaven National Lab. (BNL), Upton, NY (United States); Dutheil, Y. [Brookhaven National Lab. (BNL), Upton, NY (United States); Huang, H. [Brookhaven National Lab. (BNL), Upton, NY (United States); Meot, F. [Brookhaven National Lab. (BNL), Upton, NY (United States); Ranjbar, V. [Brookhaven National Lab. (BNL), Upton, NY (United States)

2015-05-03

The strengths of spin resonances for the polarized-proton operation in the Relativistic Heavy Ion Collider are currently calculated with the code DEPOL, which numerically integrates through the ring based on an analytical approximate formula. In this article, we test a new way to calculate the spin resonance strengths by performing Fourier transformation to the actual transverse magnetic fields seen by a single particle traveling through the ring. Comparison of calculated spin resonance strengths is made between this method and DEPOL.

Ca(AlH4)2, CaAlH5, and CaH2+6LiBH4: Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra.

Science.gov (United States)

Marashdeh, Ali; Frankcombe, Terry J

2008-06-21

The dehydrogenation enthalpies of Ca(AlH(4))(2), CaAlH(5), and CaH(2)+6LiBH(4) have been calculated using density functional theory calculations at the generalized gradient approximation level. Harmonic phonon zero point energy (ZPE) corrections have been included using Parlinski's direct method. The dehydrogenation of Ca(AlH(4))(2) is exothermic, indicating a metastable hydride. Calculations for CaAlH(5) including ZPE effects indicate that it is not stable enough for a hydrogen storage system operating near ambient conditions. The destabilized combination of LiBH(4) with CaH(2) is a promising system after ZPE-corrected enthalpy calculations. The calculations confirm that including ZPE effects in the harmonic approximation for the dehydrogenation of Ca(AlH(4))(2), CaAlH(5), and CaH(2)+6LiBH(4) has a significant effect on the calculated reaction enthalpy. The contribution of ZPE to the dehydrogenation enthalpies of Ca(AlH(4))(2) and CaAlH(5) calculated by the direct method phonon analysis was compared to that calculated by the frozen-phonon method. The crystal structure of CaAlH(5) is presented in the more useful standard setting of P2(1)c symmetry and the phonon density of states of CaAlH(5), significantly different to other common complex metal hydrides, is rationalized.

Virial-statistic method for calculation of atom and molecule energies

International Nuclear Information System (INIS)

Borisov, Yu.A.

1977-01-01

A virial-statistical method has been applied to the calculation of the atomization energies of the following molecules: Mo(CO) 6 , Cr(CO) 6 , Fe(CO) 5 , MnH(CO) 5 , CoH(CO) 4 , Ni(CO) 4 . The principles of this method are briefly presented. Calculation results are given for the individual contributions to the atomization energies together with the calculated and experimental atomization energies (D). For the Mo(CO) 6 complex Dsub(calc) = 1759 and Dsub(exp) = 1763 kcal/mole. Calculated and experimental combination heat values for carbonyl complexes are presented. These values are shown to be adequately consistent [ru

Reflectors to Focus Wave Energy

DEFF Research Database (Denmark)

Kramer, Morten; Frigaard, Peter

2005-01-01

Wave Energy Converters (WEC’s) extract wave energy from a limited area, often a single point or line even though the wave energy is generally spread out along the wave crest. By the use of wave reflectors (reflecting walls) the wave energy is effectively focused and increased by approximately 30......-50%. Clearly longer wave reflectors will focus more wave energy than shorter wave reflectors. Thus the draw back is the increased wave forces for the longer wave reflectors. In the paper a procedure for calculating the energy efficiency and the wave forces on the reflectors are described, this by use of a 3D...... boundary element method. The calculations are verified by laboratory experiments and a very good agreement is found. The paper gives estimates of possible power benefit for different wave reflector geometries and optimal geometrical design parameters are specified. On this basis inventors of WEC’s can...

Calculation of the band gap energy of ionic crystals

International Nuclear Information System (INIS)

Aguado, A.; Lopez, J.M.; Alonso, J.A.; Ayuela, A.; Rivas S, J.F.; Berrondo, M.

1998-01-01

The band gap of alkali halides, alkaline-earth oxides, Al 2 O 3 and SiO 2 crystals has been calculated using the perturbed-ion model supplemented with some assumptions for the treatment of excited states. The gap is calculated in several ways: as a difference between one-electron energy eigenvalues and as a difference between the total energies of appropriate electronic states of the crystal, both at the HF level and with inclusion of Coulomb correlation effects. The results compare well with experimental band gap energies and with other theoretical calculations, suggesting that the picture of bonding and excitation given by the model can be useful in ionic materials. (Author)

Optimizing the calculation of DM,CO and VC via the single breath single oxygen tension DLCO/NO method.

Science.gov (United States)

Coffman, Kirsten E; Taylor, Bryan J; Carlson, Alex R; Wentz, Robert J; Johnson, Bruce D

2016-01-15

Alveolar-capillary membrane conductance (D(M,CO)) and pulmonary-capillary blood volume (V(C)) are calculated via lung diffusing capacity for carbon monoxide (DL(CO)) and nitric oxide (DL(NO)) using the single breath, single oxygen tension (single-FiO2) method. However, two calculation parameters, the reaction rate of carbon monoxide with blood (θ(CO)) and the D(M,NO)/D(M,CO) ratio (α-ratio), are controversial. This study systematically determined optimal θ(CO) and α-ratio values to be used in the single-FiO2 method that yielded the most similar D(M,CO) and V(C) values compared to the 'gold-standard' multiple-FiO2 method. Eleven healthy subjects performed single breath DL(CO)/DL(NO) maneuvers at rest and during exercise. D(M,CO) and V(C) were calculated via the single-FiO2 and multiple-FiO2 methods by implementing seven θ(CO) equations and a range of previously reported α-ratios. The RP θ(CO) equation (Reeves, R.B., Park, H.K., 1992. Respiration Physiology 88 1-21) and an α-ratio of 4.0-4.4 yielded DM,CO and VC values that were most similar between methods. The RP θ(CO) equation and an experimental α-ratio should be used in future studies. Copyright © 2015 Elsevier B.V. All rights reserved.

Casimir energy of the Nambu-Goto string with Gauss-Bonnet term and point-like masses at the ends

OpenAIRE

Hadasz, Leszek

1999-01-01

We calculate (using zeta function regularization) the Casimir energy of the rotating Nambu-Goto string with the Gauss-Bonnet term in the action and point-like masses at the ends. The resulting value turns out to be negative for all values of the parameters of the model.

MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO{sup +}(H{sub 2}O) cluster using accurate potential energy and dipole moment surfaces

Energy Technology Data Exchange (ETDEWEB)

Homayoon, Zahra, E-mail: zhomayo@emory.edu [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

2014-09-28

A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO{sup +}(H{sub 2}O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO{sup +}(H{sub 2}O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

Real-time multi-GNSS single-frequency precise point positioning

NARCIS (Netherlands)

de Bakker, P.F.; Tiberius, C.C.J.M.

2017-01-01

Precise Point Positioning (PPP) is a popular Global Positioning System (GPS) processing strategy, thanks to its high precision without requiring additional GPS infrastructure. Single-Frequency PPP (SF-PPP) takes this one step further by no longer relying on expensive dual-frequency GPS receivers,

Phase transitions and multicritical points in the mixed spin-32 and spin-2 Ising system with a single-ion anisotropy

International Nuclear Information System (INIS)

Bobak, A.; Dely, J.

2007-01-01

The effect of a single-ion anisotropy on the phase diagram of the mixed spin-32 and spin-2 Ising system is investigated by the use of a mean-field theory based on the Bogoliubov inequality for the free energy. Topologically different kinds of phase diagrams are achieved by changing values of the parameter in the model Hamiltonian. Besides second-order transitions, lines of first-order transitions terminating either at a tricritical point or an isolated critical point, are found

Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained by the elongation method

Science.gov (United States)

Kurihara, Youji; Aoki, Yuriko; Imamura, Akira

1997-09-01

In the present article, the excitation energies of the all-trans and the 11,12s-dicis retinals were calculated by using the elongation method. The geometries of these molecules were optimized with the 4-31G basis set by using the GAUSSIAN 92 program. The wave functions for the calculation of the excitation energies were obtained with CNDO/S approximation by the elongation method, which enables us to analyze electronic structures of aperiodic polymers in terms of the exciton-type local excitation and the charge transfer-type excitation. The excitation energies were calculated by using the single excitation configuration interaction (SECI) on the basis of localized molecular orbitals (LMOs). The LMOs were obtained in the process of the elongation method. The configuration interaction (CI) matrices were diagonalized by Davidson's method. The calculated results were in good agreement with the experimental data for absorption spectra. In order to consider the isomerization path from 11,12s-dicis to all-trans retinals, the barriers to the rotations about C11-C12 double and C12-C13 single bonds were evaluated.

Some calculator programs for particle physics

International Nuclear Information System (INIS)

Wohl, C.G.

1982-01-01

Seven calculator programs that do simple chores that arise in elementary particle physics are given. LEGENDRE evaluates the Legendre polynomial series Σa/sub n/P/sub n/(x) at a series of values of x. ASSOCIATED LEGENDRE evaluates the first-associated Legendre polynomial series Σb/sub n/P/sub n/ 1 (x) at a series of values of x. CONFIDENCE calculates confidence levels for chi 2 , Gaussian, or Poisson probability distributions. TWO BODY calculates the c.m. energy, the initial- and final-state c.m. momenta, and the extreme values of t and u for a 2-body reaction. ELLIPSE calculates coordinates of points for drawing an ellipse plot showing the kinematics of a 2-body reaction or decay. DALITZ RECTANGULAR calculates coordinates of points on the boundary of a rectangular Dalitz plot. DALITZ TRIANGULAR calculates coordinates of points on the boundary of a triangular Dalitz plot. There are short versions of CONFIDENCE (EVEN N and POISSON) that calculate confidence levels for the even-degree-of-freedom-chi 2 and the Poisson cases, and there is a short version of TWO BODY (CM) that calculates just the c.m. energy and initial-state momentum. The programs are written for the HP-97 calculator

Total energy calculations for structural phase transformations

International Nuclear Information System (INIS)

Ye, Y.Y.; Chan, C.T.; Ho, K.M.; Harmon, B.N.

1990-01-01

The structural integrity and physical properties of crystalline solids are frequently limited or enhanced by the occurrence of phase transformations. Martensitic transformations involve the collective displacement of atoms from one ordered state to another. Modern methods to determine the microscopic electronic changes as the atoms move are now accurate enough to evaluate the very small energy differences involved. Extensive first principles calculations for the prototypical martensitic transformation from body-centered cubic (bcc) to closepacked 9R structure in sodium metal are described. The minimum energy coordinate or configuration path between the bcc and 9R structures is determined as well as paths to other competing close-packed structures. The energy barriers and important anharmonic interactions are identified and general conclusions drawn. The calculational methods used to solve the Schrodinger equation include pseudopotentials, fast Fourier transforms, efficient matrix diagnonalization, and supercells with many atoms

Calculation Tool for Determining the Net Energy Gain

DEFF Research Database (Denmark)

Laustsen, Jacob Birck; Svendsen, Svend

2002-01-01

is dependent on both the U-values and the g-values. Beyond this it is dependent on the orientation of the windows and the climate and the actual period. This makes it difficult to choose the glazings and windows that are optimal with regard to energy performance in a given case. These facts have aroused a need...... for simple and accurate methods to determine and compare the energy performance of different window products. When choosing windows for new buildings or retrofitting a calculation tool that in a simple way determines the net energy gain from the specific windows in the actual building will ease the selection...... of the best window solution. Such a tool combined with a database with window products can make calculations of the heat loss or energy demand corresponding to the requirements in the new building code easier and more correct. In the paper, methods to determine energy performance data and the net energy gain...

Mode-by-mode summation for the zero point electromagnetic energy of an infinite cylinder

International Nuclear Information System (INIS)

Milton, K.A.; Nesterenko, A.V.; Nesterenko, V.V.

1999-01-01

Using the mode-by-mode summation technique the zero point energy of the electromagnetic field is calculated for the boundary conditions given on the surface of an infinite solid cylinder. It is assumed that the dielectric and magnetic characteristics of the material which makes up the cylinder (var-epsilon 1 ,μ 1 ) and of that which makes up the surroundings (var-epsilon 2 ,μ 2 ) obey the relation var-epsilon 1 μ 1 =var-epsilon 2 μ 2 . With this assumption all the divergences cancel. The divergences are regulated by making use of zeta function techniques. Numerical calculations are carried out for a dilute dielectric-diamagnetic cylinder and for a perfectly conducting cylindrical shell. The Casimir energy in the first case vanishes, and in the second is in a complete agreement with that obtained by DeRaad and Milton who employed a Green close-quote s function technique with an ultraviolet regulator. copyright 1999 The American Physical Society

Revisiting the fundamentals of single point incremental forming by

DEFF Research Database (Denmark)

Silva, Beatriz; Skjødt, Martin; Martins, Paulo A.F.

2008-01-01

Knowledge of the physics behind the fracture of material at the transition between the inclined wall and the corner radius of the sheet is of great importance for understanding the fundamentals of single point incremental forming (SPIF). How the material fractures, what is the state of strain...

Calculating Casimir energies in renormalizable quantum field theory

International Nuclear Information System (INIS)

Milton, Kimball A.

2003-01-01

Quantum vacuum energy has been known to have observable consequences since 1948 when Casimir calculated the force of attraction between parallel uncharged plates, a phenomenon confirmed experimentally with ever increasing precision. Casimir himself suggested that a similar attractive self-stress existed for a conducting spherical shell, but Boyer obtained a repulsive stress. Other geometries and higher dimensions have been considered over the years. Local effects, and divergences associated with surfaces and edges were studied by several authors. Quite recently, Graham et al. have reexamined such calculations, using conventional techniques of perturbative quantum field theory to remove divergences, and have suggested that previous self-stress results may be suspect. Here we show that the examples considered in their work are misleading; in particular, it is well known that in two space dimensions a circular boundary has a divergence in the Casimir energy for massless fields, while for general spatial dimension D not equal to an even integer the corresponding Casimir energy arising from massless fields interior and exterior to a hyperspherical shell is finite. It has also long been recognized that the Casimir energy for massive fields is divergent for curved boundaries. These conclusions are reinforced by a calculation of the relevant leading Feynman diagram in D and in three dimensions. There is therefore no doubt of the validity of the conventional finite Casimir calculations

Microscopic classical equations of motion calculations of high-energy heavy-ion collisions

International Nuclear Information System (INIS)

Panos, C.N.

1979-01-01

Classical microscopic nonrelativistic calculations are made for collisions between equal-mass-nuclei projectile and target with A/sub P/ = A/sub T/ = 20 for laboratory energies E/sub L/ = 117, 400, and 800 MeV/A/sub P/ and also between nuclei with A/sub P/ = A/sub T/ = 40 for E/sub L/ = 400 MeV/A/sub P/. For a given initial configuration of the projectile and target nucleons the trajectories of all nucleons are calculated classically with two-body forces between all pairs of nucleons. The implementation of the CEOM calculations is discussed in detail. More limited relativistic calculations for single initial configurations are also made. The configurations representing the initial nuclei are chosen to have a reasonable radius and kinetic energy; however, they do not saturate with the two-body potentials used. The trajectory information is analyzed to give a large number of position and momentum dependent quantities such as densities, rapidity distributions, inclusive double differential cross sections, etc. The results show that a central collision (b = 0) proceeds in three stages, an initial transparent stage, a strongly interacting stage where the dissipation is large, and finally an expansion stage for which there is considerable dissipation. Appreciable potential energy effects were found for b = 0; however, the final distributions were very similar for the scattering equivalent potentials. For lower energies (E/sub L/ approx. = 100 MeV) there is some evidence of fusion into large fragments. The thermal models for b = 0 are tested. Noncentral collisions show typical nonequilibrium and transparency features. The multiplicity distribution is obtained for A/sub P/ = A/sub T/ = 20 and E/sub L/ = 800 MeV. A comparison of the impact parameter-integrated inclusive double differential cross sections is made with the experimental data for A/sub P/ = A/sub T/ = 20, E/sub L/ = 800 MeV and shows fair agreement

Calculated stacking-fault energies of elemental metals

DEFF Research Database (Denmark)

Rosengaard, N. M.; Skriver, Hans Lomholt

1993-01-01

-sphere approximations. The results are in excellent agreement with recent layer Korringa-Kohn-Rostoker Green's-function calculations where stacking-fault energies for Ni, Cu, Rh, Pd, Ag, Ir, and Au were found by means of the the so-called force theorem. We find that the self-consistent fault energies for all the metals...

Replica exchange enveloping distribution sampling (RE-EDS): A robust method to estimate multiple free-energy differences from a single simulation.

Science.gov (United States)

Sidler, Dominik; Schwaninger, Arthur; Riniker, Sereina

2016-10-21

In molecular dynamics (MD) simulations, free-energy differences are often calculated using free energy perturbation or thermodynamic integration (TI) methods. However, both techniques are only suited to calculate free-energy differences between two end states. Enveloping distribution sampling (EDS) presents an attractive alternative that allows to calculate multiple free-energy differences in a single simulation. In EDS, a reference state is simulated which "envelopes" the end states. The challenge of this methodology is the determination of optimal reference-state parameters to ensure equal sampling of all end states. Currently, the automatic determination of the reference-state parameters for multiple end states is an unsolved issue that limits the application of the methodology. To resolve this, we have generalised the replica-exchange EDS (RE-EDS) approach, introduced by Lee et al. [J. Chem. Theory Comput. 10, 2738 (2014)] for constant-pH MD simulations. By exchanging configurations between replicas with different reference-state parameters, the complexity of the parameter-choice problem can be substantially reduced. A new robust scheme to estimate the reference-state parameters from a short initial RE-EDS simulation with default parameters was developed, which allowed the calculation of 36 free-energy differences between nine small-molecule inhibitors of phenylethanolamine N-methyltransferase from a single simulation. The resulting free-energy differences were in excellent agreement with values obtained previously by TI and two-state EDS simulations.

Quantifying He-point defect interactions in Fe through coordinated experimental and modeling studies of He-ion implanted single-crystal Fe

Energy Technology Data Exchange (ETDEWEB)

Hu, Xunxiang, E-mail: xunxianghu@berkeley.edu [Department of Nuclear Engineering, University of California, Berkeley, CA 94720-1730 (United States); Xu, Donghua; Wirth, Brian D. [Department of Nuclear Engineering, University of California, Berkeley, CA 94720-1730 (United States); Department of Nuclear Engineering, University of Tennessee, Knoxville, TN 37996-2300 (United States)

2013-11-15

Understanding the effects of helium on the microstructural evolution and mechanical properties of structural materials are among the most challenging issues in fusion materials research. In this work, we combine thermal helium desorption spectroscopy (THDS) with positron annihilation spectroscopy (PAS) and a spatially dependent cluster dynamics model to investigate the energetics of helium-point defect interactions in helium-implanted single-crystal iron. The combination of modeling and thermal desorption measurements allows identification of the binding energies of small He–V clusters, the migration energy of single vacancy and possible mechanisms (e.g., shrinkage of He{sub 3}V{sub 2} clusters) responsible for measured Helium desorption peaks, and the effect of impurities (e.g., carbon) on these values. Furthermore, the model predicts the depth dependence of the helium and helium–vacancy clusters as a function of time and temperature during the thermal desorption measurement. Here, we report the THDS measurement results as a function of He implantation energy from 10 to 40 keV at a fluence level of 1 × 10{sup 15} He/cm{sup 2}, along with selected PAS measurements. The experimental results are compared to the modeling predictions to evaluate the extent to which self-consistent values of the He-point defect binding and interaction energies and diffusivities can explain the data.

METHOD OF CALCULATION OF THE NON-STATIONARY TEMPERATURE FIELD INSIDE OF THERMAL PACKED BED ENERGY STORAGE

Directory of Open Access Journals (Sweden)

Ermuratschii V.V.

2014-04-01

Full Text Available e paper presents a method of the approximate calculation of the non-stationary temperature field inside of thermal packed bed energy storages with feasible and latent heat. Applying thermoelectric models and computational methods in electrical engineering, the task of computing non-stationary heat transfer is resolved with respect to third type boundary conditions without applying differential equations of the heat transfer. For sub-volumes of the energy storage the method is executed iteratively in spatiotemporal domain. Single-body heating is modeled for each sub-volume, and modeling conditions are assumed to be identical for remained bod-ies, located in the same sub-volume. For each iteration step the boundary conditions will be represented by re-sults at the previous step. The fulfillment of the first law of thermodynamics for system “energy storage - body” is obtained by the iterative search of the mean temperature of the energy storage. Under variable boundary con-ditions the proposed method maybe applied to calculating temperature field inside of energy storages with packed beds consisted of solid material, liquid and phase-change material. The method may also be employed to compute transient, power and performance characteristics of packed bed energy storages.

Low-energy electron dose-point kernel simulations using new physics models implemented in Geant4-DNA

Energy Technology Data Exchange (ETDEWEB)

Bordes, Julien, E-mail: julien.bordes@inserm.fr [CRCT, UMR 1037 INSERM, Université Paul Sabatier, F-31037 Toulouse (France); UMR 1037, CRCT, Université Toulouse III-Paul Sabatier, F-31037 (France); Incerti, Sébastien, E-mail: incerti@cenbg.in2p3.fr [Université de Bordeaux, CENBG, UMR 5797, F-33170 Gradignan (France); CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); Lampe, Nathanael, E-mail: nathanael.lampe@gmail.com [Université de Bordeaux, CENBG, UMR 5797, F-33170 Gradignan (France); CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); Bardiès, Manuel, E-mail: manuel.bardies@inserm.fr [CRCT, UMR 1037 INSERM, Université Paul Sabatier, F-31037 Toulouse (France); UMR 1037, CRCT, Université Toulouse III-Paul Sabatier, F-31037 (France); Bordage, Marie-Claude, E-mail: marie-claude.bordage@inserm.fr [CRCT, UMR 1037 INSERM, Université Paul Sabatier, F-31037 Toulouse (France); UMR 1037, CRCT, Université Toulouse III-Paul Sabatier, F-31037 (France)

2017-05-01

When low-energy electrons, such as Auger electrons, interact with liquid water, they induce highly localized ionizing energy depositions over ranges comparable to cell diameters. Monte Carlo track structure (MCTS) codes are suitable tools for performing dosimetry at this level. One of the main MCTS codes, Geant4-DNA, is equipped with only two sets of cross section models for low-energy electron interactions in liquid water (“option 2” and its improved version, “option 4”). To provide Geant4-DNA users with new alternative physics models, a set of cross sections, extracted from CPA100 MCTS code, have been added to Geant4-DNA. This new version is hereafter referred to as “Geant4-DNA-CPA100”. In this study, “Geant4-DNA-CPA100” was used to calculate low-energy electron dose-point kernels (DPKs) between 1 keV and 200 keV. Such kernels represent the radial energy deposited by an isotropic point source, a parameter that is useful for dosimetry calculations in nuclear medicine. In order to assess the influence of different physics models on DPK calculations, DPKs were calculated using the existing Geant4-DNA models (“option 2” and “option 4”), newly integrated CPA100 models, and the PENELOPE Monte Carlo code used in step-by-step mode for monoenergetic electrons. Additionally, a comparison was performed of two sets of DPKs that were simulated with “Geant4-DNA-CPA100” – the first set using Geant4′s default settings, and the second using CPA100′s original code default settings. A maximum difference of 9.4% was found between the Geant4-DNA-CPA100 and PENELOPE DPKs. Between the two Geant4-DNA existing models, slight differences, between 1 keV and 10 keV were observed. It was highlighted that the DPKs simulated with the two Geant4-DNA’s existing models were always broader than those generated with “Geant4-DNA-CPA100”. The discrepancies observed between the DPKs generated using Geant4-DNA’s existing models and “Geant4-DNA-CPA100” were

Atom-surface interaction: Zero-point energy formalism

International Nuclear Information System (INIS)

Paranjape, V.V.

1985-01-01

The interaction energy between an atom and a surface formed by a polar medium is derived with use of a new approach based on the zero-point energy formalism. It is shown that the energy depends on the separation Z between the atom and the surface. With increasing Z, the energy decreases according to 1/Z 3 , while with decreasing Z the energy saturates to a finite value. It is also shown that the energy is affected by the velocity of the atom, but this correction is small. Our result for large Z is consistent with the work of Manson and Ritchie [Phys. Rev. B 29, 1084 (1984)], who follow a more traditional approach to the problem

The validity of multiphase DNS initialized on the basis of single--point statistics

Science.gov (United States)

Subramaniam, Shankar

1999-11-01

A study of the point--process statistical representation of a spray reveals that single--point statistical information contained in the droplet distribution function (ddf) is related to a sequence of single surrogate--droplet pdf's, which are in general different from the physical single--droplet pdf's. The results of this study have important consequences for the initialization and evolution of direct numerical simulations (DNS) of multiphase flows, which are usually initialized on the basis of single--point statistics such as the average number density in physical space. If multiphase DNS are initialized in this way, this implies that even the initial representation contains certain implicit assumptions concerning the complete ensemble of realizations, which are invalid for general multiphase flows. Also the evolution of a DNS initialized in this manner is shown to be valid only if an as yet unproven commutation hypothesis holds true. Therefore, it is questionable to what extent DNS that are initialized in this manner constitute a direct simulation of the physical droplets.

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

International Nuclear Information System (INIS)

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

1989-08-01

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

Comparison of GATE/GEANT4 with EGSnrc and MCNP for electron dose calculations at energies between 15 keV and 20 MeV.

Science.gov (United States)

Maigne, L; Perrot, Y; Schaart, D R; Donnarieix, D; Breton, V

2011-02-07

The GATE Monte Carlo simulation platform based on the GEANT4 toolkit has come into widespread use for simulating positron emission tomography (PET) and single photon emission computed tomography (SPECT) imaging devices. Here, we explore its use for calculating electron dose distributions in water. Mono-energetic electron dose point kernels and pencil beam kernels in water are calculated for different energies between 15 keV and 20 MeV by means of GATE 6.0, which makes use of the GEANT4 version 9.2 Standard Electromagnetic Physics Package. The results are compared to the well-validated codes EGSnrc and MCNP4C. It is shown that recent improvements made to the GEANT4/GATE software result in significantly better agreement with the other codes. We furthermore illustrate several issues of general interest to GATE and GEANT4 users who wish to perform accurate simulations involving electrons. Provided that the electron step size is sufficiently restricted, GATE 6.0 and EGSnrc dose point kernels are shown to agree to within less than 3% of the maximum dose between 50 keV and 4 MeV, while pencil beam kernels are found to agree to within less than 4% of the maximum dose between 15 keV and 20 MeV.

Calculation of double energy angle differential neutron albedos for radiation shielding applications

International Nuclear Information System (INIS)

Litaize, O.; Diop, C.M.; Nimal, J.C.

2000-01-01

Void radiation shielding problems can be dealt with albedo concept which is an alternative to the complex bringing into operation of the 'exact' transport method calculations (SN, Monte Carlo). Up to here, differential albedos are used for single reflections from walls in the NARCISSE-3 propagation albedo code developed at CEA and used for project calculations. For taking into account the neutron multiple reflections on lacunar medium walls, double energy-angle differential albedos are needed. TRIPOLI-4 neutral particle transport Monte Carlo code in three dimensional geometries, has been chosen to implement a double differential albedo calculus routine and therefore to generate albedo data for different kinds of medium. The surfacic estimator, which could be used, is not enough efficient because all neutrons do not contribute to the result. A new estimator is carried out. At each collision site, during the neutron history simulation, it allows to compute the probability of the neutron to go through the medium and to come through the reflection surface in the direction and at the energy considered. This estimator is about hundred times more efficient than the surfacic estimator. (author)

Response surface methodology to simplify calculation of wood energy potency from tropical short rotation coppice species

Science.gov (United States)

Haqiqi, M. T.; Yuliansyah; Suwinarti, W.; Amirta, R.

2018-04-01

Short Rotation Coppice (SRC) system is an option to provide renewable and sustainable feedstock in generating electricity for rural area. Here in this study, we focussed on application of Response Surface Methodology (RSM) to simplify calculation protocols to point out wood chip production and energy potency from some tropical SRC species identified as Bauhinia purpurea, Bridelia tomentosa, Calliandra calothyrsus, Fagraea racemosa, Gliricidia sepium, Melastoma malabathricum, Piper aduncum, Vernonia amygdalina, Vernonia arborea and Vitex pinnata. The result showed that the highest calorific value was obtained from V. pinnata wood (19.97 MJ kg-1) due to its high lignin content (29.84 %, w/w). Our findings also indicated that the use of RSM for estimating energy-electricity of SRC wood had significant term regarding to the quadratic model (R2 = 0.953), whereas the solid-chip ratio prediction was accurate (R2 = 1.000). In the near future, the simple formula will be promising to calculate energy production easily from woody biomass, especially from SRC species.

Experimental validation of decay heat calculation codes and associated nuclear data libraries for fusion energy

International Nuclear Information System (INIS)

Maekawa, Fujio; Wada, Masayuki; Ikeda, Yujiro

2001-01-01

Validity of decay heat calculations for safety designs of fusion reactors was investigated by using decay heat experimental data on thirty-two fusion reactor relevant materials obtained at the 14-MeV neutron source facility of FNS in JAERI. Calculation codes developed in Japan, ACT4 and CINAC version 4, and nuclear data bases such as JENDL/Act-96, FENDL/A-2.0 and Lib90 were used for the calculation. Although several corrections in algorithms for both the calculation codes were needed, it was shown by comparing calculated results with the experimental data that most of activation cross sections and decay data were adequate. In cases of type 316 stainless steel and copper which were important for ITER, prediction accuracy of decay heat within ±10% was confirmed. However, it was pointed out that there were some problems in parts of data such as improper activation cross sections, e,g., the 92 Mo(n, 2n) 91g Mo reaction in FENDL, and lack of activation cross section data, e.g., the 138 Ba(n, 2n) 137m Ba reaction in JENDL. Modifications of cross section data were recommended for 19 reactions in JENDL and FENDL. It was also pointed out that X-ray and conversion electron energies should be included in decay data. (author)

Experimental validation of decay heat calculation codes and associated nuclear data libraries for fusion energy

Energy Technology Data Exchange (ETDEWEB)

Maekawa, Fujio; Wada, Masayuki; Ikeda, Yujiro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

2001-01-01

Validity of decay heat calculations for safety designs of fusion reactors was investigated by using decay heat experimental data on thirty-two fusion reactor relevant materials obtained at the 14-MeV neutron source facility of FNS in JAERI. Calculation codes developed in Japan, ACT4 and CINAC version 4, and nuclear data bases such as JENDL/Act-96, FENDL/A-2.0 and Lib90 were used for the calculation. Although several corrections in algorithms for both the calculation codes were needed, it was shown by comparing calculated results with the experimental data that most of activation cross sections and decay data were adequate. In cases of type 316 stainless steel and copper which were important for ITER, prediction accuracy of decay heat within {+-}10% was confirmed. However, it was pointed out that there were some problems in parts of data such as improper activation cross sections, e,g., the {sup 92}Mo(n, 2n){sup 91g}Mo reaction in FENDL, and lack of activation cross section data, e.g., the {sup 138}Ba(n, 2n){sup 137m}Ba reaction in JENDL. Modifications of cross section data were recommended for 19 reactions in JENDL and FENDL. It was also pointed out that X-ray and conversion electron energies should be included in decay data. (author)

Energy-efficient and preservable windows. Measurements and calculations; Energieffektive bevaringsverdige vinduer. Maalinger og beregninger

Energy Technology Data Exchange (ETDEWEB)

Homb, Anders; Uvsloekk, Sivert

2012-11-01

SINTEF has carried out a project for Cultural Heritage and Enova to document specific qualities of energy-efficient and preservable windows. The work has been based on an older type two-rams window with simple frames and one glass divided into three squares of horizontal crossbars. There were produced two kinds of commodity window, respectively, with single glazing with Insulating. Measurements and calculations have been performed with two different distances from the outer glass to the last frame. The project had the following contents: Measurements of the U-value, Calculation of U-value of accurate and simplified method, Measurements of air density and drying ability, Measurement and evaluation of sound insulation, Estimation of the heat balance (eb)

Monte carlo calculation of energy deposition and ionization yield for high energy protons

International Nuclear Information System (INIS)

Wilson, W.E.; McDonald, J.C.; Coyne, J.J.; Paretzke, H.G.

1985-01-01

Recent calculations of event size spectra for neutrons use a continuous slowing down approximation model for the energy losses experienced by secondary charged particles (protons and alphas) and thus do not allow for straggling effects. Discrepancies between the calculations and experimental measurements are thought to be, in part, due to the neglect of straggling. A tractable way of including stochastics in radiation transport calculations is via the Monte Carlo method and a number of efforts directed toward simulating positive ion track structure have been initiated employing this technique. Recent results obtained with our updated and extended MOCA code for charged particle track structure are presented here. Major emphasis has been on calculating energy deposition and ionization yield spectra for recoil proton crossers since they are the most prevalent event type at high energies (>99% at 14 MeV) for small volumes. Neutron event-size spectra can be obtained from them by numerical summing and folding techniques. Data for ionization yield spectra are presented for simulated recoil protons up to 20 MeV in sites of diameters 2-1000 nm

'Saddle-point' ionization

International Nuclear Information System (INIS)

Gay, T.J.; Hale, E.B.; Irby, V.D.; Olson, R.E.; Missouri Univ., Rolla; Berry, H.G.

1988-01-01

We have studied the ionization of rare gases by protons at intermediate energies, i.e., energies at which the velocities of the proton and the target-gas valence electrons are comparable. A significant channel for electron production in the forward direction is shown to be 'saddle-point' ionization, in which electrons are stranded on or near the saddle-point of electric potential between the receding projectile and the ionized target. Such electrons yield characteristic energy spectra, and contribute significantly to forward-electron-production cross sections. Classical trajectory Monte Carlo calculations are found to provide qualitative agreement with our measurements and the earlier measurements of Rudd and coworkers, and reproduce, in detail, the features of the general ionization spectra. (orig.)

77 FR 23238 - Guidelines for Home Energy Professionals: Standard Work Specifications for Single Family Energy...

Science.gov (United States)

2012-04-18

...: Comments on the Guidelines for Home Energy Professionals: Standard Work Specifications for Single Family... DEPARTMENT OF ENERGY Office of Energy Efficiency and Renewable Energy Guidelines for Home Energy Professionals: Standard Work Specifications for Single Family Energy Upgrades AGENCY: Office of Energy...

Energy challenges of the Single Market

International Nuclear Information System (INIS)

Blakey, S.

1991-01-01

The Single Market Initiatives promise to reshape many areas of western Europe's energy markets. They will entail a number of changes for the Continent's oil, gas, electricity, and coal businesses. Some of those changes promise to improve market efficiency, others threaten to restrict it. Current negotiations could have a particularly far-reaching impact on western Europe's gas markets, which according to some reports, do not require any alternations. While western Europe's energy industry makes ready for the single market, eastern Europe's energy sector awaits the European Energy Charger, a multilateral agreement that could completely renovate the rules of this region's energy game. The rule changes could prove to be especially important for businesses from the United States. This paper examines this reshaping of Europe. It considers the ways in which old arrangements might be transformed into a new, but not necessarily improved, European order

Reorganization energy upon charging a single molecule on an insulator measured by atomic force microscopy

Science.gov (United States)

Fatayer, Shadi; Schuler, Bruno; Steurer, Wolfram; Scivetti, Ivan; Repp, Jascha; Gross, Leo; Persson, Mats; Meyer, Gerhard

2018-05-01

Intermolecular single-electron transfer on electrically insulating films is a key process in molecular electronics1-4 and an important example of a redox reaction5,6. Electron-transfer rates in molecular systems depend on a few fundamental parameters, such as interadsorbate distance, temperature and, in particular, the Marcus reorganization energy7. This crucial parameter is the energy gain that results from the distortion of the equilibrium nuclear geometry in the molecule and its environment on charging8,9. The substrate, especially ionic films10, can have an important influence on the reorganization energy11,12. Reorganization energies are measured in electrochemistry13 as well as with optical14,15 and photoemission spectroscopies16,17, but not at the single-molecule limit and nor on insulating surfaces. Atomic force microscopy (AFM), with single-charge sensitivity18-22, atomic-scale spatial resolution20 and operable on insulating films, overcomes these challenges. Here, we investigate redox reactions of single naphthalocyanine (NPc) molecules on multilayered NaCl films. Employing the atomic force microscope as an ultralow current meter allows us to measure the differential conductance related to transitions between two charge states in both directions. Thereby, the reorganization energy of NPc on NaCl is determined as (0.8 ± 0.2) eV, and density functional theory (DFT) calculations provide the atomistic picture of the nuclear relaxations on charging. Our approach presents a route to perform tunnelling spectroscopy of single adsorbates on insulating substrates and provides insight into single-electron intermolecular transport.

A novel lattice energy calculation technique for simple inorganic crystals

Energy Technology Data Exchange (ETDEWEB)

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

2017-01-01

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

New method of ionization energy calculation for two-electron ions

International Nuclear Information System (INIS)

Ershov, D.K.

1997-01-01

A new method for calculation of the ionization energy of two-electron ions is proposed. The method is based on the calculation of the energy of second electron interaction with the field of an one-electron ion the potential of which is well known

Zero Point Energy and the Dirac Equation

OpenAIRE

Forouzbakhsh, Farshid

2007-01-01

Zero Point Energy (ZPE) describes the random electromagnetic oscillations that are left in the vacuum after all other energy has been removed. One way to explain this is by means of the uncertainty principle of quantum physics, which implies that it is impossible to have a zero energy condition.I this article, the ZPE is explained by using a novel description of the graviton. This is based on the behavior of photons in gravitational field, leading to a new definition of the graviton. In effec...

Optimization design of energy deposition on single expansion ramp nozzle

Science.gov (United States)

Ju, Shengjun; Yan, Chao; Wang, Xiaoyong; Qin, Yupei; Ye, Zhifei

2017-11-01

Optimization design has been widely used in the aerodynamic design process of scramjets. The single expansion ramp nozzle is an important component for scramjets to produces most of thrust force. A new concept of increasing the aerodynamics of the scramjet nozzle with energy deposition is presented. The essence of the method is to create a heated region in the inner flow field of the scramjet nozzle. In the current study, the two-dimensional coupled implicit compressible Reynolds Averaged Navier-Stokes and Menter's shear stress transport turbulence model have been applied to numerically simulate the flow fields of the single expansion ramp nozzle with and without energy deposition. The numerical results show that the proposal of energy deposition can be an effective method to increase force characteristics of the scramjet nozzle, the thrust coefficient CT increase by 6.94% and lift coefficient CN decrease by 26.89%. Further, the non-dominated sorting genetic algorithm coupled with the Radial Basis Function neural network surrogate model has been employed to determine optimum location and density of the energy deposition. The thrust coefficient CT and lift coefficient CN are selected as objective functions, and the sampling points are obtained numerically by using a Latin hypercube design method. The optimized thrust coefficient CT further increase by 1.94%, meanwhile, the optimized lift coefficient CN further decrease by 15.02% respectively. At the same time, the optimized performances are in good and reasonable agreement with the numerical predictions. The findings suggest that scramjet nozzle design and performance can benefit from the application of energy deposition.

Efficient Wave Energy Amplification with Wave Reflectors

DEFF Research Database (Denmark)

Kramer, Morten Mejlhede; Frigaard, Peter Bak

2002-01-01

Wave Energy Converters (WEC's) extract wave energy from a limited area, often a single point or line even though the wave energy is generally spread out along the wave crest. By the use of wave reflectors (reflecting walls) the wave energy is effectively focused and increased to approximately 130......-140%. In the paper a procedure for calculating the efficiency and optimizing the geometry of wave reflectors are described, this by use of a 3D boundary element method. The calculations are verified by laboratory experiments and a very good agreement is found. The paper gives estimates of possible power benifit...... for different geometries of the wave reflectors and optimal geometrical design parameters are specified. On this basis inventors of WEC's can evaluate whether a specific WEC possible could benefit from wave reflectors....

The Point Zoro Symmetric Single-Step Procedure for Simultaneous Estimation of Polynomial Zeros

Directory of Open Access Journals (Sweden)

Mansor Monsi

2012-01-01

Full Text Available The point symmetric single step procedure PSS1 has R-order of convergence at least 3. This procedure is modified by adding another single-step, which is the third step in PSS1. This modified procedure is called the point zoro symmetric single-step PZSS1. It is proven that the R-order of convergence of PZSS1 is at least 4 which is higher than the R-order of convergence of PT1, PS1, and PSS1. Hence, computational time is reduced since this procedure is more efficient for bounding simple zeros simultaneously.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Science.gov (United States)

Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

2013-08-15

Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

Single particle tracking and single molecule energy transfer

CERN Document Server

Bräuchle, Christoph; Michaelis, Jens

2009-01-01

Closing a gap in the literature, this handbook gathers all the information on single particle tracking and single molecule energy transfer. It covers all aspects of this hot and modern topic, from detecting virus entry to membrane diffusion, and from protein folding using spFRET to coupled dye systems, as well recent achievements in the field. Throughout, the first-class editors and top international authors present content of the highest quality, making this a must-have for physical chemists, spectroscopists, molecular physicists and biochemists.

Common fixed points of single-valued and multivalued maps

Directory of Open Access Journals (Sweden)

Yicheng Liu

2005-01-01

Full Text Available We define a new property which contains the property (EA for a hybrid pair of single- and multivalued maps and give some new common fixed point theorems under hybrid contractive conditions. Our results extend previous ones. As an application, we give a partial answer to the problem raised by Singh and Mishra.

A Python tool to set up relative free energy calculations in GROMACS.

Science.gov (United States)

Klimovich, Pavel V; Mobley, David L

2015-11-01

Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of finding a common substructure and mapping the transformation to be applied. Here we present a tool, alchemical-setup.py, that automatically generates all the input files needed to perform relative solvation and binding free energy calculations with the MD package GROMACS. When combined with Lead Optimization Mapper (LOMAP; Liu et al. in J Comput Aided Mol Des 27(9):755-770, 2013), recently developed in our group, alchemical-setup.py allows fully automated setup of relative free energy calculations in GROMACS. Taking a graph of the planned calculations and a mapping, both computed by LOMAP, our tool generates the topology and coordinate files needed to perform relative free energy calculations for a given set of molecules, and provides a set of simulation input parameters. The tool was validated by performing relative hydration free energy calculations for a handful of molecules from the SAMPL4 challenge (Mobley et al. in J Comput Aided Mol Des 28(4):135-150, 2014). Good agreement with previously published results and the straightforward way in which free energy calculations can be conducted make alchemical-setup.py a promising tool for automated setup of relative solvation and binding free energy calculations.

Energy-dependent point interactions in one dimension

International Nuclear Information System (INIS)

Coutinho, F A B; Nogami, Y; Tomio, Lauro; Toyama, F M

2005-01-01

We consider a new type of point interaction in one-dimensional quantum mechanics. It is characterized by a boundary condition at the origin that involves the second and/or higher order derivatives of the wavefunction. The interaction is effectively energy dependent. It leads to a unitary S-matrix for the transmission-reflection problem. The energy dependence of the interaction can be chosen such that any given unitary S-matrix (or the transmission and reflection coefficients) can be reproduced at all energies. Generalization of the results to coupled-channel cases is discussed

A modified variation-perturbation approach to zero-point vibrational motion

DEFF Research Database (Denmark)

Åstrand, Per-Olof; Ruud, K.; Sundholm, D.

2000-01-01

We present a detailed investigation of the perturbation approach for calculating zero-point vibrational contributions to molecular properties. It is demonstrated that if the sum of the potential energy and the zero-point vibrational energy is regarded as an effective potential energy, the leading...

Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

International Nuclear Information System (INIS)

Artem’ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

2016-01-01

We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2–5 nm and for neutron energies 3 × 10 -7 –10 -3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder

Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

Science.gov (United States)

Artem'ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

2016-01-01

We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2-5 nm and for neutron energies 3 × 10-7-10-3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

Energy Technology Data Exchange (ETDEWEB)

Artem’ev, V. A., E-mail: niitm@inbox.ru [Research Institute of Materials Technology (Russian Federation); Nezvanov, A. Yu. [Moscow State Industrial University (Russian Federation); Nesvizhevsky, V. V. [Institut Max von Laue—Paul Langevin (France)

2016-01-15

We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2–5 nm and for neutron energies 3 × 10{sup -7}–10{sup -3} eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

Optimization Algorithms for Calculation of the Joint Design Point in Parallel Systems

DEFF Research Database (Denmark)

Enevoldsen, I.; Sørensen, John Dalsgaard

1992-01-01

In large structures it is often necessary to estimate the reliability of the system by use of parallel systems. Optimality criteria-based algorithms for calculation of the joint design point in a parallel system are described and efficient active set strategies are developed. Three possible...

Calculation of gamma ray dose buildup factors in water for isotropic point, plane mono directional and line sources using MCNP code

International Nuclear Information System (INIS)

Atak, H.; Celikten, O. S.; Tombakoglu, M.

2009-01-01

Gamma ray dose buildup factors in water for isotropic point, plane mono directional and infinite/finite line sources were calculated using the MCNP code. The buildup factors are determined for gamma ray energies of 1, 2, 3 and 4 Mev and for shield thicknesses of 1, 2, 4 and 7 mean free paths. The calculated buildup factors were then fitted in the Taylor and Berger forms. For the line sources a buildup factor table was also constructed using the Sievert function and the constants in Taylor form derived in this study to compare with the Monte Carlo results. All buildup factors were compared with the tabulated data given in literature. In order to reduce the statistical errors on buildup factors, 'forced collision' option was used in the MCNP calculations.

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

International Nuclear Information System (INIS)

Rodriguez, V.D.

2003-01-01

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

Doppler Temperature Coefficient Calculations Using Adjoint-Weighted Tallies and Continuous Energy Cross Sections in MCNP6

Science.gov (United States)

Gonzales, Matthew Alejandro

The calculation of the thermal neutron Doppler temperature reactivity feedback co-efficient, a key parameter in the design and safe operation of advanced reactors, using first order perturbation theory in continuous energy Monte Carlo codes is challenging as the continuous energy adjoint flux is not readily available. Traditional approaches of obtaining the adjoint flux attempt to invert the random walk process as well as require data corresponding to all temperatures and their respective temperature derivatives within the system in order to accurately calculate the Doppler temperature feedback. A new method has been developed using adjoint-weighted tallies and On-The-Fly (OTF) generated continuous energy cross sections within the Monte Carlo N-Particle (MCNP6) transport code. The adjoint-weighted tallies are generated during the continuous energy k-eigenvalue Monte Carlo calculation. The weighting is based upon the iterated fission probability interpretation of the adjoint flux, which is the steady state population in a critical nuclear reactor caused by a neutron introduced at that point in phase space. The adjoint-weighted tallies are produced in a forward calculation and do not require an inversion of the random walk. The OTF cross section database uses a high order functional expansion between points on a user-defined energy-temperature mesh in which the coefficients with respect to a polynomial fitting in temperature are stored. The coefficients of the fits are generated before run- time and called upon during the simulation to produce cross sections at any given energy and temperature. The polynomial form of the OTF cross sections allows the possibility of obtaining temperature derivatives of the cross sections on-the-fly. The use of Monte Carlo sampling of adjoint-weighted tallies and the capability of computing derivatives of continuous energy cross sections with respect to temperature are used to calculate the Doppler temperature coefficient in a research

Holistic energy retrofitting of multi-storey building to low energy level

DEFF Research Database (Denmark)

Morelli, Martin; Tommerup, Henrik M.; Tafdrup, Morten K.

2011-01-01

a holistic energy retrofitting of a multi-storey building from 1930 with facades worth preserving. Different single measures, e.g. windows and wall insulation, are assessed with regard to energy saving and economy. The best performing single measures are combined in a holistic retrofitting. The total energy...... consumption of the holistic solution is theoretically calculated, and the economy is documented based on calculations of cost of conserved energy. The results show that many single measures are cost-effective. However, when they are combined, the holistic retrofitting solution turns out not to be cost...

Single and double charge transfer in Be/sup 4+/+He collisions: A molecular (Feshbach) approach

International Nuclear Information System (INIS)

Martin, F.; Riera, A.; Yaez, M.

1986-01-01

In recent articles, we pointed out the fundamental difference between the molecular treatment of processes involving a multicharged ion and hydrogen or helium atoms, which is the (formal) autoionizing character of the molecular channels, and we reported a (new) implementation of the Feshbach method to calculate the molecular energies and couplings. In the present work we use the wave functions calculated with this Feshbach method for the BeHe/sup 4+/ quasimolecule, introduce a common translation factor in the formalism, and calculate the single and double charge-exchange cross sections in Be/sup 4+/+He(1s 2 ) collisions for impact energies 0.2--20 keV/amu. The mechanisms of the processes are discussed in detail

Single and double charge transfer in Be/sup 4+/+He collisions: A molecular (Feshbach) approach

Energy Technology Data Exchange (ETDEWEB)

Martin, F.; Riera, A.; Yaez, M.

1986-12-01

In recent articles, we pointed out the fundamental difference between the molecular treatment of processes involving a multicharged ion and hydrogen or helium atoms, which is the (formal) autoionizing character of the molecular channels, and we reported a (new) implementation of the Feshbach method to calculate the molecular energies and couplings. In the present work we use the wave functions calculated with this Feshbach method for the BeHe/sup 4+/ quasimolecule, introduce a common translation factor in the formalism, and calculate the single and double charge-exchange cross sections in Be/sup 4+/+He(1s/sup 2/) collisions for impact energies 0.2--20 keV/amu. The mechanisms of the processes are discussed in detail.

CaFE: a tool for binding affinity prediction using end-point free energy methods.

Science.gov (United States)

Liu, Hui; Hou, Tingjun

2016-07-15

Accurate prediction of binding free energy is of particular importance to computational biology and structure-based drug design. Among those methods for binding affinity predictions, the end-point approaches, such as MM/PBSA and LIE, have been widely used because they can achieve a good balance between prediction accuracy and computational cost. Here we present an easy-to-use pipeline tool named Calculation of Free Energy (CaFE) to conduct MM/PBSA and LIE calculations. Powered by the VMD and NAMD programs, CaFE is able to handle numerous static coordinate and molecular dynamics trajectory file formats generated by different molecular simulation packages and supports various force field parameters. CaFE source code and documentation are freely available under the GNU General Public License via GitHub at https://github.com/huiliucode/cafe_plugin It is a VMD plugin written in Tcl and the usage is platform-independent. tingjunhou@zju.edu.cn. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Finite field-energy of a point charge in QED

International Nuclear Information System (INIS)

Costa, Caio V; Gitman, Dmitry M; Shabad, Anatoly E

2015-01-01

We consider a simple nonlinear (quartic in the fields) gauge-invariant modification of classical electrodynamics, to show that it possesses a regularizing ability sufficient to make the field energy of a point charge finite. The model is exactly solved in the class of static central-symmetric electric fields. Collation with quantum electrodynamics (QED) results in the total field energy of a point elementary charge about twice the electron mass. The proof of the finiteness of the field energy is extended to include any polynomial selfinteraction, thereby the one that stems from the truncated expansion of the Euler–Heisenberg local Lagrangian in QED in powers of the field strength. (paper)

Zero-point energy, tunnelling, and vibrational adiabaticity in the Mu + H2 reaction

Science.gov (United States)

Mielke, Steven L.; Garrett, Bruce C.; Fleming, Donald G.; Truhlar, Donald G.

2015-01-01

Isotopic substitution of muonium for hydrogen provides an unparalleled opportunity to deepen our understanding of quantum mass effects on chemical reactions. A recent topical review in this journal of the thermal and vibrationally state-selected reaction of Mu with H2 raises a number of issues that are addressed here. We show that some earlier quantum mechanical calculations of the Mu + H2 reaction, which are highlighted in this review, and which have been used to benchmark approximate methods, are in error by as much as 19% in the low-temperature limit. We demonstrate that an approximate treatment of the Born-Oppenheimer diagonal correction that was used in some recent studies is not valid for treating the vibrationally state-selected reaction. We also discuss why vibrationally adiabatic potentials that neglect bend zero-point energy are not a useful analytical tool for understanding reaction rates, and why vibrationally non-adiabatic transitions cannot be understood by considering tunnelling through vibrationally adiabatic potentials. Finally, we present calculations on a hierarchical family of potential energy surfaces to assess the sensitivity of rate constants to the quality of the potential surface.

The inclusion of long-range polarisation functions in calculations of low-energy e+-H2 scattering using the Kohn method

International Nuclear Information System (INIS)

Armour, E.A.G.; Plummer, M.

1989-01-01

An explanation is given of why it is necessary to include long-range polarisation functions in the trial function when carrying out Kohn calculations of low-energy positron (and electron) scattering by atoms and simple molecules. The asymptotic form of these functions in low-energy e + -H 2 scattering is deduced. Appropriate functions with this asymptotic form are used to represent the closed-channel part of the wavefunction in a Kohn calculation of the lowest partial wave of Σ u + symmetry in e + -H 2 scattering at very low energies. For k≤0.03a 0 -1 , the results obtained are in good agreement with those obtained using the Born approximation and the asymptotic forms of the static and polarisation potentials. The relationship is pointed out between this method of taking into account long-range polarisation and the polarised pseudostate method used in R-matrix calculations. (author)

ENERGY DISSIPATION IN MAGNETIC NULL POINTS AT KINETIC SCALES

International Nuclear Information System (INIS)

Olshevsky, Vyacheslav; Lapenta, Giovanni; Divin, Andrey; Eriksson, Elin; Markidis, Stefano

2015-01-01

We use kinetic particle-in-cell and MHD simulations supported by an observational data set to investigate magnetic reconnection in clusters of null points in space plasma. The magnetic configuration under investigation is driven by fast adiabatic flux rope compression that dissipates almost half of the initial magnetic field energy. In this phase powerful currents are excited producing secondary instabilities, and the system is brought into a state of “intermittent turbulence” within a few ion gyro-periods. Reconnection events are distributed all over the simulation domain and energy dissipation is rather volume-filling. Numerous spiral null points interconnected via their spines form null lines embedded into magnetic flux ropes; null point pairs demonstrate the signatures of torsional spine reconnection. However, energy dissipation mainly happens in the shear layers formed by adjacent flux ropes with oppositely directed currents. In these regions radial null pairs are spontaneously emerging and vanishing, associated with electron streams and small-scale current sheets. The number of spiral nulls in the simulation outweighs the number of radial nulls by a factor of 5–10, in accordance with Cluster observations in the Earth's magnetosheath. Twisted magnetic fields with embedded spiral null points might indicate the regions of major energy dissipation for future space missions such as the Magnetospheric Multiscale Mission

Experimental verification of stored energy calculations

International Nuclear Information System (INIS)

Hann, C.R.; Christensen, J.A.; Lanning, D.D.; Marshall, R.K.; Williford, R.E.

1975-01-01

A description is provided of irradiation tests designed to provide data needed to verify existing steady state fuel performance codes. The tests are being conducted in the Halden Reactor, and are designed to provide data pertinent to stored energy calculations over a range of linear heat ratings utilized in contemporary power reactors

Anomalies in Ward identities revisited. Explicit calculation of the three point functions

International Nuclear Information System (INIS)

Dalmolin, Fabricio Tronco

2007-01-01

others already performed within the same issue. In particular, in one of such investigation a pioneer and traditional reference has been revisited by using the alternative strategy mentioned above. In such study, a systematic treatment of purely fermionic one, two and three point functions, associated to scalar, pseudo-scalar, vector and axial-vector densities, has done. There, however, only the explicit expressions for one and two point functions were developed. The conclusions pointed out, in a very clear way, that the association between intrinsic ambiguities of the perturbative calculation and violations in symmetry properties is not consistent. At the same time, it was concluded that only in an investigation where the explicit forms for the three point functions involved are considered clean and sound conclusions can be extracted. This is due to the fact that, in the relevant symmetry properties, it is involved three ward identities and a low energy limit. This is precisely the main purpose of the present work: to promote a detailed investigation of the relations among green functions and ward identities, within the context of a model having only one specie of 1/2 spin fermionic field, that consider all the amplitudes having superficial degree of divergence higher than the logarithmic one, in a similar way as that made in the work of Gerstein and Jackiw, taking however the explicit form for the three point functions. This is one to get in the analysis, simultaneously, the ward identities and the low energy limits involved in the anomalous amplitudes as required by the Sutherland-Veltman theorem, in order to get an adequate understanding of the anomaly phenomena. We will show that our final results can be mapped in those found with the use of the Dimensional Regularization, in situation where this technique can be applied, or in those of Gerstein and Jackiw, however with conflicting interpretations. Finally, we will show that in the context of the adopted technique

Calculations of energy consumption in ventilation systems

Energy Technology Data Exchange (ETDEWEB)

Kreslins, Andris; Ramata, Anna [Riga Technical University (Latvia)], e-mail: kreslins@rbf.rtu.lv, email: Anna.Ramata@rtu.lv

2011-07-01

Energy cost is an important economic factor in the food industry production process. With the rising price of energy, a reduction in energy consumption would greatly impact production and the end product. The aim of this study was to develop a methodology for optimizing energy consumption. A comparison between a traditional ventilation system and a mechanical system was carried out; the necessary enthalpy for heating the air supply and thermal energy consumption were calculated and compared for both systems during the heating season, from October to April, using climatological data for Latvia. Results showed that energy savings of 46% to 87% can be achieved by applying the methodology in the design of industrial buildings; in addition, a well-designed ventilation system increases the workers' productivity. This study presented a methodology which can optimize energy consumption in the food industry sector.

Using the fast fourier transform in binding free energy calculations.

Science.gov (United States)

Nguyen, Trung Hai; Zhou, Huan-Xiang; Minh, David D L

2018-04-30

According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the unbound ligand ensemble and a rigid receptor. Here, we use the fast Fourier transform (FFT) to efficiently evaluate BPMFs by calculating interaction energies when rigid ligand configurations from the unbound ensemble are discretely translated across rigid receptor conformations. Results for standard binding free energies between T4 lysozyme and 141 small organic molecules are in good agreement with previous alchemical calculations based on (1) a flexible complex ( R≈0.9 for 24 systems) and (2) flexible ligand with multiple rigid receptor configurations ( R≈0.8 for 141 systems). While the FFT is routinely used for molecular docking, to our knowledge this is the first time that the algorithm has been used for rigorous binding free energy calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Point defects and atomic transport in crystals

International Nuclear Information System (INIS)

Lidiard, A.B.

1981-02-01

There are two principle aspects to the theory of atomic transport in crystals as caused by the action of point defects, namely (1) the calculation of relevant properties of the point defects (energies and other thermodynamic characteristics of the different possible defects, activation energies and other mobility parameters) and (2) the statistical mechanics of assemblies of defects, both equilibrium and non-equilibrium assemblies. In the five lectures given here both these aspects are touched on. The first two lectures are concerned with the calculation of relevant point defect properties, particularly in ionic crystals. The first lecture is more general, the second is concerned particularly with some recent calculations of the free volumes of formation of defects in various ionic solids; these solve a rather long-standing problem in this area. The remaining three lectures are concerned with the kinetic theory of defects mainly in relaxation, drift and diffusion situations

Suitability of point kernel dose calculation techniques in brachytherapy treatment planning

Directory of Open Access Journals (Sweden)

Lakshminarayanan Thilagam

2010-01-01

Full Text Available Brachytherapy treatment planning system (TPS is necessary to estimate the dose to target volume and organ at risk (OAR. TPS is always recommended to account for the effect of tissue, applicator and shielding material heterogeneities exist in applicators. However, most brachytherapy TPS software packages estimate the absorbed dose at a point, taking care of only the contributions of individual sources and the source distribution, neglecting the dose perturbations arising from the applicator design and construction. There are some degrees of uncertainties in dose rate estimations under realistic clinical conditions. In this regard, an attempt is made to explore the suitability of point kernels for brachytherapy dose rate calculations and develop new interactive brachytherapy package, named as BrachyTPS, to suit the clinical conditions. BrachyTPS is an interactive point kernel code package developed to perform independent dose rate calculations by taking into account the effect of these heterogeneities, using two regions build up factors, proposed by Kalos. The primary aim of this study is to validate the developed point kernel code package integrated with treatment planning computational systems against the Monte Carlo (MC results. In the present work, three brachytherapy applicators commonly used in the treatment of uterine cervical carcinoma, namely (i Board of Radiation Isotope and Technology (BRIT low dose rate (LDR applicator and (ii Fletcher Green type LDR applicator (iii Fletcher Williamson high dose rate (HDR applicator, are studied to test the accuracy of the software. Dose rates computed using the developed code are compared with the relevant results of the MC simulations. Further, attempts are also made to study the dose rate distribution around the commercially available shielded vaginal applicator set (Nucletron. The percentage deviations of BrachyTPS computed dose rate values from the MC results are observed to be within plus/minus 5

FireProt: Energy- and Evolution-Based Computational Design of Thermostable Multiple-Point Mutants.

Science.gov (United States)

Bednar, David; Beerens, Koen; Sebestova, Eva; Bendl, Jaroslav; Khare, Sagar; Chaloupkova, Radka; Prokop, Zbynek; Brezovsky, Jan; Baker, David; Damborsky, Jiri

2015-11-01

There is great interest in increasing proteins' stability to enhance their utility as biocatalysts, therapeutics, diagnostics and nanomaterials. Directed evolution is a powerful, but experimentally strenuous approach. Computational methods offer attractive alternatives. However, due to the limited reliability of predictions and potentially antagonistic effects of substitutions, only single-point mutations are usually predicted in silico, experimentally verified and then recombined in multiple-point mutants. Thus, substantial screening is still required. Here we present FireProt, a robust computational strategy for predicting highly stable multiple-point mutants that combines energy- and evolution-based approaches with smart filtering to identify additive stabilizing mutations. FireProt's reliability and applicability was demonstrated by validating its predictions against 656 mutations from the ProTherm database. We demonstrate that thermostability of the model enzymes haloalkane dehalogenase DhaA and γ-hexachlorocyclohexane dehydrochlorinase LinA can be substantially increased (ΔTm = 24°C and 21°C) by constructing and characterizing only a handful of multiple-point mutants. FireProt can be applied to any protein for which a tertiary structure and homologous sequences are available, and will facilitate the rapid development of robust proteins for biomedical and biotechnological applications.

FireProt: Energy- and Evolution-Based Computational Design of Thermostable Multiple-Point Mutants.

Directory of Open Access Journals (Sweden)

David Bednar

2015-11-01

Full Text Available There is great interest in increasing proteins' stability to enhance their utility as biocatalysts, therapeutics, diagnostics and nanomaterials. Directed evolution is a powerful, but experimentally strenuous approach. Computational methods offer attractive alternatives. However, due to the limited reliability of predictions and potentially antagonistic effects of substitutions, only single-point mutations are usually predicted in silico, experimentally verified and then recombined in multiple-point mutants. Thus, substantial screening is still required. Here we present FireProt, a robust computational strategy for predicting highly stable multiple-point mutants that combines energy- and evolution-based approaches with smart filtering to identify additive stabilizing mutations. FireProt's reliability and applicability was demonstrated by validating its predictions against 656 mutations from the ProTherm database. We demonstrate that thermostability of the model enzymes haloalkane dehalogenase DhaA and γ-hexachlorocyclohexane dehydrochlorinase LinA can be substantially increased (ΔTm = 24°C and 21°C by constructing and characterizing only a handful of multiple-point mutants. FireProt can be applied to any protein for which a tertiary structure and homologous sequences are available, and will facilitate the rapid development of robust proteins for biomedical and biotechnological applications.

Calculations of the stress intensity factor on a specimen for a four-point bend

International Nuclear Information System (INIS)

Lauerova, D.

1995-02-01

The stress intensity factor K I was calculated in dependence on the crack length in a sample for a (non-standard) four-point bend assuming elastic properties of the material. It is shown that the SYSTUS code gives the best results when calculating the K I value from the J-integral. 4 tabs., 12 figs., 4 refs

Importance iteration in MORSE Monte Carlo calculations

International Nuclear Information System (INIS)

Kloosterman, J.L.; Hoogenboom, J.E.

1994-01-01

An expression to calculate point values (the expected detector response of a particle emerging from a collision or the source) is derived and implemented in the MORSE-SGC/S Monte Carlo code. It is outlined how these point values can be smoothed as a function of energy and as a function of the optical thickness between the detector and the source. The smoothed point values are subsequently used to calculate the biasing parameters of the Monte Carlo runs to follow. The method is illustrated by an example that shows that the obtained biasing parameters lead to a more efficient Monte Carlo calculation

Importance iteration in MORSE Monte Carlo calculations

International Nuclear Information System (INIS)

Kloosterman, J.L.; Hoogenboom, J.E.

1994-02-01

An expression to calculate point values (the expected detector response of a particle emerging from a collision or the source) is derived and implemented in the MORSE-SGC/S Monte Carlo code. It is outlined how these point values can be smoothed as a function of energy and as a function of the optical thickness between the detector and the source. The smoothed point values are subsequently used to calculate the biasing parameters of the Monte Carlo runs to follow. The method is illustrated by an example, which shows that the obtained biasing parameters lead to a more efficient Monte Carlo calculation. (orig.)

The technique of obtaining single-energy γ-rays in calibrating energy response of detector

International Nuclear Information System (INIS)

Li Rurong; Peng Taiping; Hu Mengchun; Li Zhongbao

2004-01-01

This paper introduces the principle of transforming γ-rays from 60 Co into a series of single-energy γ-rays and stresses the technique of shielding radiation-interfere and reducing energy-dispersion. The Single-energy γ-rays of any energy in the range of 0.36-1.02 MeV may be obtained by means of this technique. (authors)

Free energy calculations, enhanced by a Gaussian ansatz, for the "chemical work" distribution.

Science.gov (United States)

Boulougouris, Georgios C

2014-05-15

The evaluation of the free energy is essential in molecular simulation because it is intimately related with the existence of multiphase equilibrium. Recently, it was demonstrated that it is possible to evaluate the Helmholtz free energy using a single statistical ensemble along an entire isotherm by accounting for the "chemical work" of transforming each molecule, from an interacting one, to an ideal gas. In this work, we show that it is possible to perform such a free energy perturbation over a liquid vapor phase transition. Furthermore, we investigate the link between a general free energy perturbation scheme and the novel nonequilibrium theories of Crook's and Jarzinsky. We find that for finite systems away from the thermodynamic limit the second law of thermodynamics will always be an inequality for isothermal free energy perturbations, resulting always to a dissipated work that may tend to zero only in the thermodynamic limit. The work, the heat, and the entropy produced during a thermodynamic free energy perturbation can be viewed in the context of the Crooks and Jarzinsky formalism, revealing that for a given value of the ensemble average of the "irreversible" work, the minimum entropy production corresponded to a Gaussian distribution for the histogram of the work. We propose the evaluation of the free energy difference in any free energy perturbation based scheme on the average irreversible "chemical work" minus the dissipated work that can be calculated from the variance of the distribution of the logarithm of the work histogram, within the Gaussian approximation. As a consequence, using the Gaussian ansatz for the distribution of the "chemical work," accurate estimates for the chemical potential and the free energy of the system can be performed using much shorter simulations and avoiding the necessity of sampling the computational costly tails of the "chemical work." For a more general free energy perturbation scheme that the Gaussian ansatz may not be

Gravity and Zero Point Energy

Science.gov (United States)

Massie, U. W.

When Planck introduced the 1/2 hv term to his 1911 black body equation he showed that there is a residual energy remaining at zero degree K after all thermal energy ceased. Other investigators, including Lamb, Casimir, and Dirac added to this information. Today zero point energy (ZPE) is accepted as an established condition. The purpose of this paper is to demonstrate that the density of the ZPE is given by the gravity constant (G) and the characteristics of its particles are revealed by the cosmic microwave background (CMB). Eddies of ZPE particles created by flow around mass bodies reduce the pressure normal to the eddy flow and are responsible for the force of gravity. Helium atoms resonate with ZPE particles at low temperature to produce superfluid helium. High velocity micro vortices of ZPE particles about a basic particle or particles are responsible for electromagnetic forces. The speed of light is the speed of the wave front in the ZPE and its value is a function of the temperature and density of the ZPE.

Energy Harvesting Research: The Road from Single Source to Multisource.

Science.gov (United States)

Bai, Yang; Jantunen, Heli; Juuti, Jari

2018-06-07

Energy harvesting technology may be considered an ultimate solution to replace batteries and provide a long-term power supply for wireless sensor networks. Looking back into its research history, individual energy harvesters for the conversion of single energy sources into electricity are developed first, followed by hybrid counterparts designed for use with multiple energy sources. Very recently, the concept of a truly multisource energy harvester built from only a single piece of material as the energy conversion component is proposed. This review, from the aspect of materials and device configurations, explains in detail a wide scope to give an overview of energy harvesting research. It covers single-source devices including solar, thermal, kinetic and other types of energy harvesters, hybrid energy harvesting configurations for both single and multiple energy sources and single material, and multisource energy harvesters. It also includes the energy conversion principles of photovoltaic, electromagnetic, piezoelectric, triboelectric, electrostatic, electrostrictive, thermoelectric, pyroelectric, magnetostrictive, and dielectric devices. This is one of the most comprehensive reviews conducted to date, focusing on the entire energy harvesting research scene and providing a guide to seeking deeper and more specific research references and resources from every corner of the scientific community. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Polarizable atomistic calculation of site energy disorder in amorphous Alq3.

Science.gov (United States)

Nagata, Yuki

2010-02-01

A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8-hydroxyquinolinato)aluminum (Alq(3)) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight-binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq(3) and the effect of the polarization on the site energy disorder is discussed.

Detection of Single Tree Stems in Forested Areas from High Density ALS Point Clouds Using 3d Shape Descriptors

Science.gov (United States)

Amiri, N.; Polewski, P.; Yao, W.; Krzystek, P.; Skidmore, A. K.

2017-09-01

Airborne Laser Scanning (ALS) is a widespread method for forest mapping and management purposes. While common ALS techniques provide valuable information about the forest canopy and intermediate layers, the point density near the ground may be poor due to dense overstory conditions. The current study highlights a new method for detecting stems of single trees in 3D point clouds obtained from high density ALS with a density of 300 points/m2. Compared to standard ALS data, due to lower flight height (150-200 m) this elevated point density leads to more laser reflections from tree stems. In this work, we propose a three-tiered method which works on the point, segment and object levels. First, for each point we calculate the likelihood that it belongs to a tree stem, derived from the radiometric and geometric features of its neighboring points. In the next step, we construct short stem segments based on high-probability stem points, and classify the segments by considering the distribution of points around them as well as their spatial orientation, which encodes the prior knowledge that trees are mainly vertically aligned due to gravity. Finally, we apply hierarchical clustering on the positively classified segments to obtain point sets corresponding to single stems, and perform ℓ1-based orthogonal distance regression to robustly fit lines through each stem point set. The ℓ1-based method is less sensitive to outliers compared to the least square approaches. From the fitted lines, the planimetric tree positions can then be derived. Experiments were performed on two plots from the Hochficht forest in Oberösterreich region located in Austria.We marked a total of 196 reference stems in the point clouds of both plots by visual interpretation. The evaluation of the automatically detected stems showed a classification precision of 0.86 and 0.85, respectively for Plot 1 and 2, with recall values of 0.7 and 0.67.

Measurement and estimation of dew point for SNG. [Comparison of calculated and measured values

Energy Technology Data Exchange (ETDEWEB)

Furuyama, Y.

1974-08-01

Toho Gas measured and estimated SNG dew points in high-pressure deliveries by calculating the theoretical values by the high-pressure gas-liquid equilibrium theory using the pressure-extrapolation method to reach K = 1, and the BWR method to estimate fugacity, then verifying these values experimentally. The experimental values were measured at 161.7 to 367.5 psi using the conventional static and circulation methods, in addition to a newly developed method consisting of circulating a known composition of gas mixtures, partially freezing them, and monitoring the dew point by observing the droplets on a mirror cooled by blowing liquid nitrogen. Good agreement was found between the calculated and the experimental values.

Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett's Acceptance Ratio and Enveloping Distribution Sampling Methods.

Science.gov (United States)

König, Gerhard; Miller, Benjamin T; Boresch, Stefan; Wu, Xiongwu; Brooks, Bernard R

2012-10-09

One of the key requirements for the accurate calculation of free energy differences is proper sampling of conformational space. Especially in biological applications, molecular dynamics simulations are often confronted with rugged energy surfaces and high energy barriers, leading to insufficient sampling and, in turn, poor convergence of the free energy results. In this work, we address this problem by employing enhanced sampling methods. We explore the possibility of using self-guided Langevin dynamics (SGLD) to speed up the exploration process in free energy simulations. To obtain improved free energy differences from such simulations, it is necessary to account for the effects of the bias due to the guiding forces. We demonstrate how this can be accomplished for the Bennett's acceptance ratio (BAR) and the enveloping distribution sampling (EDS) methods. While BAR is considered among the most efficient methods available for free energy calculations, the EDS method developed by Christ and van Gunsteren is a promising development that reduces the computational costs of free energy calculations by simulating a single reference state. To evaluate the accuracy of both approaches in connection with enhanced sampling, EDS was implemented in CHARMM. For testing, we employ benchmark systems with analytical reference results and the mutation of alanine to serine. We find that SGLD with reweighting can provide accurate results for BAR and EDS where conventional molecular dynamics simulations fail. In addition, we compare the performance of EDS with other free energy methods. We briefly discuss the implications of our results and provide practical guidelines for conducting free energy simulations with SGLD.

SKYSHIN: A computer code for calculating radiation dose over a barrier

International Nuclear Information System (INIS)

Atwood, C.L.; Boland, J.R.; Dickman, P.T.

1986-11-01

SKYSHIN is a computer code for calculating the radioactive dose (mrem), when there is a barrier between the point source and the receptor. The two geometrical configurations considered are: the source and receptor separated by a rectangular wall, and the source at the bottom of a cylindrical hole in the ground. Each gamma ray traveling over the barrier is assumed to be scattered at a single point. The dose to a receptor from such paths is numerically integrated for the total dose, with symmetry used to reduce the triple integral to a double integral. The buildup factor used along a straight line through air is based on published data, and extrapolated in a stable way to low energy levels. This buildup factor was validated by comparing calculated and experimental line-of-sight doses. The entire code shows good agreement to limited field data. The code runs on a CDC or on a Vax computer, and could be modified easily for others

Do food provisions packaged in single-servings reduce energy intake at breakfast during a brief behavioral weight-loss intervention?

Science.gov (United States)

Raynor, Hollie A; Van Walleghen, Emily L; Niemeier, Heather; Butryn, Meghan L; Wing, Rena R

2009-11-01

Larger portion sizes increase energy intake, yet it is unclear whether single-serving packages can reduce intake. This study examined the effects of providing breakfast foods in single-serving packages and nonportioned packages on energy intake of these foods during an 8-week behavioral weight-loss program. In fall 2005, 19 adults (mean body mass index [calculated as kg/m(2)]=31.8+/-4.0) were randomized to conditions that provided foods in single-serving packages (Single-Serving) or in nonportioned packages (Standard). Overall amounts and types of foods provided were consistent across conditions: cereal and peaches (weeks 1, 3, 5, and 7) and applesauce and cheese (weeks 2, 4, 6, and 8). Participants were instructed to eat one serving of each food for breakfast and not to consume the provided foods at other times. Mean daily energy intake of the provided foods was the primary dependent variable. The Single-Serving group ate less energy from the combined pairs of foods provided together as compared to Standard (cereal and peaches, 117.0+/-3.2 kcal/day vs 143.5+/-39.3 kcal/day; P0.10). This suggests that single-serving packages may help reduce energy intake at breakfast within the context of a behavioral weight-control program.

Zero-point quantum fluctuations and dark energy

International Nuclear Information System (INIS)

Maggiore, Michele

2011-01-01

In the Hamiltonian formulation of general relativity, the energy associated to an asymptotically flat space-time with metric g μν is related to the Hamiltonian H GR by E=H GR [g μν ]-H GR [η μν ], where the subtraction of the flat-space contribution is necessary to get rid of an otherwise divergent boundary term. This classic result indicates that the energy associated to flat space does not gravitate. We apply the same principle to study the effect of the zero-point fluctuations of quantum fields in cosmology, proposing that their contribution to cosmic expansion is obtained computing the vacuum energy of quantum fields in a Friedmann-Robertson-Walker space-time with Hubble parameter H(t) and subtracting from it the flat-space contribution. Then the term proportional to Λ c 4 (where Λ c is the UV cutoff) cancels, and the remaining (bare) value of the vacuum energy density is proportional to Λ c 2 H 2 (t). After renormalization, this produces a renormalized vacuum energy density ∼M 2 H 2 (t), where M is the scale where quantum gravity sets is, so for M of the order of the Planck mass a vacuum energy density of the order of the critical density can be obtained without any fine-tuning. The counterterms can be chosen so that the renormalized energy density and pressure satisfy p=wρ, with w a parameter that can be fixed by comparison to the observed value, so, in particular, one can choose w=-1. An energy density evolving in time as H 2 (t) is however observationally excluded as an explanation for the dominant dark energy component that is responsible for the observed acceleration of the Universe. We rather propose that zero-point vacuum fluctuations provide a new subdominant ''dark'' contribution to the cosmic expansion that, for a UV scale M slightly smaller than the Planck mass, is consistent with existing limits and potentially detectable.

Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange.

Science.gov (United States)

Khavrutskii, Ilja V; Wallqvist, Anders

2010-11-09

This paper introduces an efficient single-topology variant of Thermodynamic Integration (TI) for computing relative transformation free energies in a series of molecules with respect to a single reference state. The presented TI variant that we refer to as Single-Reference TI (SR-TI) combines well-established molecular simulation methodologies into a practical computational tool. Augmented with Hamiltonian Replica Exchange (HREX), the SR-TI variant can deliver enhanced sampling in select degrees of freedom. The utility of the SR-TI variant is demonstrated in calculations of relative solvation free energies for a series of benzene derivatives with increasing complexity. Noteworthy, the SR-TI variant with the HREX option provides converged results in a challenging case of an amide molecule with a high (13-15 kcal/mol) barrier for internal cis/trans interconversion using simulation times of only 1 to 4 ns.

27-Level DC–AC inverter with single energy source

International Nuclear Information System (INIS)

Tsang, K.M.; Chan, W.L.

2012-01-01

Highlights: ► This paper reports a novel 27-level DC–AC inverter using only single renewable energy source. ► The efficiency of the inverter is very high. The output waveform is almost sinusoidal. ► The cost is low as the number of power switches required is only 12. - Abstract: A novel design of multilevel DC–AC inverter using only single renewable energy source is presented in this paper. The proposed approach enables multilevel output to be realised by a few cascaded H-bridges and a single energy source. As an illustration, a 27-level inverter has been implemented based on three cascaded H-bridges with a single energy source and two capacitors. Using the proposed novel switching strategy, 27 levels can be realized and the two virtual energy sources can be well regulated. Experimental results are included to demonstrate the effectiveness of the proposed inverter.

Analysis of daylight calculated using the EnergyPlus programme

Energy Technology Data Exchange (ETDEWEB)

Ramos, Greici; Ghisi, Enedir [Universidade Federal de Santa Catarina, Departamento de Engenharia Civil, Laboratorio de Eficiencia Energetica em Edificacoes, Caixa Postal 476, Florianopolis - SC 88040-900 (Brazil)

2010-09-15

In order to properly evaluate the thermal energy performance of buildings it is also necessary to analyse the use of daylight, since this influences the thermal load of a building. In this context, the aim of this study was to evaluate the calculation of internal illuminances carried out using the EnergyPlus simulation programme. The analysis was carried out through a comparison of the Useful Daylight Illuminances (UDI) and the daylight factor (DF) estimated using the EnergyPlus programme with the results from another two programmes: Daysim/Radiance and TropLux. Also, the external horizontal illuminance estimated using EnergyPlus was compared with that measured in Florianopolis, Santa Catarina State, Brazil, between 2003 and 2005. The simulations were carried out for three different rooms: one square (5 m x 5 m x 3 m), one shallow rectangular (10 m x 5 m x 3 m) and one deep rectangular (5 m x 10 m x 3 m). From this analysis it was verified that the EnergyPlus programme has a problem related to both the DF and the external illuminance values. A comparison between the DF values calculated using the three programmes shows that there is a problem in EnergyPlus related to solving the internal reflection, such that the greater the importance of the portion of light reflected, the greater the difference found between the programmes. A comparison between the calculated and measured external horizontal illuminances shows differences greater than 100% both for the diffuse and direct illuminances indicating that the EnergyPlus programme overestimates these values. (author)

Relativistic Band Calculation and the Optical Properties of Gold

DEFF Research Database (Denmark)

Christensen, N Egede; Seraphin, B. O.

1971-01-01

of magnitude as the gaps (approximately 1 eV). Various integrated functions, density of states, joint density of states, and energy distributions of joint density of states are derived from the RAPW calculation. These functions are used in an interpretation of photoemission and static reflectance measurements......The energy band structure of gold is calculated by the relativistic augmented-plane-wave (RAPW) method. A nonrelativistic calculation is also presented, and a comparison between this and the RAPW results demonstrates that the shifts and splittings due to relativistic effects are of the same order...... to trace out the regions in k→ space where the edge and tail transitions occur. It is demonstrated that structure in the static reflection curves are not related to critical points in the band structure. The arguments are supported by calculations of temperature shifts of the critical-point energies...

Single Particle energy levels in ODD-A Nuclei

International Nuclear Information System (INIS)

Lasijo, R.S.

1997-01-01

Singe particle energies for atomic nuclei with odd-A number of nucleons, i.e. nuclei possessing odd number of protons or odd number of neutrons, were calculated based on Nilsson's theory, and then the diagrams were made. the energy diagram is in the from of plot of energies as function of deformations, entities identifying the deviations from the spherical shape. The energy calculations were done using FORTRAN 77 language of PC (Personal Computer) version with Microsoft Fortran Power Station compiler, which was then combined with WORD version 6.0 and EXCEL version 5.0 of WINDOWS WORKGROUP to make the plot

Numerical Modeling of a Wave Energy Point Absorber

DEFF Research Database (Denmark)

Hernandez, Lorenzo Banos; Frigaard, Peter; Kirkegaard, Poul Henning

2009-01-01

The present study deals with numerical modelling of the Wave Star Energy WSE device. Hereby, linear potential theory is applied via a BEM code on the wave hydrodynamics exciting the floaters. Time and frequency domain solutions of the floater response are determined for regular and irregular seas....... Furthermore, these results are used to estimate the power and the energy absorbed by a single oscillating floater. Finally, a latching control strategy is analysed in open-loop configuration for energy maximization....

Radiation Fields in High Energy Accelerators and their impact on Single Event Effects

CERN Document Server

García Alía, Rubén; Wrobel, Frédéric; Brugger, Markus

Including calculation models and measurements for a variety of electronic components and their concerned radiation environments, this thesis describes the complex radiation field present in the surrounding of a high-energy hadron accelerator and assesses the risks related to it in terms of Single Event Effects (SEE). It is shown that this poses not only a serious threat to the respective operation of modern accelerators but also highlights the impact on other high-energy radiation environments such as those for ground and avionics applications. Different LHC-like radiation environments are described in terms of their hadron composition and energy spectra. They are compared with other environments relevant for electronic component operation such as the ground-level, avionics or proton belt. The main characteristic of the high-energy accelerator radiation field is its mixed nature, both in terms of hadron types and energy interval. The threat to electronics ranges from neutrons of thermal energies to GeV hadron...

To the calculation of energy resolution of ionization calorimeter

International Nuclear Information System (INIS)

Uchajkin, V.V.; Lagutin, A.A.

1976-01-01

The question of energy resolution of the ionization calorimeter is considered analytically. A method is discussed for calculating the probability characteristics (mean value and dispersion) of energy losses of an electron-photon shower by ionization in the calorimeter volume

How far could energy transport within a single crystal

Science.gov (United States)

Zhang, Yifan; Che, Yanke; Zhao, Jincai; Steve, Granick

Efficient transport of excitation energy over long distance is a vital process in light-harvesting systems and molecular electronics. The energy transfer distance is largely restricted by the probability decay of the exciton when hopping within a single crystal. Here, we fabricated an organic single crystal within which the energy could transfer more than 100 μm, a distance only limited by its crystal size. Our system could be regarded as a ``Sprint relay game'' performing on different surface of tracks. Photoinduced ``athletes'' (excitons) triggered intermolecular ``domino'' reaction to propagate energy for a long distance. In addition, athletes with the same ability runs much farther on smooth ideal track (single crystal assembled from merely van der Waals interaction) than bumpy mud track (crystal assembled from combination of pi-stacking, hydrogen bond and van der Waals interactions). Our finding presents new physics on enhancing energy transfer length within a single crystal. Current Affiliation: Institute for Basic Science, South Korea.

Radiative capture of nucleons at astrophysical energies with single-particle states

International Nuclear Information System (INIS)

Huang, J.T.; Bertulani, C.A.; Guimaraes, V.

2010-01-01

Radiative capture of nucleons at energies of astrophysical interest is one of the most important processes for nucleosynthesis. The nucleon capture can occur either by a compound nucleus reaction or by a direct process. The compound reaction cross sections are usually very small, especially for light nuclei. The direct capture proceeds either via the formation of a single-particle resonance or a non-resonant capture process. In this work we calculate radiative capture cross sections and astrophysical S-factors for nuclei in the mass region A<20 using single-particle states. We carefully discuss the parameter fitting procedure adopted in the simplified two-body treatment of the capture process. Then we produce a detailed list of cases for which the model works well. Useful quantities, such as spectroscopic factors and asymptotic normalization coefficients, are obtained and compared to published data.

Single point incremental forming of tailored blanks produced by friction stir welding

DEFF Research Database (Denmark)

Silva, M.B.; Skjødt, Martin; Vilaca, P.

2009-01-01

fromthe rotating single point-forming tool. Formability of the tailor welded blanks (TWB) is evaluated by means of benchmark tests carried out on truncated conical and pyramidal shapes and results are compared with similar tests performed on conventional reference blanks of the same material. Results show......This paper is focused on the single point incremental forming (SPIF) of tailored welded blanks produced by friction stirwelding (FSW). Special emphasis is placed on the know-how for producing the tailored blanks and on the utilization of innovative forming strategies to protect thewelding joint...... that the combination of SPIF with tailored welded blanks produced by FSW seems promising in the manufacture of complex sheet metal parts with high depths....

XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

Science.gov (United States)

Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A

2012-09-01

Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).

Finite element calculation of the interaction energy of shape memory alloy

International Nuclear Information System (INIS)

Yang, Seung Yong

2004-01-01

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

Calculating Graph Algorithms for Dominance and Shortest Path

DEFF Research Database (Denmark)

Sergey, Ilya; Midtgaard, Jan; Clarke, Dave

2012-01-01

We calculate two iterative, polynomial-time graph algorithms from the literature: a dominance algorithm and an algorithm for the single-source shortest path problem. Both algorithms are calculated directly from the definition of the properties by fixed-point fusion of (1) a least fixed point...... expressing all finite paths through a directed graph and (2) Galois connections that capture dominance and path length. The approach illustrates that reasoning in the style of fixed-point calculus extends gracefully to the domain of graph algorithms. We thereby bridge common practice from the school...... of program calculation with common practice from the school of static program analysis, and build a novel view on iterative graph algorithms as instances of abstract interpretation...

Point Genetics: A New Concept to Assess Neutron Kinetics

International Nuclear Information System (INIS)

Klein Meulekamp, R.; Kuijper, J.C.; Schikorr, M.

2005-01-01

Point genetic equations are introduced. These equations are similar to the well-known point kinetic equations but characterize and couple individual fission generations in subcritical systems. Point genetic equations are able to describe dynamic behavior of source-driven subcritical systems on shorter timescales than is possible with point kinetic equations. Point genetic parameters can be used as a first-order characterization of the system and can be calculated using standard Monte Carlo techniques; the implementation in other calculational schemes seems straightforward. A Godiva sphere is considered to show the applicability of the point genetic equations in describing a detector response on short timescales. For this system the point genetic parameters are calculated and compared with reference calculations. Typical dynamic source behavior is considered by studying a transient in which the neutron source energy decreases from 20 to 1 MeV. For all cases studied, the point genetic equations are compared to full space-time kinetic solutions, and it is shown that point genetics performs well

Minimization of energy consumption in HVAC systems with data-driven models and an interior-point method

International Nuclear Information System (INIS)

Kusiak, Andrew; Xu, Guanglin; Zhang, Zijun

2014-01-01

Highlights: • We study the energy saving of HVAC systems with a data-driven approach. • We conduct an in-depth analysis of the topology of developed Neural Network based HVAC model. • We apply interior-point method to solving a Neural Network based HVAC optimization model. • The uncertain building occupancy is incorporated in the minimization of HVAC energy consumption. • A significant potential of saving HVAC energy is discovered. - Abstract: In this paper, a data-driven approach is applied to minimize energy consumption of a heating, ventilating, and air conditioning (HVAC) system while maintaining the thermal comfort of a building with uncertain occupancy level. The uncertainty of arrival and departure rate of occupants is modeled by the Poisson and uniform distributions, respectively. The internal heating gain is calculated from the stochastic process of the building occupancy. Based on the observed and simulated data, a multilayer perceptron algorithm is employed to model and simulate the HVAC system. The data-driven models accurately predict future performance of the HVAC system based on the control settings and the observed historical information. An optimization model is formulated and solved with the interior-point method. The optimization results are compared with the results produced by the simulation models

Transmission of Helium Isotopes through Graphdiyne Pores: Tunneling versus Zero Point Energy Effects.

Science.gov (United States)

Hernández, Marta I; Bartolomei, Massimiliano; Campos-Martínez, José

2015-10-29

Recent progress in the production of new two-dimensional (2D) nanoporous materials is attracting considerable interest for applications to isotope separation in gases. In this paper we report a computational study of the transmission of (4)He and (3)He through the (subnanometer) pores of graphdiyne, a recently synthesized 2D carbon material. The He-graphdiyne interaction is represented by a force field parametrized upon ab initio calculations, and the (4)He/(3)He selectivity is analyzed by tunneling-corrected transition state theory. We have found that both zero point energy (of the in-pore degrees of freedom) and tunneling effects play an extraordinary role at low temperatures (≈20-30 K). However, both quantum features work in opposite directions in such a way that the selectivity ratio does not reach an acceptable value. Nevertheless, the efficiency of zero point energy is in general larger, so that (4)He tends to diffuse faster than (3)He through the graphdiyne membrane, with a maximum performance at 23 K. Moreover, it is found that the transmission rates are too small in the studied temperature range, precluding practical applications. It is concluded that the role of the in-pore degrees of freedom should be included in computations of the transmission probabilities of molecules through nanoporous materials.

Calculation of transformers leakage reactance using electromagnetic energy technique

International Nuclear Information System (INIS)

Feiz, J.; Mohseni, H.; Sabet Marzooghi, S.; Naderian Jahromi, A.

2004-01-01

Determination of transformer leakage reactance using magnetic cores has long been an area of interest to engineers involved in the design of power and distribution transformers. This is required for predicting the performance of transformers before actual assembly of the transformers. In this paper a closed form solution technique applicable to the leakage reactance calculations for transformers is presented. An emphasis is on the development of a simple method to calculate the leakage reactance of the distribution transformers and smaller transformers. Energy technique procedure for computing the leakage reactances in distribution transformers is presented. This method is very efficient compared with the use of flux element and image technique and is also remarkably accurate. Examples of calculated leakage inductances and the short circuit impedance are given for illustration. For validation, the results are compared with the results obtained using test. This paper presents a novel technique for calculation of the leakage inductance in different parts of the transformer using the electromagnetic stored energy

Neutron energy spectra calculations in the low power research reactor

International Nuclear Information System (INIS)

Omar, H.; Khattab, K.; Ghazi, N.

2011-01-01

The neutron energy spectra have been calculated in the fuel region, inner and outer irradiation sites of the zero power research reactor using the MCNP-4C code and the combination of the WIMS-D/4 transport code for generation of group constants and the three-dimensional CITATION diffusion code for core analysis calculations. The neutron energy spectrum has been divided into three regions and compared with the proposed empirical correlations. The calculated thermal and fast neutron fluxes in the low power research reactor MNSR inner and outer irradiation sites have been compared with the measured results. Better agreements have been noticed between the calculated and measured results using the MCNP code than those obtained by the CITATION code. (author)

Point-Defect Nature of the Ultraviolet Absorption Band in AlN

Science.gov (United States)

Alden, D.; Harris, J. S.; Bryan, Z.; Baker, J. N.; Reddy, P.; Mita, S.; Callsen, G.; Hoffmann, A.; Irving, D. L.; Collazo, R.; Sitar, Z.

2018-05-01

We present an approach where point defects and defect complexes are identified using power-dependent photoluminescence excitation spectroscopy, impurity data from SIMS, and density-functional-theory (DFT)-based calculations accounting for the total charge balance in the crystal. Employing the capabilities of such an experimental computational approach, in this work, the ultraviolet-C absorption band at 4.7 eV, as well as the 2.7- and 3.9-eV luminescence bands in AlN single crystals grown via physical vapor transport (PVT) are studied in detail. Photoluminescence excitation spectroscopy measurements demonstrate the relationship between the defect luminescent bands centered at 3.9 and 2.7 eV to the commonly observed absorption band centered at 4.7 eV. Accordingly, the thermodynamic transition energy for the absorption band at 4.7 eV and the luminescence band at 3.9 eV is estimated at 4.2 eV, in agreement with the thermodynamic transition energy for the CN- point defect. Finally, the 2.7-eV PL band is the result of a donor-acceptor pair transition between the VN and CN point defects since nitrogen vacancies are predicted to be present in the crystal in concentrations similar to carbon-employing charge-balance-constrained DFT calculations. Power-dependent photoluminescence measurements reveal the presence of the deep donor state with a thermodynamic transition energy of 5.0 eV, which we hypothesize to be nitrogen vacancies in agreement with predictions based on theory. The charge state, concentration, and type of impurities in the crystal are calculated considering a fixed amount of impurities and using a DFT-based defect solver, which considers their respective formation energies and the total charge balance in the crystal. The presented results show that nitrogen vacancies are the most likely candidate for the deep donor state involved in the donor-acceptor pair transition with peak emission at 2.7 eV for the conditions relevant to PVT growth.

Precise calculation of the energies of heavy hydrogenlike ions

International Nuclear Information System (INIS)

Driker, M.N.; Ivanova, E.P.; Ivanov, L.N.

1983-01-01

Energies of the 1s, 2s, and 2p states are calculated for hydrogenlike ions with z = 30--170. The calculation is based on Dirac's equation taking into account radiation effects and the finiteness of the nucleus. The hyperfine splitting constants are calculated taking the finiteness of the nucleus into account, and derivatives are taken with respect to the volume of the nucleus for all S-state characteristics

Equivalence of Stress and Energy Calculations of Mean Stress

DEFF Research Database (Denmark)

Pedersen, Ole Bøcker; Brown, L. M.

1977-01-01

Calculations of the mean stress in a plastically deformed matrix containing randomly distributed elastic inclusions are considered. The mean stress for an elastically homogeneous material is calculated on the basis of an energy consideration which completely accounts for elastic interactions....... The result is shown to be identical to that obtained from a stress calculation. The possibility of including elastic interactions in the case of elastic inhomogeneity is discussed....

A new method for calculating energy release rate in tunnel excavation subjected to high in situ stress

Directory of Open Access Journals (Sweden)

Xiao Qinghua

2016-03-01

Full Text Available Based on energy theory, energy release rate (EER and local energy release rate (LEER, a new index called FERR (Fractional Energy Release Rate is proposed, and this method can not only evaluate the risk of rock burst, but also can point out the location of high risk and the scale of rockburst. The FERR index is applied to the TBM assembling tunnel in Jinping Hydro Power Station II to evaluate the scale and intensity of rockburst, as well as the location where rockburst occurs. With FDM method adopted, the energy release rate of 3 excavation plans are calculated and the scale and risk of rockburst is evaluated, and the location of high risk of rockburst is also mapped. With FERR used in the evaluation, the rockburst is nicely controlled which ensured the safety and construction schedule of the project.

Determination of ionization energies of CnN (n=4-12): Vacuum-ultraviolet (VUV) photoionization experiments and theoretical calculations

International Nuclear Information System (INIS)

Kostko, Oleg; Zhou, Jia; Sun, Bian Jian; Lie, Jie Shiuan; Chang, Agnes H.H.; Kaiser, Ralf I.; Ahmed, Musahid

2010-01-01

Results from single photon vacuum ultraviolet photoionization of astrophysically relevant CnN clusters, n = 4 - 12, in the photon energy range of 8.0 eV to 12.8 eV are presented. The experimental photoionization efficiency curves, combined with electronic structure calculations, provide improved ionization energies of the CnN species. A search through numerous nitrogen-terminated CnN isomers for n=4-9 indicates that the linear isomer has the lowest energy, and therefore should be the most abundant isomer in the molecular beam. Comparison with calculated results also shed light on the energetics of the linear CnN clusters, particularly in the trends of the even-carbon and the odd-carbon series. These results can help guide the search of potential astronomical observations of these neutral molecules together with their cations in highly ionized regions or regions with a high UV/VUV photon flux (ranging from the visible to VUV with flux maxima in the Lyman-a region) in the interstellar medium.

Synthesis of Numerical Methods for Modeling Wave Energy Converter-Point Absorbers: Preprint

Energy Technology Data Exchange (ETDEWEB)

Li, Y.; Yu, Y. H.

2012-05-01

During the past few decades, wave energy has received significant attention among all ocean energy formats. Industry has proposed hundreds of prototypes such as an oscillating water column, a point absorber, an overtopping system, and a bottom-hinged system. In particular, many researchers have focused on modeling the floating-point absorber as the technology to extract wave energy. Several modeling methods have been used such as the analytical method, the boundary-integral equation method, the Navier-Stokes equations method, and the empirical method. However, no standardized method has been decided. To assist the development of wave energy conversion technologies, this report reviews the methods for modeling the floating-point absorber.

Zero-point field in curved spaces

International Nuclear Information System (INIS)

Hacyan, S.; Sarmiento, A.; Cocho, G.; Soto, F.

1985-01-01

Boyer's conjecture that the thermal effects of acceleration are manifestations of the zero-point field is further investigated within the context of quantum field theory in curved spaces. The energy-momentum current for a spinless field is defined rigorously and used as the basis for investigating the energy density observed in a noninertial frame. The following examples are considered: (i) uniformly accelerated observers, (ii) two-dimensional Schwarzschild black holes, (iii) the Einstein universe. The energy spectra which have been previously calculated appear in the present formalism as an additional contribution to the energy of the zero-point field, but particle creation does not occur. It is suggested that the radiation produced by gravitational fields or by acceleration is a manifestation of the zero-point field and of the same nature (whether real or virtual)

FUNDAMENTAL ASPECTS OF EPISODIC ACCRETION CHEMISTRY EXPLORED WITH SINGLE-POINT MODELS

International Nuclear Information System (INIS)

Visser, Ruud; Bergin, Edwin A.

2012-01-01

We explore a set of single-point chemical models to study the fundamental chemical aspects of episodic accretion in low-mass embedded protostars. Our goal is twofold: (1) to understand how the repeated heating and cooling of the envelope affects the abundances of CO and related species; and (2) to identify chemical tracers that can be used as a novel probe of the timescales and other physical aspects of episodic accretion. We develop a set of single-point models that serve as a general prescription for how the chemical composition of a protostellar envelope is altered by episodic accretion. The main effect of each accretion burst is to drive CO ice off the grains in part of the envelope. The duration of the subsequent quiescent stage (before the next burst hits) is similar to or shorter than the freeze-out timescale of CO, allowing the chemical effects of a burst to linger long after the burst has ended. We predict that the resulting excess of gas-phase CO can be observed with single-dish or interferometer facilities as evidence of an accretion burst in the past 10 3 -10 4 yr.

Source and replica calculations

International Nuclear Information System (INIS)

Whalen, P.P.

1994-01-01

The starting point of the Hiroshima-Nagasaki Dose Reevaluation Program is the energy and directional distributions of the prompt neutron and gamma-ray radiation emitted from the exploding bombs. A brief introduction to the neutron source calculations is presented. The development of our current understanding of the source problem is outlined. It is recommended that adjoint calculations be used to modify source spectra to resolve the neutron discrepancy problem

Acceleration of saddle-point searches with machine learning

Energy Technology Data Exchange (ETDEWEB)

Peterson, Andrew A., E-mail: andrew-peterson@brown.edu [School of Engineering, Brown University, Providence, Rhode Island 02912 (United States)

2016-08-21

In atomistic simulations, the location of the saddle point on the potential-energy surface (PES) gives important information on transitions between local minima, for example, via transition-state theory. However, the search for saddle points often involves hundreds or thousands of ab initio force calls, which are typically all done at full accuracy. This results in the vast majority of the computational effort being spent calculating the electronic structure of states not important to the researcher, and very little time performing the calculation of the saddle point state itself. In this work, we describe how machine learning (ML) can reduce the number of intermediate ab initio calculations needed to locate saddle points. Since machine-learning models can learn from, and thus mimic, atomistic simulations, the saddle-point search can be conducted rapidly in the machine-learning representation. The saddle-point prediction can then be verified by an ab initio calculation; if it is incorrect, this strategically has identified regions of the PES where the machine-learning representation has insufficient training data. When these training data are used to improve the machine-learning model, the estimates greatly improve. This approach can be systematized, and in two simple example problems we demonstrate a dramatic reduction in the number of ab initio force calls. We expect that this approach and future refinements will greatly accelerate searches for saddle points, as well as other searches on the potential energy surface, as machine-learning methods see greater adoption by the atomistics community.

Acceleration of saddle-point searches with machine learning

International Nuclear Information System (INIS)

Peterson, Andrew A.

2016-01-01

In atomistic simulations, the location of the saddle point on the potential-energy surface (PES) gives important information on transitions between local minima, for example, via transition-state theory. However, the search for saddle points often involves hundreds or thousands of ab initio force calls, which are typically all done at full accuracy. This results in the vast majority of the computational effort being spent calculating the electronic structure of states not important to the researcher, and very little time performing the calculation of the saddle point state itself. In this work, we describe how machine learning (ML) can reduce the number of intermediate ab initio calculations needed to locate saddle points. Since machine-learning models can learn from, and thus mimic, atomistic simulations, the saddle-point search can be conducted rapidly in the machine-learning representation. The saddle-point prediction can then be verified by an ab initio calculation; if it is incorrect, this strategically has identified regions of the PES where the machine-learning representation has insufficient training data. When these training data are used to improve the machine-learning model, the estimates greatly improve. This approach can be systematized, and in two simple example problems we demonstrate a dramatic reduction in the number of ab initio force calls. We expect that this approach and future refinements will greatly accelerate searches for saddle points, as well as other searches on the potential energy surface, as machine-learning methods see greater adoption by the atomistics community.

Acceleration of saddle-point searches with machine learning.

Science.gov (United States)

Peterson, Andrew A

2016-08-21

In atomistic simulations, the location of the saddle point on the potential-energy surface (PES) gives important information on transitions between local minima, for example, via transition-state theory. However, the search for saddle points often involves hundreds or thousands of ab initio force calls, which are typically all done at full accuracy. This results in the vast majority of the computational effort being spent calculating the electronic structure of states not important to the researcher, and very little time performing the calculation of the saddle point state itself. In this work, we describe how machine learning (ML) can reduce the number of intermediate ab initio calculations needed to locate saddle points. Since machine-learning models can learn from, and thus mimic, atomistic simulations, the saddle-point search can be conducted rapidly in the machine-learning representation. The saddle-point prediction can then be verified by an ab initio calculation; if it is incorrect, this strategically has identified regions of the PES where the machine-learning representation has insufficient training data. When these training data are used to improve the machine-learning model, the estimates greatly improve. This approach can be systematized, and in two simple example problems we demonstrate a dramatic reduction in the number of ab initio force calls. We expect that this approach and future refinements will greatly accelerate searches for saddle points, as well as other searches on the potential energy surface, as machine-learning methods see greater adoption by the atomistics community.

An investigation of fission models for high-energy radiation transport calculations

International Nuclear Information System (INIS)

Armstrong, T.W.; Cloth, P.; Filges, D.; Neef, R.D.

1983-07-01

An investigation of high-energy fission models for use in the HETC code has been made. The validation work has been directed checking the accuracy of the high-energy radiation transport computer code HETC to investigate the appropriate model for routine calculations, particularly for spallation neutron source applications. Model calculations are given in terms of neutron production, fission fragment energy release, and residual nuclei production for high-energy protons incident on thin uranium targets. The effect of the fission models on neutron production from thick uranium targets is also shown. (orig.)

The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

Science.gov (United States)

Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe

2007-01-14

Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.

Multi-Group Covariance Data Generation from Continuous-Energy Monte Carlo Transport Calculations

International Nuclear Information System (INIS)

Lee, Dong Hyuk; Shim, Hyung Jin

2015-01-01

The sensitivity and uncertainty (S/U) methodology in deterministic tools has been utilized for quantifying uncertainties of nuclear design parameters induced by those of nuclear data. The S/U analyses which are based on multi-group cross sections can be conducted by an simple error propagation formula with the sensitivities of nuclear design parameters to multi-group cross sections and the covariance of multi-group cross section. The multi-group covariance data required for S/U analysis have been produced by nuclear data processing codes such as ERRORJ or PUFF from the covariance data in evaluated nuclear data files. However in the existing nuclear data processing codes, an asymptotic neutron flux energy spectrum, not the exact one, has been applied to the multi-group covariance generation since the flux spectrum is unknown before the neutron transport calculation. It can cause an inconsistency between the sensitivity profiles and the covariance data of multi-group cross section especially in resolved resonance energy region, because the sensitivities we usually use are resonance self-shielded while the multi-group cross sections produced from an asymptotic flux spectrum are infinitely-diluted. In order to calculate the multi-group covariance estimation in the ongoing MC simulation, mathematical derivations for converting the double integration equation into a single one by utilizing sampling method have been introduced along with the procedure of multi-group covariance tally

Single-Family Energy Auditor Job Task Analysis

Energy Technology Data Exchange (ETDEWEB)

Head, Heather R [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Kurnik, Charles W [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

2018-05-02

The National Renewable Energy Laboratory (NREL) is contracted by the U.S. Department of Energy (DOE) Weatherization Assistance Program (WAP) to develop and maintain the resources under the Guidelines for Home Energy Professionals (GHEP) project. As part of the GHEP strategy to increase the quality of work conducted for single-family, residential energy-efficiency retrofits, the Home Energy Professionals Job Task Analysis are used as the foundation for quality training programs and trainers.

Ab initio theoretical calculations of the electronic excitation energies of small water clusters.

Science.gov (United States)

Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro

2011-12-14

A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.

Transmission electron microscopy of single and double aged 718Plus superalloy

Energy Technology Data Exchange (ETDEWEB)

Whitmore, Lawrence, E-mail: lawrence.whitmore@unileoben.ac.at [Christian Doppler Laboratory for Early Stages of Precipitation, Department of Physical Metallurgy and Materials Testing, Montanuniversitaet Leoben, Franz-Josef Strasse 18, 8700 Leoben (Austria); Leitner, Harald [Christian Doppler Laboratory for Early Stages of Precipitation, Department of Physical Metallurgy and Materials Testing, Montanuniversitaet Leoben, Franz-Josef Strasse 18, 8700 Leoben (Austria); Povoden-Karadeniz, Erwin [Christian Doppler Laboratory for Early Stages of Precipitation, Vienna University of Technology, Favoritenstrasse 9-11, A-1040 Vienna (Austria); Radis, Rene [Christian Doppler Laboratory for Early Stages of Precipitation, Vienna University of Technology, Favoritenstrasse 9-11, A-1040 Vienna (Austria); Institute for Materials Science and Welding, Graz University of Technology, Kopernikusgasse 24, A-8010 Graz (Austria); Stockinger, Martin [Boehler Schmiedetechnik GmbH Co KG, Mariazellerstrasse 25, 8600 Kapfenberg (Austria)

2012-02-01

Highlights: Black-Right-Pointing-Pointer Volume fraction and size of {gamma} Prime precipitates increases with double aging. Black-Right-Pointing-Pointer Increase in hardness is explained by the size and phase fraction of {gamma} Prime precipitates. Black-Right-Pointing-Pointer Anti-phase boundary energy in the {gamma} Prime is estimated to be 0.2 Jm{sup -2}. Black-Right-Pointing-Pointer Ni, Ti, Al and Nb increase in the {gamma} Prime phase, Fe, Co, Cr, Mo and W decrease. Black-Right-Pointing-Pointer Evidence of a dense population of {gamma} Prime clusters 1-2 nm found. - Abstract: The effects of single and double aging upon the ATI 718Plus Nickel superalloy are investigated. Double aging is found to produce an increase in hardness as compared to single aging, thus an extensive micro-structural study is performed to identify and understand the physical reasons for this. Precipitation of the {gamma} Prime phase is of particular interest in this case. Using transmission electron microscopy and energy dispersive X-ray spectroscopy, the {gamma} Prime shape, size, number density and elemental constitution are investigated and correlated to the aging conditions. The {gamma}/{gamma} Prime lattice misfit is also measured. Only one main population of {gamma} Prime precipitates is observed after double aging: simply the population produced during the first aging continues to evolve. Using a theoretical model for precipitation hardening, based on the shearing of precipitates, the hardness is related to the size and phase fraction of the {gamma} Prime and a value for the anti-phase boundary energy of the {gamma} Prime is calculated. Measurements are compared with thermo-kinetic simulation using the software package MatCalc. A dense dispersion of 1-2 nm size {gamma} Prime phase clusters is additionally observed after both single and double aging, and this is correlated through simulation with the final cooling stage of the heat treatment.

Documenting Student Performance: An Alternative to the Traditional Calculation of Grade Point Averages

Science.gov (United States)

Volwerk, Johannes J.; Tindal, Gerald

2012-01-01

Traditionally, students in secondary and postsecondary education have grade point averages (GPA) calculated, and a cumulative GPA computed to summarize overall performance at their institutions. GPAs are used for acknowledgement and awards, as partial evidence for admission to other institutions (colleges and universities), and for awarding…

Refined energetic ordering for sulphate-water (n = 3-6) clusters using high-level electronic structure calculations

Science.gov (United States)

Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

2012-10-01

This work reports refinements of the energetic ordering of the known low-energy structures of sulphate-water clusters ? (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second-order Møller-Plesset theory. Harmonic zero-point energy (ZPE), included at the B3LYP/6-311 + + G(3df,3pd) level, was found to have a significant effect on the energetic ordering. In fact, we show that the energetic ordering is a result of a delicate balance between the electronic and vibrational energies. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPEs, even alters the global minimum for n = 5. Experiments on deuterated clusters, as well as more sophisticated vibrational calculations, may therefore be quite interesting.

Quantum critical point revisited by dynamical mean-field theory

Science.gov (United States)

Xu, Wenhu; Kotliar, Gabriel; Tsvelik, Alexei M.

2017-03-01

Dynamical mean-field theory is used to study the quantum critical point (QCP) in the doped Hubbard model on a square lattice. The QCP is characterized by a universal scaling form of the self-energy and a spin density wave instability at an incommensurate wave vector. The scaling form unifies the low-energy kink and the high-energy waterfall feature in the spectral function, while the spin dynamics includes both the critical incommensurate and high-energy antiferromagnetic paramagnons. We use the frequency-dependent four-point correlation function of spin operators to calculate the momentum-dependent correction to the electron self-energy. By comparing with the calculations based on the spin-fermion model, our results indicate the frequency dependence of the quasiparticle-paramagnon vertices is an important factor to capture the momentum dependence in quasiparticle scattering.

Electronic structure of metastable bcc Cu–Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Liebscher, C.H.; Freysoldt, C. [Max-Planck-Institut für Eisenforschung GmbH, 40237 Düsseldorf (Germany); Dennenwaldt, T. [Institute of Condensed Matter Physics and Interdisciplinary Center for Electron Microscopy, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne (Switzerland); Harzer, T.P.; Dehm, G. [Max-Planck-Institut für Eisenforschung GmbH, 40237 Düsseldorf (Germany)

2017-07-15

Metastable Cu–Cr alloy thin films with nominal thickness of 300 nm and composition of Cu{sub 67}Cr{sub 33} (at%) are obtained by co-evaporation using molecular beam epitaxy. The microstructure, chemical phase separation and electronic structure are investigated by transmission electron microscopy (TEM). The thin film adopts the body-centered cubic crystal structure and consists of columnar grains with ~50 nm diameter. Aberration-corrected scanning TEM in combination with energy dispersive X-ray spectroscopy confirms compositional fluctuations within the grains. Cu- and Cr-rich domains with composition of Cu{sub 85}Cr{sub 15} (at%) and Cu{sub 42}Cr{sub 58} (at%) and domain size of 1–5 nm are observed. The alignment of the interface between the Cu- and Cr-rich domains shows a preference for {110}-type habit plane. The electronic structure of the Cu–Cr thin films is investigated by electron energy loss spectroscopy (EELS) and is contrasted to an fcc-Cu reference sample. The experimental EEL spectra are compared to spectra computed by density functional theory. The main differences between bcc-and fcc-Cu are related to differences in van Hove singularities in the electron density of states. In Cu–Cr solid solutions with bcc crystal structure a single peak after the L{sub 3}-edge, corresponding to a van Hove singularity at the N-point of the first Brillouin zone is observed. Spectra computed for pure bcc-Cu and random Cu–Cr solid solutions with 10 at% Cr confirm the experimental observations. The calculated spectrum for a perfect Cu{sub 50}Cr{sub 50} (at%) random structure shows a shift in the van Hove singularity towards higher energy by developing a Cu–Cr d-band that lies between the delocalized d-bands of Cu and Cr. - Highlights: • Compositional fluctuations on the order of 1–5 nm in Cu- and Cr-rich domains are observed. • EELS determines a single van Hove singularity for bcc Cu–Cr solid solutions. • The electronic structure is dominated by d

The Effects of Set-Points and Dead-Bands of the HVAC System on the Energy Consumption and Occupant Thermal Comfort

DEFF Research Database (Denmark)

Kazanci, Ongun Berk; Olesen, Bjarne W.

2013-01-01

A building is a complex system where many components interact with each other therefore the control system plays a key role regarding the energy consumption and the occupant thermal comfort. This study is concerned with a detached, one-storey, single family, energy-plus house. It is equipped...... on the effects of the set-points and dead-bands of different components on the energy consumption together with the occupant thermal comfort. Evaluations are carried out with TRNSYS for Copenhagen and Madrid in order to compare climatic effects....... with a ground heat exchanger, a ground coupled heat pump, embedded pipes in the floor and in the ceiling, a ventilation system (mechanical and natural), a domestic hot water tank and photovoltaic/thermal panels on the roof. Preliminary evaluations showed that for Madrid, change of indoor set-point in cooling...

Voltage effect in PTCR ceramics: Calculation by the method of tilted energy band

International Nuclear Information System (INIS)

Fang Chao; Zhou Dongxiang; Gong Shuping

2010-01-01

A numerical model for the calculation of the electrical characteristics of donor-doped BaTiO 3 semiconducting ceramics is suggested. This paper established a differential equation about electron level on the base of Poisson equation, and solved the equation with Runge-Kutta method. Under extra electric field, electrical characteristics have been calculated by the method of tilted energy band. We have quantitatively computed the positive temperature coefficient of resistivity (PTCR) behavior of donor-doped BaTiO 3 semiconducting ceramics and its voltage effect, and further obtained non-linear current-voltage characteristics with different grain sizes at different temperature. The results pointed out that the resistance jumping is reduced with increasing electric field applied; current and voltage relation follows Ohm's law below Curie temperature, and exhibits strong non-linear above Curie temperature; the non-linear coefficient shows a maximum value at temperature the resistivity reaches maximum and with grain size closed to depletion region width. The results are compared with experimental data.

Calculated intensity of high-energy neutron beams

International Nuclear Information System (INIS)

Mustapha, B.; Nolen, J.A.; Back, B.B.

2004-01-01

The flux, energy and angular distributions of high-energy neutrons produced by in-flight spallation and fission of a 400 MeV/A 238 U beam and by the break-up of a 400 MeV/A deuteron beam are calculated. In both cases very intense secondary neutron beams are produced, peaking at zero degrees, with a relatively narrow energy spread. Such secondary neutron beams can be produced with the primary beams from the proposed rare isotope accelerator driver linac. The break-up of a 400 kW deuteron beam on a liquid-lithium target can produce a neutron flux of >10 10 neutrons/cm 2 /s at a distance of 10 m from the target

Gaussian-3 theory using density functional geometries and zero-point energies

International Nuclear Information System (INIS)

Baboul, A.G.; Curtiss, L.A.; Redfern, P.C.; Raghavachari, K.

1999-01-01

A variation of Gaussian-3 (G3) theory is presented in which the geometries and zero-point energies are obtained from B3LYP density functional theory [B3LYP/6-31G(d)] instead of geometries from second-order perturbation theory [MP2(FU)/6-31G(d)] and zero-point energies from Hartree - Fock theory [HF/6-31G(d)]. This variation, referred to as G3//B3LYP, is assessed on 299 energies (enthalpies of formation, ionization potentials, electron affinities, proton affinities) from the G2/97 test set [J. Chem. Phys. 109, 42 (1998)]. The G3//B3LYP average absolute deviation from experiment for the 299 energies is 0.99 kcal/mol compared to 1.01 kcal/mol for G3 theory. Generally, the results from the two methods are similar, with some exceptions. G3//B3LYP theory gives significantly improved results for several cases for which MP2 theory is deficient for optimized geometries, such as CN and O 2 + . However, G3//B3LYP does poorly for ionization potentials that involve a Jahn - Teller distortion in the cation (CH 4 + , BF 3 + , BCl 3 + ) because of the B3LYP/6-31G(d) geometries. The G3(MP2) method is also modified to use B3LYP/6-31G(d) geometries and zero-point energies. This variation, referred to as G3(MP2)//B3LYP, has an average absolute deviation of 1.25 kcal/mol compared to 1.30 kcal/mol for G3(MP2) theory. Thus, use of density functional geometries and zero-point energies in G3 and G3(MP2) theories is a useful alternative to MP2 geometries and HF zero-point energies. copyright 1999 American Institute of Physics

Understanding the reaction between muonium atoms and hydrogen molecules: zero point energy, tunnelling, and vibrational adiabaticity

Science.gov (United States)

Aldegunde, J.; Jambrina, P. G.; García, E.; Herrero, V. J.; Sáez-Rábanos, V.; Aoiz, F. J.

2013-11-01

The advent of very precise measurements of rate coefficients in reactions of muonium (Mu), the lightest hydrogen isotope, with H2 in its ground and first vibrational state and of kinetic isotope effects with respect to heavier isotopes has triggered a renewed interests in the field of muonic chemistry. The aim of the present article is to review the most recent results about the dynamics and mechanism of the reaction Mu+H2 to shed light on the importance of quantum effects such as tunnelling, the preservation of the zero point energy, and the vibrational adiabaticity. In addition to accurate quantum mechanical (QM) calculations, quasiclassical trajectories (QCT) have been run in order to check the reliability of this method for this isotopic variant. It has been found that the reaction with H2(v=0) is dominated by the high zero point energy (ZPE) of the products and that tunnelling is largely irrelevant. Accordingly, both QCT calculations that preserve the products' ZPE as well as those based on the Ring Polymer Molecular Dynamics methodology can reproduce the QM rate coefficients. However, when the hydrogen molecule is vibrationally excited, QCT calculations fail completely in the prediction of the huge vibrational enhancement of the reactivity. This failure is attributed to tunnelling, which plays a decisive role breaking the vibrational adiabaticity when v=1. By means of the analysis of the results, it can be concluded that the tunnelling takes place through the ν1=1 collinear barrier. Somehow, the tunnelling that is missing in the Mu+H2(v=0) reaction is found in Mu+H2(v=1).

Non-Equilibrium Properties from Equilibrium Free Energy Calculations

Science.gov (United States)

Pohorille, Andrew; Wilson, Michael A.

2012-01-01

Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.

Energy gap of extended states in SiC-doped graphene nanoribbon: Ab initio calculations

Energy Technology Data Exchange (ETDEWEB)

Liu, Xiaoshi; Wu, Yong [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Shanghai Key Lab of Modern Optical System, Shanghai 200093 (China); Li, Zhongyao, E-mail: lizyusst@gmail.com [College of Science, University of Shanghai for Science and Technology, Shanghai 200093 (China); Shanghai Key Lab of Modern Optical System, Shanghai 200093 (China); Gao, Yong [School of Science, Shanghai Second Polytechnic University, Shanghai 201209 (China)

2017-04-01

Highlights: • The gap of isolated ribbon is inversely proportional to the width of ribbon. • The gap of doped ribbon cannot be modeled by effective width approximation. • The fitted energy gap can match the experimental observations. • The doping results in a spin-polarized metallic-like band structure. - Abstract: The energy gap of extended states in zigzag graphene nanoribbons (ZGNRs) was examined on the basis of density-functional theory. In isolated ZGNRs, the energy gap is inversely proportional to the width of ribbon. It agrees well with the results from the Dirac equation in spin-unpolarized ZGNRs, although the considered ZGNRs have spin-polarized edges. However, the energy gap in SiC-doped ZGNRs cannot be modeled by effective width approximation. The doping also lifts the spin-degenerate of edge states and results in a metallic-like band structure near the Fermi level in SiC-doped ZGNRs. Our calculations may be helpful for understanding the origin of the reported single-channel ballistic transport in epitaxial graphene nanoribbons.

Calculations for very low energy scattering of positrons by molecular hydrogen

Energy Technology Data Exchange (ETDEWEB)

Cooper, J.N. [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom)], E-mail: james.cooper@maths.nottingham.ac.uk; Armour, E.A.G. [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom)

2008-02-15

We give a progress report on ongoing calculations of phase shifts for very low energy elastic scattering of positrons by molecular hydrogen, using the generalised Kohn variational method. Further, provisional calculations of Z{sub eff} for molecular hydrogen at low energies are presented and discussed. The preliminary nature of the work is emphasised throughout.

Heart rate calculation from ensemble brain wave using wavelet and Teager-Kaiser energy operator.

Science.gov (United States)