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Sample records for calculated stacking-fault energies

  1. 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...

  2. Calculation of the energy of stacking faults in uranium dioxide

    International Nuclear Information System (INIS)

    Lefebvre, J.-M.; Soullard, J.

    1976-01-01

    Energy computations of some (100), (110) and (111), planar defects were performed using an ionic bond model for stoichiometric uranium dioxyde. The repulsive contribution to the fault was estimated in two different ways, i.e. using the Born-Mayer classical treatment, or potentials derived from shell model calculations. The stability of the various defect configurations has been studied; on the basis of the numerical values, it may be concluded that dislocation dissociation is unlikely in stoichiometric uranium dioxyde. (Auth.)

  3. Generalized stacking fault energies of alloys.

    Science.gov (United States)

    Li, Wei; Lu, Song; Hu, Qing-Miao; Kwon, Se Kyun; Johansson, Börje; Vitos, Levente

    2014-07-02

    The generalized stacking fault energy (γ surface) provides fundamental physics for understanding the plastic deformation mechanisms. Using the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation, we calculate the γ surface for the disordered Cu-Al, Cu-Zn, Cu-Ga, Cu-Ni, Pd-Ag and Pd-Au alloys. Studying the effect of segregation of the solute to the stacking fault planes shows that only the local chemical composition affects the γ surface. The calculated alloying trends are discussed using the electronic band structure of the base and distorted alloys.Based on our γ surface results, we demonstrate that the previous revealed 'universal scaling law' between the intrinsic energy barriers (IEBs) is well obeyed in random solid solutions. This greatly simplifies the calculations of the twinning measure parameters or the critical twinning stress. Adopting two twinnability measure parameters derived from the IEBs, we find that in binary Cu alloys, Al, Zn and Ga increase the twinnability, while Ni decreases it. Aluminum and gallium yield similar effects on the twinnability.

  4. Generalized-stacking-fault energy and twin-boundary energy of hexagonal close-packed Au: A first-principles calculation.

    Science.gov (United States)

    Wang, Cheng; Wang, Huiyuan; Huang, Tianlong; Xue, Xuena; Qiu, Feng; Jiang, Qichuan

    2015-05-22

    Although solid Au is usually most stable as a face-centered cubic (fcc) structure, pure hexagonal close-packed (hcp) Au has been successfully fabricated recently. However, the phase stability and mechanical property of this new material are unclear, which may restrict its further applications. Here we present the evidence that hcp → fcc phase transformation can proceed easily in Au by first-principles calculations. The extremely low generalized-stacking-fault (GSF) energy in the basal slip system implies a great tendency to form basal stacking faults, which opens the door to phase transformation from hcp to fcc. Moreover, the Au lattice extends slightly within the superficial layers due to the self-assembly of alkanethiolate species on hcp Au (0001) surface, which may also contribute to the hcp → fcc phase transformation. Compared with hcp Mg, the GSF energies for non-basal slip systems and the twin-boundary (TB) energies for and twins are larger in hcp Au, which indicates the more difficulty in generating non-basal stacking faults and twins. The findings provide new insights for understanding the nature of the hcp → fcc phase transformation and guide the experiments of fabricating and developing materials with new structures.

  5. Thermodynamic modeling of the stacking fault energy of austenitic steels

    International Nuclear Information System (INIS)

    Curtze, S.; Kuokkala, V.-T.; Oikari, A.; Talonen, J.; Haenninen, H.

    2011-01-01

    The stacking fault energies (SFE) of 10 austenitic steels were determined in the temperature range 50 ≤ T ≤ 600 K by thermodynamic modeling of the Fe-Cr-Ni-Mn-Al-Si-Cu-C-N system using a modified Olson and Cohen modeling approach (Olson GB, Cohen M. Metall Trans 1976;7A:1897 ). The applied model accounts for each element's contribution to the Gibbs energy, the first-order excess free energies, magnetic contributions and the effect of interstitial nitrogen. Experimental SFE values from X-ray diffraction measurements were used for comparison. The effect of SFE on deformation mechanisms was also studied by electron backscatter diffraction.

  6. Impact of Alloying on Stacking Fault Energies in γ-TiAl

    Directory of Open Access Journals (Sweden)

    Phillip Dumitraschkewitz

    2017-11-01

    Full Text Available Microstructure and mechanical properties are key parameters influencing the performance of structural multi-phase alloys such as those based on intermetallic TiAl compounds. There, the main constituent, a γ -TiAl phase, is derived from a face-centered cubic structure. Consequently, the dissociation of dislocations and generation of stacking faults (SFs are important factors contributing to the overall deformation behavior, as well as mechanical properties, such as tensile/creep strength and, most importantly, fracture elongation below the brittle-to-ductile transition temperature. In this work, SFs on the { 111 plane in γ -TiAl are revisited by means of ab initio calculations, finding their energies in agreement with previous reports. Subsequently, stacking fault energies are evaluated for eight ternary additions, namely group IVB–VIB elements, together with Ti off-stoichiometry. It is found that the energies of superlattice intrinsic SFs, anti-phase boundaries (APBs, as well as complex SFs decrease by 20–40% with respect to values in stoichiometric γ -TiAl once an alloying element X is present in the fault plane having thus a composition of Ti-50Al-12.5X. In addition, Mo, Ti and V stabilize the APB on the (111 plane, which is intrinsically unstable at 0 K in stoichiometric γ -TiAl.

  7. Stacking fault energy of C-alloyed steels: The effect of magnetism

    International Nuclear Information System (INIS)

    Lu, Song; Li, Ruihuan; Kádas, Krisztina; Zhang, Hualei; Tian, Yanzhong; Kwon, Se Kyun; Kokko, Kalevi; Hu, Qing-Miao; Hertzman, Staffan

    2017-01-01

    First-principles calculations have been performed to study the effect of C on the stacking fault energy (SFE) of paramagnetic γ-Fe and Fe−Cr−Ni austenitic steel. In these systems, the local magnetic structure is very sensitive to the volume in both fcc and hcp structures, which emphasizes the importance of the magnetovolume coupling effect on the SFE. The presence of C atom suppresses the local magnetic moments of Fe atoms in the first coordination shell of C. Compared to the hypothetical nonmagnetic case, paramagnetism significantly reduces the effect of C on the SFE. In the scenario of C being depleted from the stacking fault structure or twin boundaries, e.g., due to elevated temperature, where the chemical effect of C is dissipated, we calculate the C-induced volume expansion effect on the SFE. The volume induced change in the SFE corresponds to more than ∼ 50% of the total C effect on the SFE obtained assuming uniform C distribution.

  8. Stacking fault energy measurements in solid solution strengthened Ni-Cr-Fe alloys using synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Unfried-Silgado, Jimy [Metals Characterization and Processing Laboratory, Brazilian Nanothecnology National Laboratory - CNPEM/ABTLuS, Caixa Postal 6192, CEP 13083-970, Campinas, Sao Paulo (Brazil); Universidade Estadual de Campinas UNICAMP, Faculdade de Engenharia Mecanica FEM, Campinas (Brazil); Universidad Autonoma del Caribe, Grupo IMTEF, Ingenieria Mecanica, Barranquilla (Colombia); Wu, Leonardo [Metals Characterization and Processing Laboratory, Brazilian Nanothecnology National Laboratory - CNPEM/ABTLuS, Caixa Postal 6192, CEP 13083-970, Campinas, Sao Paulo (Brazil); Furlan Ferreira, Fabio [Universidade Federal do ABC, Centro de Ciencias Naturais e Humanas (CCNH), Sao Paulo (Brazil); Mario Garzon, Carlos [Universidad Nacional de Colombia, Departamento de Fisica, Bogota (Colombia); Ramirez, Antonio J, E-mail: antonio.ramirez@lnnano.org.br [Metals Characterization and Processing Laboratory, Brazilian Nanothecnology National Laboratory - CNPEM/ABTLuS, Caixa Postal 6192, CEP 13083-970, Campinas, Sao Paulo (Brazil)

    2012-12-15

    The stacking fault energy (SFE) in a set of experimental Ni-Cr-Fe alloys was determined using line profile analysis on synchrotron X-ray diffraction measurements. The methodology used here is supported by the Warren-Averbach calculations and the relationships among the stacking fault probability ({alpha}) and the mean-square microstrain (<{epsilon}{sup 2}{sub L}>). These parameters were obtained experimentally from cold-worked and annealed specimens extracted from the set of studied Ni-alloys. The obtained results show that the SFE in these alloys is strongly influenced by the kind and quantity of addition elements. Different effects due to the action of carbide-forming elements and the solid solution hardening elements on the SFE are discussed here. The simultaneous addition of Nb, Hf, and, Mo, in the studied Ni-Cr-Fe alloys have generated the stronger decreasing of the SFE. The relationships between SFE and the contributions on electronic structure from each element of additions were established.

  9. Influence of Stacking Fault Energy (SFE) on the deformation mode of stainless steels

    International Nuclear Information System (INIS)

    Li, X.; Van Renterghem, W.; Al Mazouzi, A.

    2008-01-01

    The sensibility to irradiation-assisted stress corrosion cracking (IASCC) of stainless steels in light water reactor (LWR) can be caused by the localisation of deformation that takes place in these materials. Dislocation channelling and twinning modes of deformation can induce localised plasticity leading to failure. Stacking fault energy (SFE) plays an important role in every process of plastic deformation behaviour, especially in twinning and dislocation channelling. In order to correlate localised deformation with stacking fault energy, this parameter has been experimentally determined by transmission electron microscope (TEM) using both dislocation node and multiple ribbons methods after compression in three different model alloys. Detailed deformation behaviour of three fabricated alloys with different stacking fault energy before and after tensile tests at temperatures from -150 deg C to 300 deg C, will be shown and discussed based on mechanical test and TEM observation. (authors)

  10. Effect of stacking fault energy on steady-state creep rate of face ...

    African Journals Online (AJOL)

    Continuum elastic theory was used to establish the relationships between the force of interaction required to constrict dislocation partials, energy of constriction and climb velocity of the constricted thermal jogs, in order to examine the effect of stacking fault energy (SFE) on steady state creep rate of face centered cubic ...

  11. Stacking fault energy measurements in WSe2 single crystals using weak-beam techniques

    International Nuclear Information System (INIS)

    Agarwal, M.K.; Patel, J.V.; Patel, N.G.

    1981-01-01

    The weak-beam method of electron microscopy is used to observe threefold dislocations in WSe 2 single crystals grown by direct vapour transport method. The widths of the three fold ribbons are used to determine the stacking fault energy in these crystals. Variation of the width of the ribbons with temperature are also studied and discussed. (author)

  12. The elastic properties, generalized stacking fault energy and dissociated dislocations in MgB2 under different pressure

    KAUST Repository

    Feng, Huifang

    2013-05-31

    The 〈112̄0〉 perfect dislocation in MgB2 is suggested to dissociate into two partial dislocations in an energy favorable way 〈112̄0〉 → 1/2 〈112̄0〉 + SF + 1/2 〈112̄0〉. This dissociation style is a correction of the previous dissociation 〈1000〉 → 1/3 〈11̄00〉 SF + 1/3 〈 2100〉proposed by Zhu et al. to model the partial dislocations and stacking fault observed by transmission electron microscopy. The latter dissociation results in a maximal stacking fault energy rather than a minimal one according to the generalized stacking fault energy calculated from first-principles methods. Furthermore, the elastic constants and anisotropy of MgB2 under different pressure are investigated. The core structures and mobilities of the 〈112̄0〉 dissociated dislocations are studied within the modified Peierls-Nabarro (P-N) dislocation theory. The variational method is used to solve the modified P-N dislocation equation and the Peierls stress is also determined under different pressure. High pressure effects on elastic anisotropy, core structure and Peierls stress are also presented. © 2013 Springer Science+Business Media New York.

  13. The relation between ductility and stacking fault energies in Mg and Mg–Y alloys

    International Nuclear Information System (INIS)

    Sandlöbes, S.; Friák, M.; Zaefferer, S.; Dick, A.; Yi, S.; Letzig, D.; Pei, Z.; Zhu, L.-F.; Neugebauer, J.; Raabe, D.

    2012-01-01

    The underlying mechanisms that are responsible for the improved room-temperature ductility in Mg–Y alloys compared to pure Mg are investigated by transmission electron microscopy and density functional theory. Both methods show a significant decrease in the intrinsic stacking fault I 1 energy (I 1 SFE) with the addition of Y. The influence of the SFE on the relative activation of different competing deformation mechanisms (basal, prismatic, pyramidal slip) is discussed. From this analysis we suggest a key mechanism which explains the transition from primary basal slip in hexagonal close-packed Mg to basal plus pyramidal slip in solid solution Mg–Y alloys. This mechanism is characterized by enhanced nucleation of 〈c + a〉 dislocations where the intrinsic stacking fault I 1 (ISF 1 ) acts as heterogeneous source for 〈c + a〉 dislocations. Possible electronic and geometric reasons for the modification of the SFE by substitutional Y atoms are identified and discussed.

  14. First principle study on generalized-stacking-fault energy surfaces of B2-AlRE intermetallic compounds

    Science.gov (United States)

    Li, Shaorong; Wang, Shaofeng; Wang, Rui

    2011-12-01

    First-principles calculations are used to predict the generalized-stacking-fault energy (GSFE) surfaces of AlRE intermetallics. The calculations employ the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA) using the density functional theory (DFT). GSFE curves along {1 1 0} direction, {1 1 0} direction and {1 1 0} direction have been calculated. The fitted GSFE surfaces have been obtained from the Fourier series based on the translational symmetry. In order to illuminate the reasonable of our computational accuracy, we have compared our theoretical results of B2 intermetallics YCu with the previous calculated results. The unstable-stacking-fault energy (γus) on the {1 1 0} plane has the laws of AlPr, and directions. For the antiphase boundary (APB) energy, that of AlSc is the lowest in the calculated AlRE intermetallics. So the superdislocation with the Burgers vector along direction of AlSc will easily split into two superpartials.

  15. Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys.

    Science.gov (United States)

    Shang, S L; Zacherl, C L; Fang, H Z; Wang, Y; Du, Y; Liu, Z K

    2012-12-19

    A systematic study of stacking fault energy (γ(SF)) resulting from induced alias shear deformation has been performed by means of first-principles calculations for dilute Ni-base superalloys (Ni(23)X and Ni(71)X) for various alloying elements (X) as a function of temperature. Twenty-six alloying elements are considered, i.e., Al, Co, Cr, Cu, Fe, Hf, Ir, Mn, Mo, Nb, Os, Pd, Pt, Re, Rh, Ru, Sc, Si, Ta, Tc, Ti, V, W, Y, Zn, and Zr. The temperature dependence of γ(SF) is computed using the proposed quasistatic approach based on a predicted γ(SF)-volume-temperature relationship. Besides γ(SF), equilibrium volume and the normalized stacking fault energy (Γ(SF) = γ(SF)/Gb, with G the shear modulus and b the Burgers vector) are also studied as a function of temperature for the 26 alloying elements. The following conclusions are obtained: all alloying elements X studied herein decrease the γ(SF) of fcc Ni, approximately the further the alloying element X is from Ni on the periodic table, the larger the decrease of γ(SF) for the dilute Ni-X alloy, and roughly the γ(SF) of Ni-X decreases with increasing equilibrium volume. In addition, the values of γ(SF) for all Ni-X systems decrease with increasing temperature (except for Ni-Cr at higher Cr content), and the largest decrease is observed for pure Ni. Similar to the case of the shear modulus, the variation of γ(SF) for Ni-X systems due to various alloying elements is traceable from the distribution of (magnetization) charge density: the spherical distribution of charge density around a Ni atom, especially a smaller sphere, results in a lower value of γ(SF) due to the facility of redistribution of charges. Computed stacking fault energies and the related properties are in favorable accord with available experimental and theoretical data.

  16. Effect of stacking fault energy on high-temperature creep parameters of nickel-cobalt alloys

    International Nuclear Information System (INIS)

    Nerodenko, L.M.; Dabizha, E.V.

    1982-01-01

    Results of creep investigation are discussed for two alloys of the Ni-Co system. In terms of the structural creep model an analysis is made for the effect of stacking fault energy on averaged parameters of the dislocation structure: inovable dislocation density subgrain size, activation volume. The rate of steady-state creep is determined by the process of dislocation passing through the subgrain boundaries with activation energy of 171.0 and 211.5 kJ/mol for the Ni-25% Co and Ni-65% Co alloys, respectively

  17. Effects of stacking fault energy on the creep behaviors of Ni-base superalloy

    International Nuclear Information System (INIS)

    Tian, Chenggang; Han, Guoming; Cui, Chuanyong; Sun, Xiaofeng

    2014-01-01

    Highlights: • The decrease of SFE could promote the dislocation dissociation. • The creep mechanisms were significantly affected by the SFE of the alloys. • The creep properties of the alloys improved with the decrease of SFE by facilitating the microtwinning process. - Abstract: Cobalt in a 23 wt.% Co containing Ni-base superalloys was systematically substituted by Ni in order to study the effects of stacking fault energy (SFE) on the creep mechanisms. The deformation microstructures of the alloys during different creep stages at 725 °C and 630 MPa were investigated by transmission electron microscopy (TEM). The results showed that the creep life increased as the SFE decreased corresponding to the increase of Co content in the alloys. At primary creep stage, the dislocation was difficult to dissociate independent of SFE. In contrast, at secondary and tertiary creep stages the dislocations dissociated at γ/γ′ interface and the partial dislocation started to shear γ′ precipitates, leaving isolated faults (IFs) in high SFE alloy, while the dislocations dissociated in the matrix and the partials swept out the matrix and γ′ precipitates creating extended stacking faults (ESFs) or deformation microtwins which were involved in diffusion-mediated reordering in low SFE alloy. It is suggested that the deformation microtwinning process should be favorable with the decrease of SFE, which could enhance the creep resistance and improve the creep properties of the alloys

  18. Determination of the stacking fault energies of face centured cubic metals and alloys by X-rays diffraction

    International Nuclear Information System (INIS)

    Borges, J.F.A.; Padilha, A.F.; Imakuma, K.

    1988-03-01

    An X-rays diffraction method was applied to measure the Stacking Fault Energies (SFE) of the AISI 304, AISI 316, AISI 347 and DIN-WERKSTOFF 1.4970 Austenitic Stainless Steels. The SFE determination plays an important role in the research of the mecanichal behaviour of the Metal and Alloys, their deformation mechanisms, stability of micro-structure and electronic configuration. The method is based on the relationship between the SFE and the ratio of the Mean Square Strains to the Stacking-Fault probability. The Mean Square Strain was evaluated by Fourier Analysis of X-rays Diffaction profiles, corrected to reduce instrumental effects, followed by the application of the Warren-Averbach method to the Fourier Coefficients. The Stacking-Fault probabilities were derived from the changes of peak separations between cold-worked and annealed specimens. (author) [pt

  19. Basic criteria for formation of growth twins in high stacking fault energy metals

    International Nuclear Information System (INIS)

    Yu, K. Y.; Zhang, X.; Bufford, D.; Chen, Y.; Liu, Y.; Wang, H.

    2013-01-01

    Nanotwinned metals received significant interest lately as twin boundaries may enable simultaneous enhancement of strength, ductility, thermal stability, and radiation tolerance. However, nanotwins have been the privilege of metals with low-to-intermediate stacking fault energy (SFE). Recent scattered studies show that nanotwins could be introduced into high SFE metals, such as Al. In this paper, we examine several sputter-deposited, (111) textured Ag/Al, Cu/Ni, and Cu/Fe multilayers, wherein growth twins were observed in Al, Ni, and face-centered cubic (fcc) Fe. The comparisons lead to two important design criteria that dictate the introduction of growth twins in high SFE metals. The validity of these criteria was then examined in Ag/Ni multilayers. Furthermore, another twin formation mechanism in high SFE metals was discovered in Ag/Ni system

  20. Role of stacking fault energy on the deformation characteristics of copper alloys processed by plane strain compression

    International Nuclear Information System (INIS)

    El-Danaf, Ehab A.; Al-Mutlaq, Ayman; Soliman, Mahmoud S.

    2011-01-01

    Highlights: → Different compositions of Cu-Zn and Cu-Al alloys are plane strain compressed. → Strain hardening rates, microstructure and texture evolution are documented. → SFE has an indirect effect rather a critical dislocation density controls twinning. → Cu-Al exhibited the need for higher dislocation density for twin initiation. → Onset of twinning occurs in the copper alloys tested with a normalized SFE ≤ 10-3. - Abstract: Samples of Cu-Al and Cu-Zn alloys with different compositions were subjected to large strains under plane strain compression (PSC), a process that simulates the rolling operation. Four compositions in the Cu-Al system, namely 1, 2, 4.7 and 7 wt.% Al and three compositions in the Cu-Zn system of 10, 20 and 30 wt.% Zn, were investigated. Adding Al or Zn to Cu effectively lowers the stacking fault energy (SFE) of the alloy and changes the deformation mechanism from dislocation slipping to dislocation slipping and deformation twinning. True stress-true strain responses in PSC were documented and the strain hardening rates were calculated and correlated to the evolved microstructure. The onset of twinning in low SFE alloys was not directly related to the low value of SFE, but rather to build up of a critical dislocation density during strain hardening in the early stage of deformation (ε < 0.1). The evolution of texture was documented for the Cu-Al samples using X-ray diffraction for samples plane strain compressed to true axial strains of 0.25, 0.5, 0.75 and 1.0. Orientation distribution function (ODF) plots were generated and quantitative information on the volume fraction of ideal rolling orientations were depicted and correlated with the stacking fault energy.

  1. Effect of stacking fault energy on the neutron radiation induced defect accumulation in stainless steels

    International Nuclear Information System (INIS)

    Li Xiaoqiang; Al Mazouzi Abderrahim

    2009-01-01

    Current knowledge highlights the radiation induced segregation (RIS) and the radiation hardening as the two main effects on irradiation assisted stress corrosion cracking (IASCC). Stacking fault energy is considered as a key parameter of materials, which can influence IASCC of stainless steels in nuclear light water reactor (LWR), because it plays an important role in every process of plastic deformation, work hardening and creep behaviour. The study of the impact of SFE variations on the plastic deformation and SCC behaviour of irradiated and unirradiated austenitic steels will contribute to the understanding of IASCC mechanism. The objectives of this work, as a task within the FP6-European Project PERFECT, are to investigate the influence of the SFE on IASCC susceptibility of stainless steels, to correlation n-irradiation induced defect production, accumulation and mechanical deformation behaviour with SFE by using the state of the art experimental tools such as transmission electron microscope (TEM), positron annihilation spectroscopy (PAS), slow strain rate tests (SSRT) in simulated LWR conditions

  2. Generalized stacking fault energies, cleavage energies, ionicity and brittleness of Cu(Al/Ga/In)Se2 and CuGa(S/Se/Te)2

    Science.gov (United States)

    Xue, H. T.; Tang, F. L.; Gruhn, T.; Lu, W. J.; Wan, F. C.; Rui, Z. Y.; Feng, Y. D.

    2014-04-01

    We calculate the generalized stacking fault (GSF) energies and cleavage energies γcl of the chalcopyrite compounds CuAlSe2, CuGaSe2, CuInSe2, CuGaS2 and CuGaTe2 using first principles. From the GSF energies, we obtain the unstable stacking fault energies γus and intrinsic stacking fault energies γisf. By analyzing γus and γisf, we find that the \\langle \\bar{{1}}\\,1\\,0\\rangle (1 1 2) direction is the easiest slip direction for these five compounds. Also, for CuInSe2, it is most possible to undergo a dislocation-nucleation-induced plastic deformation along the \\langle \\bar{{1}}\\,1\\,0\\rangle (1 1 2) slip direction. We show that the (1 1 2) plane is the preferable plane for fracture in the five compounds by comparing γcl of the (0 0 1) and (1 1 2) planes. It is also found that both γus and γcl decrease as the cationic or anionic radius increases in these chalcopyrites, i.e. along the sequences CuAlSe2 → CuGaSe2 → CuInSe2 and CuGaS2 → CuGaSe2 → CuGaTe2. Based on the values of the ratio γcl/γus, we discuss the brittle-ductile properties of these compounds. All of the compounds can be considered as brittle materials. In addition, a strong relationship between γcl/γus and the total proportion of ionic bonding in these compounds is found.

  3. Comprehensive first-principles study of stable stacking faults in hcp metals

    International Nuclear Information System (INIS)

    Yin, Binglun; Wu, Zhaoxuan; Curtin, W.A.

    2017-01-01

    The plastic deformation in hcp metals is complex, with the associated dislocation core structures and properties not well understood on many slip planes in most hcp metals. A first step in establishing the dislocation properties is to examine the stable stacking fault energy and its structure on relevant slip planes. However, this has been perplexing in the hcp structure due to additional in-plane displacements on both sides of the slip plane. Here, density functional theory guided by crystal symmetry analysis is used to study all relevant stable stacking faults in 6 hcp metals (Mg, Ti, Zr, Re, Zn, Cd). Specially, the stable stacking fault energy, position, and structure on the Basal, Prism I and II, Pyramidal I and II planes are determined using all-periodic supercells with full atomic relaxation. All metals show similar stacking fault position and structure as dictated by crystal symmetry, but the associated stacking fault energy, being governed by the atomic bonding, differs significantly among them. Stacking faults on all the slip planes except the Basal plane show substantial out-of-plane displacements while stacking faults on the Prism II, Pyramidal I and II planes show additional in-plane displacements, all extending to multiple atom layers. The in-plane displacements are not captured in the standard computational approach for stacking faults, and significant differences are shown in the energies of such stacking faults between the standard approach and fully-relaxed case. The existence of well-defined stable stacking fault on the Pyramidal planes suggests zonal dislocations are unlikely. Calculations on the equilibrium partial separation further suggests 〈c + a〉 dissociation into three partials on the Pyramidal I plane is unlikely and 〈c〉 dissociation on Prism planes is unlikely to be stable against climb-dissociation onto the Basal planes in these metals.

  4. On the measurement of the stacking-fault energies of face centered cubic metal and austenitic stainless steels by X-ray diffraction

    International Nuclear Information System (INIS)

    Borges, J.F.A.

    1985-01-01

    An X-rays diffraction method was applied to measure the Stacking-Fault Energies (SFE) of the AISI 304, AISI 316, AISI 347 and DIN-WERKSTOFF 1.4970 Austenitic Stainless Steels. The SFE determination plays an important role in the research of the mechanical behaviour of the Metal and Alloys, their deformation mechanisms, stability of microstructure amd electronic configuration. The method is based on the relationship between the SFE and the ratio of the Mean Square Strain to the Stacking-Fault probability. The Mean Square Strain was evaluated by Fourier Analysis of X-rays Diffraction profiles, corrected to reduce instrumental effects, followed by the application of the Warren-Averbach method to the Fourier Coefficients. The Stacking-Fault probabilities were derived from the changes of peak separations between cold-worked and annealed specimens. (author) [pt

  5. Deformation-induced martensitic transformation in a 201 austenitic steel: The synergy of stacking fault energy and chemical driving force

    Energy Technology Data Exchange (ETDEWEB)

    Moallemi, M., E-mail: m.moallemi@ma.iut.ac.ir [Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Kermanpur, A. [Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Najafizadeh, A. [Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Fould Institute of Technology, Fouladshahr, Isfahan, 8491663763 (Iran, Islamic Republic of); Rezaee, A.; Baghbadorani, H. Samaei; Nezhadfar, P. Dastranjy [Department of Materials Engineering, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of)

    2016-01-20

    The present study deals with the correlation of stacking fault energy's synergy and driving force in the formation of deformation-induced martensitic transformation in a 201 austenitic stainless steel. The fraction of deformation-induced martensite was characterized by means of X-ray diffraction and magnetic induction techniques. The kinetics of the martensite formation versus applied strain was evaluated through the sigmoidal model. It was shown that the volume fraction of ά-martensite is closely related to the driving force/SFE ratio of the alloy. The results also showed that the martensite content is similar in both XRD and magnetic methods and the applied sigmoidal model was consistent with the obtained experimental data.

  6. The effect of impurity level on ultrafine-grained microstructures and their stability in low stacking fault energy silver

    International Nuclear Information System (INIS)

    Hegedus, Zoltan; Gubicza, Jeno; Kawasaki, Megumi; Chinh, Nguyen Q.; Fogarassy, Zsolt; Langdon, Terence G.

    2011-01-01

    Highlights: → Effect of impurity content on microstructure in ECAP-processed silver was studied. → There is a lower degree of twinning in the less pure material for high strains. → The samples processed for 4-16 passes showed self-annealing during storage at RT. → Small increase of impurity level resulted in a much better stability at RT. - Abstract: The effect of impurity content on the evolution of microstructure in low stacking fault energy silver processed by severe plastic deformation (SPD) was studied. The SPD-processing was carried out on 4N5 and 4N purity Ag samples by equal-channel angular pressing (ECAP) up to 16 passes. It was found that, although the minimum grain size and the maximum dislocation density were not affected by the different impurity atom content, there is a lower degree of twinning in the less pure material for high number of passes. The small increase of impurity level from 4N5 to 4N in Ag resulted in a significantly better thermal stability at room temperature for the ultrafine-grained microstructures obtained by ECAP.

  7. On a semiclassical analysis of high energy electron diffraction by imperfect crystals: the stacking fault

    International Nuclear Information System (INIS)

    Smith, A.E.; Chadderton, L.T.; Johnson, E.

    1978-01-01

    Electron diffraction amplitudes at the lower surface of a displaced sandwich crystal are obtained for the high energy limit in the real space formulation. Using semiclassical methods analytical approximations to a resulting overlap integral - central to the problem - are derived. (Auth.)

  8. A semiclassical analysis of high energy electron diffraction by stacking faults: arrival at the classical limit

    International Nuclear Information System (INIS)

    Smith, A.E.; Chadderton, L.T.

    1978-01-01

    In a recent note the authors summarised results for an extension of Berry's theory to cover the one-dimensional problem of systematic reflections (planes) for a thin crystal sandwich consisting of two identical slabs of lattice parameter 'a' with a relative horizontal displacement 'f'. The diffraction amplitudes at the lower surface of the crystal were shown to depend on a double summation over the various transverse energy states in the upper and lower slab respectively, and on the transitions between them. In this report the authors demonstrate the arrival at the classical limit for the problem and, in particular, indicate briefly the nature of the topologically different classical paths. (Auth.)

  9. Effect of stacking faults on the magnetocrystalline anisotropy of hcp Co: a first-principles study.

    Science.gov (United States)

    Aas, C J; Szunyogh, L; Evans, R F L; Chantrell, R W

    2013-07-24

    In terms of the fully relativistic screened Korringa-Kohn-Rostoker method we investigate the effect of stacking faults on the magnetic properties of hexagonal close-packed (hcp) cobalt. In particular, we consider the formation energy and the effect on the magnetocrystalline anisotropy energy (MAE) of four different stacking faults in hcp cobalt-an intrinsic growth fault, an intrinsic deformation fault, an extrinsic fault and a twin-like fault. We find that the intrinsic growth fault has the lowest formation energy, in good agreement with previous first-principles calculations. With the exception of the intrinsic deformation fault which has a positive impact on the MAE, we find that the presence of a stacking fault generally reduces the MAE of bulk Co. Finally, we consider a pair of intrinsic growth faults and find that their effect on the MAE is not additive, but synergic.

  10. Electronic structure of the rotation twin stacking fault in β-ZnS

    International Nuclear Information System (INIS)

    Northrup, J.E.; Cohen, M.L.

    1981-01-01

    The electronic structure of the rotation twin stacking fault in β-ZnS is calculated with the self-consistent pseudopotential method. The stacking fault creates a potential barrier of approx.0.07 eV and induces the localization of stacking-fault resonances near the top of the valence band. Stacking-fault states are also predicted to exist in the various gaps in the projected valence-band structure

  11. Temperature dependence of stacking faults in catalyst-free GaAs nanopillars.

    Science.gov (United States)

    Shapiro, Joshua N; Lin, Andrew; Ratsch, Christian; Huffaker, D L

    2013-11-29

    Impressive opto-electronic devices and transistors have recently been fabricated from GaAs nanopillars grown by catalyst-free selective-area epitaxy, but this growth technique has always resulted in high densities of stacking faults. A stacking fault occurs when atoms on the growing (111) surface occupy the sites of a hexagonal-close-pack (hcp) lattice instead of the normal face-centered-cubic (fcc) lattice sites. When stacking faults occur consecutively, the crystal structure is locally wurtzite instead of zinc-blende, and the resulting band offsets are known to negatively impact device performance. Here we present experimental and theoretical evidence that indicate stacking fault formation is related to the size of the critical nucleus, which is temperature dependent. The difference in energy between the hcp and fcc orientation of small nuclei is computed using density-function theory. The minimum energy difference of 0.22 eV is calculated for a nucleus with 21 atoms, so the population of nuclei in the hcp orientation is expected to decrease as the nucleus grows larger. The experiment shows that stacking fault occurrence is dramatically reduced from 22% to 3% by raising the growth temperature from 730 to 790 ° C. These data are interpreted using classical nucleation theory which dictates a larger critical nucleus at higher growth temperature.

  12. Ab initio study of antiphase boundaries and stacking faults in L12 and DO22 compounds

    DEFF Research Database (Denmark)

    Rosengaard, N. M.; Skriver, Hans Lomholt

    1994-01-01

    We have performed ab initio calculations of the energies of antiphase boundaries as well as complex and superlattice intrinsic stacking faults in nine intermetallic compounds observed in the face-centered-cubic L1(2) and DO22 structures. The calculations were performed by means of a Green...

  13. The influence of stacking fault energy on the mechanical behavior of Cu and Cu-Al alloys: Deformation twinning, work hardening, and dynamic recovery

    Science.gov (United States)

    Rohatgi, Aashish; Vecchio, Kenneth S.; Gray, George T.

    2001-01-01

    The role of stacking fault energy (SFE) in deformation twinning and work hardening was systematically studied in Cu (SFE ˜78 ergs/cm2) and a series of Cu-Al solid-solution alloys (0.2, 2, 4, and 6 wt pct Al with SFE ˜75, 25, 13, and 6 ergs/cm2, respectively). The materials were deformed under quasi-static compression and at strain rates of ˜1000/s in a Split-Hopkinson pressure bar (SHPB). The quasi-static flow curves of annealed 0.2 and 2 wt pct Al alloys were found to be representative of solid-solution strengthening and well described by the Hall-Petch relation. The quasi-static flow curves of annealed 4 and 6 wt pct Al alloys showed additional strengthening at strains greater than 0.10. This additional strengthening was attributed to deformation twins and the presence of twins was confirmed by optical microscopy. The strengthening contribution of deformation twins was incorporated in a modified Hall-Petch equation (using intertwin spacing as the “effective” grain size), and the calculated strength was in agreement with the observed quasi-static flow stresses. While the work-hardening rate of the low SFE Cu-Al alloys was found to be independent of the strain rate, the work-hardening rate of Cu and the high SFE Cu-Al alloys (low Al content) increased with increasing strain rate. The different trends in the dependence of work-hardening rate on strain rate was attributed to the difference in the ease of cross-slip (and, hence, the ease of dynamic recovery) in Cu and Cu-Al alloys.

  14. Influence of stacking fault energies on the size distribution and character of defect clusters formed by collision cascades in face-centered cubic metals

    Directory of Open Access Journals (Sweden)

    Y. Yang

    2016-12-01

    Full Text Available Molecular dynamics simulations are performed to evaluate the influence of the stacking fault energy (SFE as a single variable parameter on defect formation by collision cascades in face-centered cubic metals. The simulations are performed for energies of a primary knock-on atom (EPKA up to 50keV at 100K by using six sets of the recently developed embedded atom method–type potentials. Neither the number of residual defects nor their clustering behavior is found to be affected by the SFE, except for the mean size of the vacancy clusters at EPKA=50keV. The mean size increases as the SFE decreases because of the enhanced formation of large vacancy clusters, which prefer to have stacking faults inside them. On the other hand, the ratio of glissile self-interstitial atom (SIA clusters decreases as the SFE increases. At higher SFEs, both the number of Frank loops and number of perfect loops tend to decrease; instead, three-dimensional irregular clusters with higher densities appear, most of which are sessile. The effect of SFE on the number of Frank loops becomes apparent only at a high EPKA of 50keV, where comparably large SIA clusters can be formed with a higher density.

  15. Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysis.

    Science.gov (United States)

    Bhogra, Meha; Ramamurty, U; Waghmare, Umesh V

    2014-09-24

    We present comparative analysis of microscopic mechanisms relevant to plastic deformation of the face-centered cubic (FCC) metals Al, Cu, and Ni, through determination of the temperature-dependent free energies of intrinsic and unstable stacking faults along [1 1̄ 0] and [1 2̄ 1] on the (1 1 1) plane using first-principles density-functional-theory-based calculations. We show that vibrational contribution results in significant decrease in the free energy of barriers and intrinsic stacking faults (ISFs) of Al, Cu, and Ni with temperature, confirming an important role of thermal fluctuations in the stability of stacking faults (SFs) and deformation at elevated temperatures. In contrast to Al and Ni, the vibrational spectrum of the unstable stacking fault (USF[1 2̄ 1]) in Cu reveals structural instabilities, indicating that the energy barrier (γusf) along the (1 1 1)[1 2̄ 1] slip system in Cu, determined by typical first-principles calculations, is an overestimate, and its commonly used interpretation as the energy release rate needed for dislocation nucleation, as proposed by Rice (1992 J. Mech. Phys. Solids 40 239), should be taken with caution.

  16. Influence of addition elements on the stacking-fault energy and mechanical properties of an austenitic Fe-Mn-C steel

    International Nuclear Information System (INIS)

    Dumay, A.; Chateau, J.-P.; Allain, S.; Migot, S.; Bouaziz, O.

    2008-01-01

    We present a thermochemical model of the stacking-fault energy (SFE) in the Fe-Mn-C system with few percent of Cu, Cr, Al and Si in addition. Aluminium strongly increases the SFE, contrary to chromium, while the effect of silicon is more complex. Copper also increases the SFE, but strongly decreases the Neel temperature. The SFE is the relevant parameter that controls mechanical twinning, which is known to be at the origin of the excellent mechanical properties of these steels. Using this model, copper containing Fe-Mn-C grades were elaborated with SFE below 18 mJ/m 2 , in the range where ε-martensite platelets form instead of microtwins during plastic deformation. This substitution of deformation modes, confirmed by X-ray diffraction, does not significantly damage the mechanical properties, as long as the SFE is greater than 12 mJ/m 2 , which avoids the formation of α'-martensite

  17. Significance of stacking fault energy on microstructural evolution in Cu and Cu-Al alloys processed by high-pressure torsion

    Science.gov (United States)

    An, X. H.; Lin, Q. Y.; Wu, S. D.; Zhang, Z. F.; Figueiredo, R. B.; Gao, N.; Langdon, T. G.

    2011-09-01

    Disks of pure Cu and several Cu-Al alloys were processed by high-pressure torsion (HPT) at room temperature through different numbers of turns to systematically investigate the influence of the stacking fault energy (SFE) on the evolution of microstructural homogeneity. The results show there is initially an inhomogeneous microhardness distribution but this inhomogneity decreases with increasing numbers of turns and the saturation microhardness increases with increasing Al concentration. Uniform microstructures are more readily achieved in materials with high or low SFE than in materials with medium SFE, because there are different mechanisms governing the microstructural evolution. Specifically, recovery processes are dominant in high or medium SFE materials, whereas twin fragmentation is dominant in materials having low SFE. The limiting minimum grain size (d min) of metals processed by HPT decreases with decreasing SFE and there is additional evidence suggesting that the dependence of d min on the SFE decreases when the severity of the external loading conditions is increased.

  18. Effect of Pressure on Elastic Constants, Generalized Stacking Fault Energy, and Dislocation Properties in Antiperovskite-Type Ni-Rich Nitrides ZnNNi3 and CdNNi3

    KAUST Repository

    Liu, Lili

    2014-07-31

    The elastic properties and generalized stacking fault energy curves of antiperovskite-type Ni-rich nitrides MNNi3 (M = Zn, Cd) under different pressure have been obtained from the first-principles calculations. By using the variational method, the core width and Peierls stresses of (Formula presented.) edge dislocation and screw dislocation in ZnNNi3 and CdNNi3 within the improved Peierls-Nabarro (P-N) model in which the lattice discrete effect is taken into account have been investigated. Whatever the material or the pressure range, the Peierls stress of edge dislocation is smaller than that of screw dislocation. This also demonstrates that the edge dislocation is considered to be the dominant factor in determining the plastic behavior of MNNi3 (M = Zn, Cd) in the pressure range of 0–30 GPa.

  19. Displacive phase transformations and generalized stacking faults

    Czech Academy of Sciences Publication Activity Database

    Paidar, Václav; Ostapovets, Andriy; Duparc, O. H.; Khalfallah, O.

    2012-01-01

    Roč. 122, č. 3 (2012), s. 490-492 ISSN 0587-4246. [International Symposium on Physics of Materials, ISPMA /12./. Praha, 04.09.2011-08.09.2011] R&D Projects: GA AV ČR IAA100100920 Institutional research plan: CEZ:AV0Z10100520 Keywords : ab-initio calculations * close-packed structures * generalized stacking faults * homogeneous deformation * lattice deformation * many-body potentials Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.531, year: 2012

  20. Effects of stacking fault energies on the interaction between an edge dislocation and an 8.0-nm-diameter Frank loop of self-interstitial atoms

    Directory of Open Access Journals (Sweden)

    S. Hayakawa

    2016-12-01

    Full Text Available Molecular dynamics simulations were conducted to investigate the effects of stacking fault energy (SFE as a single variable parameter on the interaction between an edge dislocation and a Frank loop of self-interstitial atoms with a diameter of 8.0nm. The physical contact between the edge dislocation and the loop causes constriction of the edge dislocation, followed by the formation of a D-Shockley partial dislocation. The latter process is associated with either the formation of a screw component and its cross-slip, or the direct core reaction between the dislocation and the loop. These processes induce either the absorption of the loop into the dislocation or the transformation of the loop into a perfect loop. The SFE influences the interaction morphologies by determining the separation distance of the two partial dislocations and consequently the rate of constriction. The dependence of the interaction morphology on the SFE varies with the habit plane of the loop. A higher SFE increases the probability of the absorption or transformation interaction; however, only loop shearing is observed at the lower limit of the SFE range of austenitic stainless steels.

  1. On the "stacking fault" in copper

    NARCIS (Netherlands)

    Fransens, J.R.; Pleiter, F

    2003-01-01

    The results of a perturbed gamma-gamma angular correlations experiment on In-111 implanted into a properly cut single crystal of copper show that the defect known in the literature as "stacking fault" is not a planar faulted loop but a stacking fault tetrahedron with a size of 10-50 Angstrom.

  2. Density of oxidation-induced stacking faults in damaged silicon

    NARCIS (Netherlands)

    Kuper, F.G.; Hosson, J.Th.M. De; Verwey, J.F.

    1986-01-01

    A model for the relation between density and length of oxidation-induced stacking faults on damaged silicon surfaces is proposed, based on interactions of stacking faults with dislocations and neighboring stacking faults. The model agrees with experiments.

  3. Total energy calculations and bonding at interfaces

    International Nuclear Information System (INIS)

    Louie, S.G.

    1984-08-01

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

  4. Mesoscale models for stacking faults, deformation twins and martensitic transformations: Linking atomistics to continuum

    Science.gov (United States)

    Kibey, Sandeep A.

    We present a hierarchical approach that spans multiple length scales to describe defect formation---in particular, formation of stacking faults (SFs) and deformation twins---in fcc crystals. We link the energy pathways (calculated here via ab initio density functional theory, DFT) associated with formation of stacking faults and twins to corresponding heterogeneous defect nucleation models (described through mesoscale dislocation mechanics). Through the generalized Peieirls-Nabarro model, we first correlate the width of intrinsic SFs in fcc alloy systems to their nucleation pathways called generalized stacking fault energies (GSFE). We then establish a qualitative dependence of twinning tendency in fee metals and alloys---specifically, in pure Cu and dilute Cu-xAl (x= 5.0 and 8.3 at.%)---on their twin-energy pathways called the generalized planar fault energies (GPFE). We also link the twinning behavior of Cu-Al alloys to their electronic structure by determining the effect of solute Al on the valence charge density redistribution at the SF through ab initio DFT. Further, while several efforts have been undertaken to incorporate twinning for predicting stress-strain response of fcc materials, a fundamental law for critical twinning stress has not yet emerged. We resolve this long-standing issue by linking quantitatively the twin-energy pathways (GPFE) obtained via ab initio DFT to heterogeneous, dislocation-based twin nucleation models. We establish an analytical expression that quantitatively predicts the critical twinning stress in fcc metals in agreement with experiments without requiring any empiricism at any length scale. Our theory connects twinning stress to twin-energy pathways and predicts a monotonic relation between stress and unstable twin stacking fault energy revealing the physics of twinning. We further demonstrate that the theory holds for fcc alloys as well. Our theory inherently accounts for directional nature of twinning which available

  5. Stress-induced formation mechanism of stacking fault tetrahedra in nano-cutting of single crystal copper

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Quanlong [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China); Bai, Qingshun [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Chen, Jiaxuan, E-mail: wangquanlong0@hit.edu.cn [Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China); Guo, Yongbo [Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China); Xie, Wenkun [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China)

    2015-11-15

    Graphical abstract: In this paper, molecular dynamics simulation is performed to study the distribution of dislocation defects and local atomic crystal structure of single crystal copper. The stress distribution is investigated which is calculated by virial stress and analyzed by static pressure. The results are shown in (a)–(d). It is indicated that the compressive stress mainly spreads over the shear-slip zone, and the tensile stress is consisted in flank friction zone, shown in (a). The high tensile stress in subsurface is the source of stress, shown in (b). By the driven action of the stress source, the initial stair-rod dislocation nucleates. Then the dislocation climbs along four {1 1 1} planes under the stress driven action, shown in (d). Finally, the SFT is formed by the interaction of the compressive stress and the tensile stress which come from the shear-slip zone and friction zone, respectively. Besides, stair-rod dislocation, stacking faults and dislocation loop are also nucleated in the subsurface, shown in (c). Dislocation distribution, local atomic crystal structure state and stress-induced formation process of SFT by atomic. - Highlights: • A novel defect structure “stress-induced stacking fault tetrahedra” is revealed. • Atomic structural evolution and stress state distribution of the SFT are studied. • The stress-induced formation mechanism of the SFT is proposed. - Abstract: Stacking fault tetrahedra commonly existed in subsurface of deformed face center cubic metals, has great influence on machining precision and surface roughness in nano-cutting. Here we report, a stacking fault tetrahedra is formed in subsurface of workpiece during nano-cutting. The variation of cutting force and subsurface defects distribution are studied by using molecular dynamics simulation. The stress distribution is investigated which is calculated by virial stress and analyzed by static compression. The result shows that the cutting force has a rapidly

  6. Stress-induced formation mechanism of stacking fault tetrahedra in nano-cutting of single crystal copper

    International Nuclear Information System (INIS)

    Wang, Quanlong; Bai, Qingshun; Chen, Jiaxuan; Guo, Yongbo; Xie, Wenkun

    2015-01-01

    Graphical abstract: In this paper, molecular dynamics simulation is performed to study the distribution of dislocation defects and local atomic crystal structure of single crystal copper. The stress distribution is investigated which is calculated by virial stress and analyzed by static pressure. The results are shown in (a)–(d). It is indicated that the compressive stress mainly spreads over the shear-slip zone, and the tensile stress is consisted in flank friction zone, shown in (a). The high tensile stress in subsurface is the source of stress, shown in (b). By the driven action of the stress source, the initial stair-rod dislocation nucleates. Then the dislocation climbs along four {1 1 1} planes under the stress driven action, shown in (d). Finally, the SFT is formed by the interaction of the compressive stress and the tensile stress which come from the shear-slip zone and friction zone, respectively. Besides, stair-rod dislocation, stacking faults and dislocation loop are also nucleated in the subsurface, shown in (c). Dislocation distribution, local atomic crystal structure state and stress-induced formation process of SFT by atomic. - Highlights: • A novel defect structure “stress-induced stacking fault tetrahedra” is revealed. • Atomic structural evolution and stress state distribution of the SFT are studied. • The stress-induced formation mechanism of the SFT is proposed. - Abstract: Stacking fault tetrahedra commonly existed in subsurface of deformed face center cubic metals, has great influence on machining precision and surface roughness in nano-cutting. Here we report, a stacking fault tetrahedra is formed in subsurface of workpiece during nano-cutting. The variation of cutting force and subsurface defects distribution are studied by using molecular dynamics simulation. The stress distribution is investigated which is calculated by virial stress and analyzed by static compression. The result shows that the cutting force has a rapidly

  7. Crystallite size effects in stacking faulted nickel hydroxide and its electrochemical behaviour

    International Nuclear Information System (INIS)

    Ramesh, T.N.

    2009-01-01

    β-Nickel hydroxide comprises a long range periodic arrangement of atoms with a stacking sequence of AC AC AC-having an ideal composition Ni(OH) 2 . Variation in the preparative conditions can lead to the changes in the stacking sequence (AC AC BA CB AC AC or AC AC AB AC AC). This type of variation in stacking sequence can result in the formation of stacking fault in nickel hydroxide. The stability of the stacking fault depends on the free energy content of the sample. Stacking faults in nickel hydroxide is essential for better electrochemical activity. Also there are reports correlating particle size to the better electrochemical activity. Here we present the effect of crystallite size on the stacking faulted nickel hydroxide samples. The electrochemical performance of stacking faulted nickel hydroxide with small crystallite size exchanges 0.8e/Ni, while the samples with larger crystallite size exchange 0.4e/Ni. Hence a right combination of crystallite size and stacking fault content has to be controlled for good electrochemical activity of nickel hydroxide

  8. Stacking fault tetrahedra formation in the neighbourhood of grain boundaries

    CERN Document Server

    Samaras, M; Van Swygenhoven, H; Victoria, M

    2003-01-01

    Large scale molecular dynamics computer simulations are performed to study the role of the grain boundary (GB) during the cascade evolution in irradiated nanocrystalline Ni. At all primary knock-on atom (PKA) energies in cascades near GBs, the damage produced after cooling down is vacancy dominated. Truncated stacking fault tetrahedra (TSFTs) are easily formed at 10 keV and higher PKA energies. At the higher energies a complex partial dislocation network forms, consisting of TSFTs. The GB acts as an interstitial sink without undergoing major structural changes.

  9. Stacking fault tetrahedron induced plasticity in copper single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Liang, E-mail: lz592@uowmail.edu.au [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Lu, Cheng, E-mail: chenglu@uow.edu.au [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Tieu, Kiet; Su, Lihong; Zhao, Xing [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Pei, Linqing [Department of Mechanical Engineering, Chongqing University, Chongqing 400044 (China)

    2017-01-05

    Stacking fault tetrahedron (SFT) is the most common type of vacancy clustered defects in fcc metals and alloys, and can play an important role in the mechanical properties of metallic materials. In this study, molecular dynamics (MD) simulations were carried out to investigate the incipience of plasticity and the underlying atomic mechanisms in copper single crystals with SFT. Different deformation mechanisms of SFT were reported due to the crystal orientations and loading directions (compression and tension). The results showed that the incipient plasticity in crystals with SFT resulted from the heterogeneous dislocation nucleation from SFT, so the stress required for plastic deformation was less than that needed for perfect single crystals. Three crystal orientations ([1 0 0], [1 1 0] and [1 1 1]) were specified in this study because they can represent most of the typical deformation mechanisms of SFT. MD simulations revealed that the structural transformation of SFT was frequent under the applied loading; a metastable SFT structure and the collapse of SFT were usually observed. The structural transformation resulted in a different reduction of yield stress in compression and tension, and also caused a decreased or reversed compression/tension asymmetry. Compressive stress can result in the unfaulting of Frank loop in some crystal orientations. According to the elastic theory of dislocation, the process of unfaulting was closely related to the size of the dislocation loop and the stacking fault energy.

  10. Effect of Re on stacking fault nucleation under shear strain in Ni by atomistic simulation

    International Nuclear Information System (INIS)

    Liu Zheng-Guang; Wang Chong-Yu; Yu Tao

    2014-01-01

    The effect of Re on stacking fault (SF) nucleation under shear strain in Ni is investigated using the climbing image nudged elastic band method with a Ni—Al—Re embedded-atom-method potential. A parameter (ΔE sf b ), the activation energy of SF nucleation under shear strain, is introduced to evaluate the effect of Re on SF nucleation under shear strain. Calculation results show that ΔE sf b decreases with Re addition, which means that SF nucleation under shear strain in Ni may be enhanced by Re. The atomic structure observation shows that the decrease of ΔE sf b may be due to the expansion of local structure around the Re atom when SF goes through the Re atom. (rapid communication)

  11. Simple model of stacking-fault energies

    DEFF Research Database (Denmark)

    Stokbro, Kurt; Jacobsen, Lærke Wedel

    1993-01-01

    metals, and thereby explain the pronounced differences in energetics in these two classes of metals. The model is discussed in the framework of the effective-medium theory where it is possible to find a functional form for the pair potential and relate the contribution associated with the fourth moment...

  12. Stacking faults and microstructural parameters in non-mulberry silk ...

    Indian Academy of Sciences (India)

    rameters like crystal size (〈N〉), lattice strain (g) and stacking faults in polymer materials ... metal oxide compounds, but may be inadequate for describing diffraction patterns .... Further, with these model parameters for individual Bragg reflec-.

  13. Modeling defects and plasticity in MgSiO3 post-perovskite: Part 1-generalized stacking faults.

    Science.gov (United States)

    Goryaeva, Alexandra M; Carrez, Philippe; Cordier, Patrick

    In this work, we examine the transferability of a pairwise potential model (derived for MgSiO 3 perovskite) to accurately compute the excess energies of the generalized stacking faults (GSF, also called γ -surfaces) in MgSiO 3 post-perovskite. All calculations have been performed at 120 GPa, a pressure relevant to the D″ layer. Taking into account an important aspect of crystal chemistry for complex materials, we consider in detail all possible locations of slip planes in the post-perovskite structure. The γ -surface calculations emphasize the easiness of glide of slip systems with the smallest shear vector [100] and of the [001](010) slip system. Our results are in agreement with previous ab initio calculations. This validates the use the chosen potential model for further full atomistic modeling of dislocations in MgSiO 3 post-perovskite.

  14. Stacking Faults and Mechanical Behavior beyond the Elastic Limit of an Imidazole-Based Metal Organic Framework: ZIF-8.

    Science.gov (United States)

    Hegde, Vinay I; Tan, Jin-Chong; Waghmare, Umesh V; Cheetham, Anthony K

    2013-10-17

    We determine the nonlinear mechanical behavior of a prototypical zeolitic imidazolate framework (ZIF-8) along two modes of mechanical failure in response to tensile and shear forces using first-principles simulations. Our generalized stacking fault energy surface reveals an intrinsic stacking fault of surprisingly low energy comparable to that in copper, though the energy barrier associated with its formation is much higher. The lack of vibrational spectroscopic evidence for such faults in experiments can be explained with the structural instability of the barrier state to form a denser and disordered state of ZIF-8 seen in our analysis, that is, large shear leads to its amorphization rather than formation of faults.

  15. Structure and stacking faults in layered Mg-Zn-Y alloys: A first-principles study

    International Nuclear Information System (INIS)

    Datta, Aditi; Waghmare, U.V.; Ramamurty, U.

    2008-01-01

    We use first-principles density functional theory total energy calculations based on pseudo-potentials and plane-wave basis to assess stability of the periodic structures with different stacking sequences in Mg-Zn-Y alloys. For pure Mg, we find that the 6-layer (6l) structure with the ABACAB stacking is most stable after the lowest energy hcp (2l) structure with ABAB stacking. Addition of 2 at.% Y leads to stabilization of the structure to 6l sequence whereas the addition of 2 at.% Zn makes the 6l energetically comparable to that of the hcp. Stacking fault (SF) on the basal plane of 6l structure is higher in energy than that of the hcp 2l Mg, which further increases upon Y doping and decreases significantly with Zn doping. SF energy surface for the prismatic slip indicates activation of non-basal slip in alloys with a 6l structure. Charge density analysis shows that the 2l and 6l structures are electronically similar which might be a cause for better stability of 6l structure over a 4l sequence or other periodic structures. Thus, in an Mg-Zn-Y alloy, Y stabilizes the long periodicity, while its mechanical properties are further improved due to Zn doping

  16. Atomic-scale details of dislocation-stacking fault tetrahedra interaction

    International Nuclear Information System (INIS)

    Osetsky, Yu. N.; Stoller, R.E.; Rodney, D.; Bacon, D.J.

    2005-01-01

    Stacking fault tetrahedra (SFTs) are formed during irradiation of f.c.c. metals and alloys with low stacking fault energy. The high number density of SFTs observed suggests that they should contribute to radiation-induced hardening and, therefore, be taken into account when estimating mechanical property changes of irradiated materials. Key issue is to describe the interaction between a moving dislocation and an individual SFT, which is characterized by a small physical scale of about 100 nm. In this paper we present results of an atomistic simulation of edge and screw dislocations interacting with small SFTs at different temperatures and strain rates and present mechanisms which can explain the formation of defect-free channels observed experimentally

  17. X-ray diffuse scattering study of the kinetics of stacking fault growth and annihilation in boron-implanted silicon

    Science.gov (United States)

    Luebbert, D.; Arthur, J.; Sztucki, M.; Metzger, T. H.; Griffin, P. B.; Patel, J. R.

    2002-10-01

    Stacking faults in boron-implanted silicon give rise to streaks or rods of scattered x-ray intensity normal to the stacking fault plane. We have used the diffuse scattering rods to follow the growth of faults as a function of time when boron-implanted silicon is annealed in the range of 925 to 1025 degC. From the growth kinetics we obtain an activation energy for interstitial migration in silicon: EI=1.98plus-or-minus0.06 eV. Fault intensity and size versus time results indicate that faults do not shrink and disappear, but rather are annihilated by a dislocation reaction mechanism.

  18. Detection of stacking faults breaking the [110]/[110] symmetry in ferromagnetic semiconductors (Ga,Mn)As and (Ga,Mn)(As,P)

    International Nuclear Information System (INIS)

    Kopecky, M.; Kub, J.; Maca, F.; Masek, J.; Pacherova, O.; Rushforth, A. W.; Gallagher, B. L.; Campion, R. P.; Novak, V.; Jungwirth, T.

    2011-01-01

    We report on high-resolution x-ray diffraction measurements of (Ga,Mn)As and (Ga,Mn)(As,P) epilayers. We observe a structural anisotropy in the form of stacking faults that are present in the (111) and (111) planes and absent in the (111) and (111) planes. They occupy 10 -2 %-10 -1 % of the ferromagnetic epilayer volume while no stacking faults are detected in the controlled, undoped GaAs epilayer. Full-potential density functional calculations provide additional evidence that the formation of the stacking faults is promoted by Mn attracted to these structural defects. The enhanced Mn density along the common [110] direction of the stacking fault planes produces a symmetry-breaking mechanism of a strength and sense that can account for the uniaxial [110]/[110] magnetocrystalline anisotropy of these ferromagnetic semiconductors.

  19. A stacking-fault based microscopic model for platelets in diamond

    Science.gov (United States)

    Antonelli, Alex; Nunes, Ricardo

    2005-03-01

    We propose a new microscopic model for the 001 planar defects in diamond commonly called platelets. This model is based on the formation of a metastable stacking fault, which can occur because of the ability of carbon to stabilize in different bonding configurations. In our model the core of the planar defect is basically a double layer of three-fold coordinated sp^2 carbon atoms embedded in the common sp^3 diamond structure. The properties of the model were determined using ab initio total energy calculations. All significant experimental signatures attributed to the platelets, namely, the lattice displacement along the [001] direction, the asymmetry between the [110] and the [11 0] directions, the infrared absorption peak B^' , and broad luminescence lines that indicate the introduction of levels in the band gap, are naturally accounted for in our model. The model is also very appealing from the point of view of kinetics, since naturally occurring shearing processes will lead to the formation of the metastable fault.Authors acknowledge financial support from the Brazilian agencies FAPESP, CNPq, FAEP-UNICAMP, FAPEMIG, and Instituto do Milênio em Nanociências-MCT

  20. Stacking faults enriched silver nanowires: facile synthesis, catalysis and SERS investigations.

    Science.gov (United States)

    Xu, Minmin; Yang, Fengzhu; Yuan, Yaxian; Guo, Qinghua; Ren, Bin; Yao, Jianlin; Gu, Renao

    2013-10-01

    A facile approach based on seed-mediated method for synthesis of stacking faults enriched Ag nanowires (SFEANWs) was successfully developed. SFEANWs were formed and attached onto the seed (α-Fe2O3/Au) surfaces through the reduction of AgNO3 by ascorbic acid (AA) in the presence of sodium polyacrylate (PAANa). Their length can be tuned with different concentrations of AgNO3 or PAANa. According to the effects of seeds and PAANa, the plausible growth mechanism of SFEANWs was discussed. The catalytic activity of SFEANWs comparing with fivefold twinned Ag nanowires (FFTANWs) was evaluated through reducing p-nitrophenol by NaBH4. The activation energy of the classical reaction catalyzed by SFEANWs was calculated through the Arrhenius equation. In addition, these SFEANWs exhibited excellent surface enhanced Raman scattering (SERS) activities due to the hot spots located in the cross of the twist wires. The detection limit of by SERS for 1,4-benzenedithiol (1,4-BDT) was estimated about 10(-7) mol/L. Copyright © 2013 Elsevier Inc. All rights reserved.

  1. Effect of stacking faults on the magnetocrystalline anisotropy of hcp Co-based nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Kha, Tuan Mai; Schoenstein, Frédéric; Zighem, Fatih [Laboratoire des Sciences des Procédés et des Matériaux (LSPM-UPR3407), CNRS-Université Paris XIII, Sorbonne Paris Cité, Villetaneuse (France); Nowak, Sophie [Université Paris Diderot, Sorbonne Paris Cité, ITODYS, CNRS UMR 7086, 15 rue J.-A. de Baïf, 75205 Paris Cedex 13 (France); Leridon, Brigitte [LPEM, ESPCI Paris, PSL Research University, CNRS, Sorbonne Universités, UPMC, F-75005 Paris (France); Jouini, Noureddine [Laboratoire des Sciences des Procédés et des Matériaux (LSPM-UPR3407), CNRS-Université Paris XIII, Sorbonne Paris Cité, Villetaneuse (France); Mercone, Silvana, E-mail: silvana.mercone@univ-paris13.fr [Laboratoire des Sciences des Procédés et des Matériaux (LSPM-UPR3407), CNRS-Université Paris XIII, Sorbonne Paris Cité, Villetaneuse (France)

    2017-01-15

    Replacing materials based on rare-earth elements in current permanent magnets is a real scientific, economic and environmental challenge. Ferromagnetic 3d transition metals seem an apt direction to go in this field, due to their high residual magnetization and thermal stability. In order to improve their coercive behavior, nanostructured magnets based on the assembly of high-aspect-ratio nanoparticles (i.e. cobalt based nanorods and nanowires) have recently been proposed. In these, the nanoparticle morphology itself drives the magnetization reversal mechanism. This purely geometrical effect seems to obscure the effects of structural defects, although it is clear that high magnetocrystalline energy is required to maintain a stable orientation of the magnetic moment inside the nanoparticles. We present here an experimental study whose aim is to distinguish the role of the stacking faults from the effects of shape and morphology on the magnetization reversal mechanism in cobalt-based nanowires. Coercive field results have been obtained on Co{sub 80}Ni{sub 20} nanowires synthesized by a polyol process. Through accurate control of shape and morphology, it was possible to discard the effects of shape and thus to highlight the influence of crystal defects on the magnetism of Co{sub 80}Ni{sub 20} nanowires. A micromagnetic study, consistent with the experimental analyses, is also presented. The results discussed in this work clearly show that even if the morphological characteristics are conducive to a high coercive field, the presence of numerous stacking faults has the opposite effect and leads to materials with a significantly lower coercive field than expected, which is not suitable for permanent magnet applications. - Highlights: • Optimization of the nanowires magnetic properties for permanent magnet applications. • Magnetization reversal mechanism study as function of the shape, structural and chemical homogeneity. • Effect of stacking faults on the coercive

  2. Radiation Induced Removal of Stacking Faults in Quenched Aluminium

    Energy Technology Data Exchange (ETDEWEB)

    Bergenlid, U

    1965-12-15

    The effect of neutron irradiation on specimens of quenched aluminium containing Frank sessile dislocation loops has been studied by means of electron microscopy. The Frank loops were found to trans. form into perfect loops at doses less than 10{sup 17} nvt. A possible reason for the removal of the stacking faults is the displacement of a number of atoms at the faults, leading to the passage of a Shockley partial. Unfaulting induced by stress fields from dislocations, released during the irradiation, can also be important.

  3. Radiation Induced Removal of Stacking Faults in Quenched Aluminium

    International Nuclear Information System (INIS)

    Bergenlid, U.

    1965-12-01

    The effect of neutron irradiation on specimens of quenched aluminium containing Frank sessile dislocation loops has been studied by means of electron microscopy. The Frank loops were found to trans. form into perfect loops at doses less than 10 17 nvt. A possible reason for the removal of the stacking faults is the displacement of a number of atoms at the faults, leading to the passage of a Shockley partial. Unfaulting induced by stress fields from dislocations, released during the irradiation, can also be important

  4. Stacking fault-mediated ultrastrong nanocrystalline Ti thin films

    Science.gov (United States)

    Wu, K.; Zhang, J. Y.; Li, G.; Wang, Y. Q.; Cui, J. C.; Liu, G.; Sun, J.

    2017-11-01

    In this work, we prepared nanocrystalline (NC) Ti thin films with abundant stacking faults (SFs), which were created via partial dislocations emitted from grain boundaries and which were insensitive to grain sizes. By employing the nanoindentation test, we investigated the effects of SFs and grain sizes on the strength of NC Ti films at room temperature. The high density of SFs significantly strengthens NC Ti films, via dislocation-SF interactions associated with the reported highest Hall-Petch slope of ˜20 GPa nm1/2, to an ultrahigh strength of ˜4.4 GPa, approaching ˜50% of its ideal strength.

  5. Structure of kaolinite and influence of stacking faults: reconciling theory and experiment using inelastic neutron scattering analysis.

    Science.gov (United States)

    White, Claire E; Kearley, Gordon J; Provis, John L; Riley, Daniel P

    2013-05-21

    The structure of kaolinite at the atomic level, including the effect of stacking faults, is investigated using inelastic neutron scattering (INS) spectroscopy and density functional theory (DFT) calculations. The vibrational dynamics of the standard crystal structure of kaolinite, calculated using DFT (VASP) with normal mode analysis, gives good agreement with the experimental INS data except for distinct discrepancies, especially for the low frequency modes (200-400 cm(-1)). By generating several types of stacking faults (shifts in the a,b plane for one kaolinite layer relative to the adjacent layer), it is seen that these low frequency modes are affected, specifically through the emergence of longer hydrogen bonds (O-H⋯O) in one of the models corresponding to a stacking fault of -0.3151a - 0.3151b. The small residual disagreement between observed and calculated INS is assigned to quantum effects (which are not taken into account in the DFT calculations), in the form of translational tunneling of the proton in the hydrogen bonds, which lead to a softening of the low frequency modes. DFT-based molecular dynamics simulations show that anharmonicity does not play an important role in the structural dynamics of kaolinite.

  6. Stacking fault growth of FCC crystal: The Monte-Carlo simulation approach

    International Nuclear Information System (INIS)

    Jian Jianmin; Ming Naiben

    1988-03-01

    The Monte-Carlo method has been used to simulate the growth of the FCC (111) crystal surface, on which is presented the outcrop of a stacking fault. The comparison of the growth rates has been made between the stacking fault containing surface and the perfect surface. The successive growth stages have been simulated. It is concluded that the outcrop of stacking fault on the crystal surface can act as a self-perpetuating step generating source. (author). 7 refs, 3 figs

  7. Stacking faults on (001) in transition-metal disilicides with the C11b structure

    International Nuclear Information System (INIS)

    Ito, K.; Nakamoto, T.; Inui, H.; Yamaguchi, M.

    1997-01-01

    Stacking faults on (001) in MoSi 2 and WSi 2 with the C11 b structure have been characterized by transmission electron microscopy (TEM), using their single crystals grown by the floating-zone method. Although WSi 2 contains a high density of stacking faults, only several faults are observed in MoSi 2 . For both crystals, (001) faults are characterized to be of the Frank-type in which two successive (001) Si layers are removed from the lattice, giving rise to a displacement vector parallel to [001]. When the displacement vector of faults is expressed in the form of R = 1/n[001], however, their n values are slightly deviated from the exact value of 3, because of dilatation of the lattice in the direction perpendicular to the fault, which is caused by the repulsive interaction between Mo (W) layers above and below the fault. Matching of experimental high-resolution TEM images with calculated ones indicates n values to be 3.12 ± 0.10 and 3.34 ± 0.10 for MoSi 2 and WSi 2 , respectively

  8. Atomistically determined phase-field modeling of dislocation dissociation, stacking fault formation, dislocation slip, and reactions in fcc systems

    Science.gov (United States)

    Rezaei Mianroodi, Jaber; Svendsen, Bob

    2015-04-01

    The purpose of the current work is the development of a phase field model for dislocation dissociation, slip and stacking fault formation in single crystals amenable to determination via atomistic or ab initio methods in the spirit of computational material design. The current approach is based in particular on periodic microelasticity (Wang and Jin, 2001; Bulatov and Cai, 2006; Wang and Li, 2010) to model the strongly non-local elastic interaction of dislocation lines via their (residual) strain fields. These strain fields depend in turn on phase fields which are used to parameterize the energy stored in dislocation lines and stacking faults. This energy storage is modeled here with the help of the "interface" energy concept and model of Cahn and Hilliard (1958) (see also Allen and Cahn, 1979; Wang and Li, 2010). In particular, the "homogeneous" part of this energy is related to the "rigid" (i.e., purely translational) part of the displacement of atoms across the slip plane, while the "gradient" part accounts for energy storage in those regions near the slip plane where atomic displacements deviate from being rigid, e.g., in the dislocation core. Via the attendant global energy scaling, the interface energy model facilitates an atomistic determination of the entire phase field energy as an optimal approximation of the (exact) atomistic energy; no adjustable parameters remain. For simplicity, an interatomic potential and molecular statics are employed for this purpose here; alternatively, ab initio (i.e., DFT-based) methods can be used. To illustrate the current approach, it is applied to determine the phase field free energy for fcc aluminum and copper. The identified models are then applied to modeling of dislocation dissociation, stacking fault formation, glide and dislocation reactions in these materials. As well, the tensile loading of a dislocation loop is considered. In the process, the current thermodynamic picture is compared with the classical mechanical

  9. Stacking fault density and bond orientational order of fcc ruthenium nanoparticles

    Science.gov (United States)

    Seo, Okkyun; Sakata, Osami; Kim, Jae Myung; Hiroi, Satoshi; Song, Chulho; Kumara, Loku Singgappulige Rosantha; Ohara, Koji; Dekura, Shun; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

    2017-12-01

    We investigated crystal structure deviations of catalytic nanoparticles (NPs) using synchrotron powder X-ray diffraction. The samples were fcc ruthenium (Ru) NPs with diameters of 2.4, 3.5, 3.9, and 5.4 nm. We analyzed average crystal structures by applying the line profile method to a stacking fault model and local crystal structures using bond orientational order (BOO) parameters. The reflection peaks shifted depending on rules that apply to each stacking fault. We evaluated the quantitative stacking faults densities for fcc Ru NPs, and the stacking fault per number of layers was 2-4, which is quite large. Our analysis shows that the fcc Ru 2.4 nm-diameter NPs have a considerably high stacking fault density. The B factor tends to increase with the increasing stacking fault density. A structural parameter that we define from the BOO parameters exhibits a significant difference from the ideal value of the fcc structure. This indicates that the fcc Ru NPs are highly disordered.

  10. Microstructure changes in the low stacking fault energy steel

    International Nuclear Information System (INIS)

    Rodak, K.; Kuc, D.; Niewielski, G.; Hetmanczyk, M.

    1999-01-01

    A Cr-Ni austenitic steel (type 304) was investigated using TEM. It is shown that some structural parameters (dislocations density within the subgrains and the subgrains size) change with temperature and strain rate after hot temperature deformation. The subgrain microstructure was characterized quantitatively for different characteristics. (author)

  11. Multi-microscopy study of the influence of stacking faults and three-dimensional In distribution on the optical properties of m-plane InGaN quantum wells grown on microwire sidewalls

    Energy Technology Data Exchange (ETDEWEB)

    Mancini, L.; Lefebvre, W.; Houard, J.; Blum, I.; Vurpillot, F.; Rigutti, L., E-mail: lorenzo.rigutti@univ-rouen.fr [Groupe de Physique des Matériaux, UMR CNRS 6634, Normandie University, INSA and University of Rouen, 76800 St Etienne du Rouvray (France); Hernández-Maldonado, D. [Groupe de Physique des Matériaux, UMR CNRS 6634, Normandie University, INSA and University of Rouen, 76800 St Etienne du Rouvray (France); SuperSTEM STFC Daresbury Laboratories, Warrington WA4 4AD (United Kingdom); Eymery, J.; Durand, C. [CEA, CNRS, Université Grenoble Alpes, 38000 Grenoble (France); Tchernycheva, M. [Institut d' Electronique Fondamentale, UMR CNRS 8622, University Paris Saclay, 91405 Orsay (France)

    2016-01-25

    The optical properties of m-plane InGaN/GaN quantum wells grown on microwire sidewalls were investigated carrying out a correlative scanning transmission electron microscopy (STEM), atom probe tomography (APT), and micro-photoluminescence study applied on single nanoscale field-emission tips obtained by a focused ion beam annular milling. Instead of assuming simple rectangular composition profiles, yielding misleading predictions for the optical transition energies, we can thus take into account actual compositional distributions and the presence of stacking faults (SFs). SFs were shown to be responsible for a lowering of the recombination energies of the order of 0.1 eV with respect to those expected for defect-free quantum wells (QWs). Such energy reduction allows establishing a good correspondence between the transition energies observed by optical spectroscopy and those calculated on the basis of the QWs In measured composition and distribution assessed by STEM structural analysis and APT chemical mapping.

  12. X-ray diffraction study of stacking faults in a single crystal of 2H SiC

    International Nuclear Information System (INIS)

    Pandey, D.; Krishna, P.

    1977-01-01

    The nature of random stacking faults in a heavily disordered single crystal of 2H SiC has been investigated by studying the broadening of x-ray diffraction maxima. The intensity distribution along the 10.1 reciprocal lattice row was recorded on a four-circle, computer-controlled single crystal diffractometer. The 10.1 reflections with 1 even were found to be considerably broadened showing that the stacking faults present are predominantly intrinsic faults ( both growth and deformation faults). A careful study of the half-width values of different 10.1 reflections revealed that the fault probabilities are large. Exact expressions for the diffracted intensity and the observable diffraction effects were obtained and these were then used to calculate the deformation and growth fault probabilities which were found to be 0.20 and 0.11 respectively. It is suggested that several deformation fault configurations result from a clustering of growth faults. The results obtained are compared with those obtained for 2H ZnS crystals. (author)

  13. Significant contribution of stacking faults to the strain hardening behavior of Cu-15%Al alloy with different grain sizes.

    Science.gov (United States)

    Tian, Y Z; Zhao, L J; Chen, S; Shibata, A; Zhang, Z F; Tsuji, N

    2015-11-19

    It is commonly accepted that twinning can induce an increase of strain-hardening rate during the tensile process of face-centered cubic (FCC) metals and alloys with low stacking fault energy (SFE). In this study, we explored the grain size effect on the strain-hardening behavior of a Cu-15 at.%Al alloy with low SFE. Instead of twinning, we detected a significant contribution of stacking faults (SFs) irrespective of the grain size even in the initial stage of tensile process. In contrast, twinning was more sensitive to the grain size, and the onset of deformation twins might be postponed to a higher strain with increasing the grain size. In the Cu-15 at.%Al alloy with a mean grain size of 47 μm, there was a stage where the strain-hardening rate increases with strain, and this was mainly induced by the SFs instead of twinning. Thus in parallel with the TWIP effect, we proposed that SFs also contribute significantly to the plasticity of FCC alloys with low SFE.

  14. Application of damping mechanism model and stacking fault probability in Fe-Mn alloy

    International Nuclear Information System (INIS)

    Huang, S.K.; Wen, Y.H.; Li, N.; Teng, J.; Ding, S.; Xu, Y.G.

    2008-01-01

    In this paper, the damping mechanism model of Fe-Mn alloy was analyzed using dislocation theory. Moreover, as an important parameter in Fe-Mn based alloy, the effect of stacking fault probability on the damping capacity of Fe-19.35Mn alloy after deep-cooling or tensile deformation was also studied. The damping capacity was measured using reversal torsion pendulum. The stacking fault probability of γ-austenite and ε-martensite was determined by means of X-ray diffraction (XRD) profile analysis. The microstructure was observed using scanning electronic microscope (SEM). The results indicated that with the strain amplitude increasing above a critical value, the damping capacity of Fe-19.35Mn alloy increased rapidly which could be explained using the breakaway model of Shockley partial dislocations. Deep-cooling and suitable tensile deformation could improve the damping capacity owning to the increasing of stacking fault probability of Fe-19.35Mn alloy

  15. The collapse of stacking-fault tetrahedra by interaction with gliding dislocations

    International Nuclear Information System (INIS)

    Matsukawa, Y.; Osetsky, Yu.N.; Stoller, R.E.; Zinkle, S.J.

    2005-01-01

    The collapse of stacking-fault tetrahedra (SFT) by gliding dislocations was observed in in situ straining experiments in a transmission electron microscope (TEM). A stacking-fault tetrahedron was collapsed by intersection with a gliding perfect dislocation: only the base portion divided by the gliding plane of the dislocation annihilated, while the apex portion remained intact. As a result of analysis on evolution of atom configuration induced by intersection with perfect dislocation in SFT, it was found that an unusual atom configuration inevitably appeared in one of the ledges formed on stacking-fault planes, which is traditionally called I-ledge: the atoms on adjacent (1 1 1) planes were overlapping each other. The overlapping configuration provides a strong repulsive force, being a conceivable driving force to induce a chain reaction of atom displacements that collapses the SFT base portion

  16. Broadband infrared photoluminescence in silicon nanowires with high density stacking faults.

    Science.gov (United States)

    Li, Yang; Liu, Zhihong; Lu, Xiaoxiang; Su, Zhihua; Wang, Yanan; Liu, Rui; Wang, Dunwei; Jian, Jie; Lee, Joon Hwan; Wang, Haiyan; Yu, Qingkai; Bao, Jiming

    2015-02-07

    Making silicon an efficient light-emitting material is an important goal of silicon photonics. Here we report the observation of broadband sub-bandgap photoluminescence in silicon nanowires with a high density of stacking faults. The photoluminescence becomes stronger and exhibits a blue shift under higher laser powers. The super-linear dependence on excitation intensity indicates a strong competition between radiative and defect-related non-radiative channels, and the spectral blue shift is ascribed to the band filling effect in the heterostructures of wurtzite silicon and cubic silicon created by stacking faults.

  17. Ab initio molecular dynamics simulation of the effects of stacking faults on the radiation response of 3C-SiC.

    Science.gov (United States)

    Jiang, M; Peng, S M; Zhang, H B; Xu, C H; Xiao, H Y; Zhao, F A; Liu, Z J; Zu, X T

    2016-02-16

    In this study, an ab initio molecular dynamics method is employed to investigate how the existence of stacking faults (SFs) influences the response of SiC to low energy irradiation. It reveals that the C and Si atoms around the SFs are generally more difficult to be displaced than those in unfaulted SiC, and the corresponding threshold displacement energies for them are generally larger, indicative of enhanced radiation tolerance caused by the introduction of SFs, which agrees well with the recent experiment. As compared with the unfaulted state, more localized point defects are generated in faulted SiC. Also, the efficiency of damage production for Si recoils is generally higher than that of C recoils. The calculated potential energy increases for defect generation in SiC with intrinsic and extrinsic SFs are found to be higher than those in unfaulted SiC, due to the stronger screen-Coulomb interaction between the PKA and its neighbors. The presented results provide a fundamental insight into the underlying mechanism of displacement events in faulted SiC and will help to advance the understanding of the radiation response of SiC with and without SFs.

  18. Formation of stacking faults and the screw dislocation-driven growth: a case study of aluminum nitride nanowires.

    Science.gov (United States)

    Meng, Fei; Estruga, Marc; Forticaux, Audrey; Morin, Stephen A; Wu, Qiang; Hu, Zheng; Jin, Song

    2013-12-23

    Stacking faults are an important class of crystal defects commonly observed in nanostructures of close packed crystal structures. They can bridge the transition between hexagonal wurtzite (WZ) and cubic zinc blende (ZB) phases, with the most known example represented by the "nanowire (NW) twinning superlattice". Understanding the formation mechanisms of stacking faults is crucial to better control them and thus enhance the capability of tailoring physical properties of nanomaterials through defect engineering. Here we provide a different perspective to the formation of stacking faults associated with the screw dislocation-driven growth mechanism of nanomaterials. With the use of NWs of WZ aluminum nitride (AlN) grown by a high-temperature nitridation method as the model system, dislocation-driven growth was first confirmed by transmission electron microscopy (TEM). Meanwhile numerous stacking faults and associated partial dislocations were also observed and identified to be the Type I stacking faults and the Frank partial dislocations, respectively, using high-resolution TEM. In contrast, AlN NWs obtained by rapid quenching after growth displayed no stacking faults or partial dislocations; instead many of them had voids that were associated with the dislocation-driven growth. On the basis of these observations, we suggest a formation mechanism of stacking faults that originate from dislocation voids during the cooling process in the syntheses. Similar stacking fault features were also observed in other NWs with WZ structure, such as cadmium sulfide (CdS) and zinc oxide (ZnO).

  19. Effects of Cl+ and F+ implantation of oxidation-induced stacking faults in silicon

    NARCIS (Netherlands)

    Xu, J.Y.; Bronsveld, P.M.; Boom, G.; Hosson, J.Th.M. De

    1984-01-01

    Three implantation effects were investigated in floating-zone-grown silicon: (a) the effect of Cl+ implantation resulting in the shrinkage of oxidation-induced stacking faults; (b) the effect of F+ implantation giving rise to defaulting of the 1/3 [111] Frank dislocations into 1/2[110] perfect

  20. Crystal structure of stacking faults in InGaAs/InAlAs/InAs heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Trunkin, I. N.; Presniakov, M. Yu.; Vasiliev, A. L., E-mail: a.vasiliev56@gmail.com [National Research Centre “Kurchatov Institute” (Russian Federation)

    2017-03-15

    Stacking faults and dislocations in InGaAs/InAlAs/InAs heterostructures have been studied by electron microscopy. The use of different techniques of transmission electron microscopy (primarily, highresolution dark-field scanning transmission electron microscopy) has made it possible to determine the defect structure at the atomic level.

  1. Stacking faults in the Co7W6 isomorph of the µ phase

    NARCIS (Netherlands)

    Carvalho, P.A.; Hosson, J.Th.M. De

    2001-01-01

    This paper concentrates on an electron microscopy study of stacking faults on pyramidal planes, that are concurrent with the characteristic twins, in the Co7W6 isomorph of the µ phase. The faults are frequently found to inflect over 9° when crossing a twin domain.

  2. Strong carrier localization in stacking faults in semipolar (11-22) GaN

    Science.gov (United States)

    Okur, Serdal; Monavarian, Morteza; Das, Saikat; Izyumskaya, Natalia; Zhang, Fan; Avrutin, Vitaliy; Morkoç, Hadis; Özgür, Ümit

    2015-03-01

    The effects of stacking faults (SFs) on optical processes in epitaxially grown semipolar (1122) GaN on m-sapphire substrate have been investigated in detail using steady-state photoluminescence (PL) and time- and polarization-resolved PL. We demonstrate that the carrier recombination dynamics are substantially influenced due to strong carrier localization in the stacking faults. In addition to nonradiative recombination, carrier trapping/detrapping and carrier transfer between the stacking faults and donors are also found to be among the mechanisms affecting the recombination dynamics at different temperatures. PL decay times of both I1-type BSF and 3.31 eV SF (E-type BSF or prismatic stacking fault) do not show temperature dependence up to 80 K while 3.31 eV SF exhibits longer PL decay times (~3 ns) at low temperatures as compared to I1-type BSF (~1 ns), indicative of lower efficiency for radiative recombination. After 80 K, PL decay times decreased by power of ~-1 and ~-2 for 3.31 eV SF and I1-type BSF, respectively. It is obtained from radiative decay times with respect to temperature that the carrier localization becomes higher in I1-type BSF compared to 3.31 eV SF increasing the temperature. I1-type BSF also shows higher PL intensity, which is attributed to larger density, and therefore, larger contribution to recombination dynamics as compared to other type of stacking faults. Polarization-resolved PL measurements also revealed that the degree of polarization for the I1-type BSF (0.30) was twice that for the 3.31 eV SF.

  3. Stacking faults and phase changes in Mg-doped InGaN grown on Si

    International Nuclear Information System (INIS)

    Liliental-Weber, Zuzanna; Yu, Kin M.; Reichertz, Lothar A.; Ager, Joel W.; Walukiewicz, Wladek; Schaff, William J.; Hawkridge, Michael E.

    2009-01-01

    We report evidence for the role of Mg in the formation of basal stacking faults and a phase transition in In x Ga 1-x N layers doped with Mg grown by molecular beam epitaxy on Si(111) substrates with AlN buffer layers. Several samples with varying In content between x∝0.1 and x∝0.3 are examined by transmission electron microscopy and other techniques. High densities of basal stacking faults are observed in the central region of the InGaN layer away from the substrate or layer surface, but at varying depths within this region. Selected area diffraction patterns show that while the InGaN layer is initially in the wurtzite phase (and of good quality) AlN buffer layer, there is a change to the zinc blende phase in the upper part of the InGaN layer. SIMS measurements show that the Mg concentration drops from a maximum to a steady concentration coinciding with the presence of the basal stacking faults. There is little change in In or Ga concentrations in the same area. High-resolution electron microscopy from the area of the stacking faults confirms that the change to the cubic phase is abrupt across one such fault. These results indicate that Mg plays a role in the formation of stacking faults and the phase change observed in In x Ga 1-x N alloys. We also consider the role of In in the formation of these defects. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  4. Signature of dislocations and stacking faults of face-centred cubic nanocrystals in coherent X-ray diffraction patterns: a numerical study.

    Science.gov (United States)

    Dupraz, Maxime; Beutier, Guillaume; Rodney, David; Mordehai, Dan; Verdier, Marc

    2015-06-01

    Crystal defects induce strong distortions in diffraction patterns. A single defect alone can yield strong and fine features that are observed in high-resolution diffraction experiments such as coherent X-ray diffraction. The case of face-centred cubic nanocrystals is studied numerically and the signatures of typical defects close to Bragg positions are identified. Crystals of a few tens of nanometres are modelled with realistic atomic potentials and 'relaxed' after introduction of well defined defects such as pure screw or edge dislocations, or Frank or prismatic loops. Diffraction patterns calculated in the kinematic approximation reveal various signatures of the defects depending on the Miller indices. They are strongly modified by the dissociation of the dislocations. Selection rules on the Miller indices are provided, to observe the maximum effect of given crystal defects in the initial and relaxed configurations. The effect of several physical and geometrical parameters such as stacking fault energy, crystal shape and defect position are discussed. The method is illustrated on a complex structure resulting from the simulated nanoindentation of a gold nanocrystal.

  5. Evolution of stacking fault tetrahedral and work hardening effect in copper single crystals

    Science.gov (United States)

    Liu, Hai Tao; Zhu, Xiu Fu; Sun, Ya Zhou; Xie, Wen Kun

    2017-11-01

    Stacking fault tetrahedral (SFT), generated in machining of copper single crystal as one type of subsurface defects, has significant influence on the performance of workpiece. In this study, molecular dynamics (MD) simulation is used to investigate the evolution of stacking fault tetrahedral in nano-cutting of copper single crystal. The result shows that SFT is nucleated at the intersection of differently oriented stacking fault (SF) planes and SFT evolves from the preform only containing incomplete surfaces into a solid defect. The evolution of SFT contains several stress fluctuations until the complete formation. Nano-indentation simulation is then employed on the machined workpiece from nano-cutting, through which the interaction between SFT and later-formed dislocations in subsurface is studied. In the meanwhile, force-depth curves obtained from nano-indentation on pristine and machined workpieces are compared to analyze the mechanical properties. By simulation of nano-cutting and nano-indentation, it is verified that SFT is a reason of the work hardening effect.

  6. Heteroepitaxial growth of basal plane stacking fault free a-plane GaN

    Energy Technology Data Exchange (ETDEWEB)

    Wieneke, Matthias; Hempel, Thomas; Noltemeyer, Martin; Witte, Hartmut; Dadgar, Armin; Blaesing, Juergen; Christen, Juergen; Krost, Alois [Otto-von-Guericke Universitaet Magdeburg, FNW/IEP, Magdeburg (Germany)

    2010-07-01

    Growth of light emitting quantum-wells based on a-plane GaN is a possibility to reduce or even to avoid polarization correlated luminescence red shift and reduction of radiative recombination efficiency. But until now heteroepitaxially grown a-plane GaN films are characterized by a poor crystalline quality expressed by a high density of basal plane stacking faults (BSF) and partial dislocations. We present Si doped a-plane GaN films grown on r-plane sapphire substrates by metal organic vapor phase epitaxy using high temperature AlGaN nucleation layers. FE-SEM images revealed three dimensionally grown GaN crystallites sized up to tenth micrometer in the basal plane and a few tenth micrometers along the c-axes. Though, the full width at half maxima of the X-ray diffraction {omega}-scans of the in-plane GaN(1 anti 100) and GaN(0002) Bragg reflections exhibited a very high crystal quality. Furthermore, luminescence spectra were dominated by near band gap emission, while there was no separated peak of the basal plane stacking fault. In summary we present heteroepitaxially grown a-plane GaN without an evidence of basal plane stacking faults in X-ray diffraction measurements and luminescence spectra.

  7. Strain-Driven Stacking Faults in CdSe/CdS Core/Shell Nanorods.

    Science.gov (United States)

    Demortière, Arnaud; Leonard, Donovan N; Petkov, Valeri; Chapman, Karena; Chattopadhyay, Soma; She, Chunxing; Cullen, David A; Shibata, Tomohiro; Pelton, Matthew; Shevchenko, Elena V

    2018-04-19

    Colloidal semiconductor nanocrystals are commonly grown with a shell of a second semiconductor material to obtain desired physical properties, such as increased photoluminescence quantum yield. However, the growth of a lattice-mismatched shell results in strain within the nanocrystal, and this strain has the potential to produce crystalline defects. Here, we study CdSe/CdS core/shell nanorods as a model system to investigate the influence of core size and shape on the formation of stacking faults in the nanocrystal. Using a combination of high-angle annular dark-field scanning transmission electron microscopy and pair-distribution-function analysis of synchrotron X-ray scattering, we show that growth of the CdS shell on smaller, spherical CdSe cores results in relatively small strain and few stacking faults. By contrast, growth of the shell on larger, prolate spheroidal cores leads to significant strain in the CdS lattice, resulting in a high density of stacking faults.

  8. A complete absorption mechanism of stacking fault tetrahedron by screw dislocation in copper

    International Nuclear Information System (INIS)

    Fan, Haidong; Wang, Qingyuan

    2013-01-01

    It was frequently observed in experiments that stacking fault tetrahedron (SFT) can be completely absorbed by dislocation and generate defect-free channels in irradiated materials, but the mechanism is still open. In this paper, molecular dynamics (MD) was used to explore the dislocation mechanism of reaction between SFT and screw dislocation in copper. Our computational results reveal that, at high temperature, the SFT is completely absorbed by screw dislocation with the help of Lomer–Cottrell (LC) lock transforming into Lomer dislocation. This complete absorption mechanism is very helpful to understand the defect-free channels in irradiated materials

  9. CRYSTALLIZATION EXPERIMENTS ON AMORPHOUS MAGNESIUM SILICATE. II. EFFECT OF STACKING FAULTS ON INFRARED SPECTRA OF ENSTATITE

    International Nuclear Information System (INIS)

    Murata, K.; Chihara, H.; Koike, C.; Takakura, T.; Imai, Y.; Tsuchiyama, A.; Noguchi, T.

    2009-01-01

    We carried out experiments of low-temperature infrared spectroscopy and transmission electron microscopy of enstatite (MgSiO 3 ) synthesized by heating of amorphous magnesium silicate. There is a discrepancy between the infrared feature of enstatite obtained in this experiment and that of fine powdered single crystals. This reflects stacking disorder of enstatite. We show that circumstellar dust emission of enstatite is similar to the infrared feature measured in this experiment. This result strongly suggests that circumstellar enstatite has abundant stacking faults and is different from the single crystal.

  10. Participation of oxygen and carbon in formation of oxidation-induced stacking faults in monocrystalline silicon

    Directory of Open Access Journals (Sweden)

    Иван Федорович Червоный

    2015-11-01

    Full Text Available It is experimentally established, that density of oxidation-induced stacking faults (OISF in the boron doped monocrystalline silicon plates, that above, than it is more relation of oxygen atoms concentration to carbon atoms concentration in them.On research results of geometry of OISF rings in the different sections of single-crystal geometry of areas is reconstructed with their different closeness. At adjustment of the growing modes of single-crystals of silicon the increase of output of suitable product is observed

  11. Anisotropic formation and distribution of stacking faults in II-VI semiconductor nanorods.

    Science.gov (United States)

    Hughes, Steven M; Alivisatos, A Paul

    2013-01-09

    Nanocrystals of cadmium selenide exhibit a form of polytypism with stable forms in both the wurtzite and zinc blende crystal structures. As a result, wurtzite nanorods of cadmium selenide tend to form stacking faults of zinc blende along the c-axis. These faults were found to preferentially form during the growth of the (001) face, which accounts for 40% of the rod's total length. Since II-VI semiconductor nanorods lack inversion symmetry along the c-axis of the particle, the two ends of the nanorod may be identified by this anisotropic distribution of faults.

  12. Birnessite-type MnO2 nanosheets with layered structures under high pressure: elimination of crystalline stacking faults and oriented laminar assembly.

    Science.gov (United States)

    Sun, Yugang; Wang, Lin; Liu, Yuzi; Ren, Yang

    2015-01-21

    Squeezing out crystalline stacking faults: Birnessite-type δ-phase MnO2 microflowers containing interconnected ultrathin nanosheets are synthesized through a microwave-assisted hydrothermal process and exhibit a layered crystalline structure with significant stacking faults. Compressing these MnO2 nanosheets in a diamond anvil cell with high pressure up to tens of GPa effectively eliminates the crystalline stacking faults. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Stacking Faults and Polytypes for Layered Double Hydroxides: What Can We Learn from Simulated and Experimental X-ray Powder Diffraction Data?

    Science.gov (United States)

    Sławiński, Wojciech A; Sjåstad, Anja Olafsen; Fjellvåg, Helmer

    2016-12-19

    Layered double hydroxides (LDH) are a broad group of widely studied materials. The layered character of those materials and their high flexibility for accommodating different metals and anions make them technologically interesting. The general formula for the LDH compound is [M 1-x II M x III (OH) 2 ][A n- ] x/n ·mH 2 O, where M II is a divalent metal cation which can be substituted by M III trivalent cation, and A n- is a charge compensating anion located between positively charged layers. In this paper we present a comprehensive study on possible structural disorder in LDH. We show how X-ray powder diffraction (XRPD) can be used to reveal important features of the LDH crystal structure such as stacking faults, random interlayer shifts, anion-molecule orientation, crystal water content, distribution of interlayer distances, and also LDH slab thickness. All calculations were performed using the Discus package, which gives a better flexibility in defining stacking fault sequences, simulating and refining XRPD patterns, relative to DIFFaX, DIFFaX+, and FAULTS. Finally, we show how the modeling can be applied to two LDH samples: Ni 0.67 Cr 0.33 (OH) 2 (CO 3 ) 0.16 ·mH 2 O (3D structure) and Mg 0.67 Al 0.33 (OH) 2 (NO 3 ) 0.33 (2D layered structure).

  14. Use of porous silicon to minimize oxidation induced stacking fault defects in silicon

    International Nuclear Information System (INIS)

    Shieh, S.Y.; Evans, J.W.

    1992-01-01

    This paper presents methods for minimizing stacking fault defects, generated during oxidation of silicon, include damaging the back of the wafer or depositing poly-silicon on the back. In either case a highly defective structure is created and this is capable of gettering either self-interstitials or impurities which promote nucleation of stacking fault defects. A novel method of minimizing these defects is to form a patch of porous silicon on the back of the wafer by electrochemical etching. Annealing under inert gas prior to oxidation may then result in the necessary gettering. Experiments were carried out in which wafers were subjected to this treatment. Subsequent to oxidation, the wafers were etched to remove oxide and reveal defects. The regions of the wafer adjacent to the porous silicon patch were defect-free, whereas remote regions had defects. Deep level transient spectroscopy has been used to examine the gettering capability of porous silicon, and the paper discusses the mechanism by which the porous silicon getters

  15. Origin analysis of expanded stacking faults by applying forward current to 4H-SiC p-i-n diodes

    Science.gov (United States)

    Hayashi, Shohei; Naijo, Takanori; Yamashita, Tamotsu; Miyazato, Masaki; Ryo, Mina; Fujisawa, Hiroyuki; Miyajima, Masaaki; Senzaki, Junji; Kato, Tomohisa; Yonezawa, Yoshiyuki; Kojima, Kazutoshi; Okumura, Hajime

    2017-08-01

    Stacking faults expanded by the application of forward current to 4H-SiC p-i-n diodes were observed using a transmission electron microscope to investigate the expansion origin. It was experimentally confirmed that long-zonal-shaped stacking faults expanded from basal-plane dislocations converted into threading edge dislocations. In addition, stacking fault expansion clearly penetrated into the substrate to a greater depth than the dislocation conversion point. This downward expansion of stacking faults strongly depends on the degree of high-density minority carrier injection.

  16. Basal-plane stacking faults in non-polar GaN studied by off-axis electron holography

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Lewis Z-Y; Rao, D V Sridhara; Kappers, M J; Humphreys, C J [Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QZ (United Kingdom); Geiger, D, E-mail: ZL249@cam.ac.u [Triebenberg Laboratory, Institute for Structure Physics, Technische Universitaet Dresden, D-01062 Dresden (Germany)

    2010-02-01

    We have studied basal-plane stacking faults in a non-polar (11-20) GaN epilayer using high-resolution electron microscopy and off-axis electron holography. The microstructure of the basal-plane stacking faults (BSFs) has been determined to be I{sub 1} type from high-resolution TEM images. High-resolution holograms along the [11-20] zone axis were obtained by off-axis electron holography on a Cs-corrected TEM, providing {approx}2 A spatial resolution in the reconstructed amplitude and phase images. Phase fluctuations across the stacking faults were detected, suggesting the presence of a built-in electric field. The uncertainties in the experiments and their interpretation are discussed.

  17. Polarization of stacking fault related luminescence in GaN nanorods

    Directory of Open Access Journals (Sweden)

    G. Pozina

    2017-01-01

    Full Text Available Linear polarization properties of light emission are presented for GaN nanorods (NRs grown along [0001] direction on Si(111 substrates by direct-current magnetron sputter epitaxy. The near band gap photoluminescence (PL measured at low temperature for a single NR demonstrated an excitonic line at ∼3.48 eV and the stacking faults (SFs related transition at ∼3.43 eV. The SF related emission is linear polarized in direction perpendicular to the NR growth axis in contrast to a non-polarized excitonic PL. The results are explained in the frame of the model describing basal plane SFs as polymorphic heterostructure of type II, where anisotropy of chemical bonds at the interfaces between zinc blende and wurtzite GaN subjected to in-built electric field is responsible for linear polarization parallel to the interface planes.

  18. Dislocation-stacking fault tetrahedron interaction: what can we learn from atomic-scale modelling

    International Nuclear Information System (INIS)

    Osetsky, Yu.N.; Stoller, R.E.; Matsukawa, Y.

    2004-01-01

    The high number density of stacking fault tetrahedra (SFTs) observed in irradiated fcc metals suggests that they should contribute to radiation-induced hardening and, therefore, taken into account when estimating mechanical properties changes of irradiated materials. The central issue is describing the individual interaction between a moving dislocation and an SFT, which is characterized by a very fine size scale, ∼100 nm. This scale is amenable to both in situ TEM experiments and large-scale atomic modelling. In this paper we present results of an atomistic simulation of dislocation-SFT interactions using molecular dynamics (MD). The results are compared with observations from in situ deformation experiments. It is demonstrated that in some cases the simulations and experimental observations are quite similar, suggesting a reasonable interpretation of experimental observations

  19. Identification of stacking faults in silicon carbide by polarization-resolved second harmonic generation microscopy.

    Science.gov (United States)

    Hristu, Radu; Stanciu, Stefan G; Tranca, Denis E; Polychroniadis, Efstathios K; Stanciu, George A

    2017-07-07

    Although silicon carbide is a highly promising crystalline material for a wide range of electronic devices, extended and point defects which perturb the lattice periodicity hold deep implications with respect to device reliability. There is thus a great need for developing new methods that can detect silicon carbide defects which are detrimental to device functionality. Our experiment demonstrates that polarization-resolved second harmonic generation microscopy can extend the efficiency of the "optical signature" concept as an all-optical rapid and non-destructive set of investigation methods for the differentiation between hexagonal and cubic stacking faults in silicon carbide. This technique can be used for fast and in situ characterization and optimization of growth conditions for epilayers of silicon carbide and similar materials.

  20. In situ monitoring of stacking fault formation and its carrier lifetime mediation in p-type 4H-SiC

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Bin, E-mail: chenbinmse@gmail.com; Chen, Jun; Yao, Yuanzhao; Sekiguchi, Takashi [National Institute for Materials Science, Tsukuba, Ibaraki 305-0044 (Japan); Matsuhata, Hirofumi; Okumura, Hajime [National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8568 (Japan)

    2014-07-28

    Using the fine control of an electron beam (e-beam) in scanning electron microscopy with the capabilities of both electrical and optical imaging, the stacking fault (SF) formation together with its tuning of carrier lifetime was in situ monitored and investigated in p-type 4H-SiC homoepitaxial films. The SFs were formed through engineering basal plane dislocations with the energy supplied by the e-beam. The e-beam intensity required for the SF formation in the p-type films was ∼100 times higher than that in the n-type ones. The SFs reduced the minority-carrier lifetime in the p-type films, which was opposite to that observed in the n-type case. The reason for the peculiar SF behavior in the p-type 4H-SiC is discussed with the cathodoluminescence results.

  1. Local Conduction in MoxW1–xSe2: The Role of Stacking Faults, Defects, and Alloying

    Science.gov (United States)

    2018-01-01

    Here, we report on the surface conductivity of WSe2 and MoxW1–xSe2 (0 ≤ x ≤ 1) crystals investigated with conductive atomic force microscopy. We found that stacking faults, defects, and chemical heterogeneities form distinct two-dimensional and one-dimensional conduction paths on the transition metal dichalcogenide surface. In the case of WSe2, in addition to step edges, we find a significant amount of stacking faults (formed during the cleaving process) that strongly influence the surface conductivity. These regions are attributed to the alternation of the 2H and 3R polytypism. The stacking faults form regular 2D patterns by alternation of the underlying stacking order, with a periodicity that varies significantly between different regions and samples. In the case of MoxW1–xSe2, its conductivity has a localized nature, which depends on the underlying chemical composition and the Mo/W ratio. Segregation to W-rich and Mo-rich regions during the growth process leads to nonuniform conduction paths on the surface of the alloy. We found a gradual change of the conductivity moving from one region to the other, reminiscent of lateral band bending. Our results demonstrate the use of C-AFM as a nanoscopic tool to probe the electrical properties of largely inhomogeneous samples and show the complicated nature of the surface conductivity of TMDC alloys. PMID:29578328

  2. Local Conduction in Mo xW1- xSe2: The Role of Stacking Faults, Defects, and Alloying.

    Science.gov (United States)

    Bampoulis, Pantelis; Sotthewes, Kai; Siekman, Martin H; Zandvliet, Harold J W

    2018-04-18

    Here, we report on the surface conductivity of WSe 2 and Mo x W 1- x Se 2 (0 ≤ x ≤ 1) crystals investigated with conductive atomic force microscopy. We found that stacking faults, defects, and chemical heterogeneities form distinct two-dimensional and one-dimensional conduction paths on the transition metal dichalcogenide surface. In the case of WSe 2 , in addition to step edges, we find a significant amount of stacking faults (formed during the cleaving process) that strongly influence the surface conductivity. These regions are attributed to the alternation of the 2H and 3R polytypism. The stacking faults form regular 2D patterns by alternation of the underlying stacking order, with a periodicity that varies significantly between different regions and samples. In the case of Mo x W 1- x Se 2 , its conductivity has a localized nature, which depends on the underlying chemical composition and the Mo/W ratio. Segregation to W-rich and Mo-rich regions during the growth process leads to nonuniform conduction paths on the surface of the alloy. We found a gradual change of the conductivity moving from one region to the other, reminiscent of lateral band bending. Our results demonstrate the use of C-AFM as a nanoscopic tool to probe the electrical properties of largely inhomogeneous samples and show the complicated nature of the surface conductivity of TMDC alloys.

  3. Significance of grain boundaries and stacking faults on hydrogen storage properties of Mg2Ni intermetallics processed by high-pressure torsion

    International Nuclear Information System (INIS)

    Hongo, Toshifumi; Edalati, Kaveh; Arita, Makoto; Matsuda, Junko; Akiba, Etsuo; Horita, Zenji

    2015-01-01

    Mg 2 Ni intermetallics are processed using three different routes to produce three different microstructural features: annealing at high temperature for coarse grain formation, severe plastic deformation through high-pressure torsion (HPT) for nanograin formation, and HPT processing followed by annealing for the introduction of stacking faults. It is found that both grain boundaries and stacking faults are significantly effective to activate the Mg 2 Ni intermetallics for hydrogen storage at 423 K (150 °C). The hydrogenation kinetics is also considerably enhanced by the introduction of large fractions of grain boundaries and stacking faults while the hydrogenation thermodynamics remains unchanged. This study shows that, similar to grain boundaries and cracks, stacking faults can act as quick pathways for the transportation of hydrogen in the hydrogen storage materials

  4. Is there a relationship between the stacking fault character and the activated mode of plasticity of Fe-Mn-based austenitic steels?

    International Nuclear Information System (INIS)

    Idrissi, H.; Ryelandt, L.; Veron, M.; Schryvers, D.; Jacques, P.J.

    2009-01-01

    By changing the testing temperature, an austenitic Fe-Mn-Al-Si alloy presents either ε-martensite transformation or mechanical twinning during straining. In order to understand the nucleation and growth mechanisms involved in both phenomena, defects and particularly stacking faults, were characterized by transmission electron microscopy. It is observed that the character of the stacking faults also changes (from extrinsic to intrinsic) together with the temperature and the activated mode of plasticity.

  5. 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.

  6. Biogas - the calculable energy

    Science.gov (United States)

    Kith, Károly; Nagy, Orsolya; Balla, Zoltán; Tamás, András

    2015-04-01

    EU actions against climate change are rising energy prices, both have emphasized the use of renewable energy,increase investments and energy efficiency. A number of objectives formulated in the EC decree no. 29/2009 by 2020. This document is based on the share of renewable energies in energy consumption should be increased to 20% (EC, 2009). The EU average is 20% but the share of renewables vary from one member state to another. In Hungary in 2020, 14.65% renewable energy share is planned to be achieved. According to the latest Eurostat data, the share of renewable energy in energy consumption of the EU average was 14.1%, while in Hungary, this share was 9.6% in 2012. (EUROSTAT, 2014). The use of renewable energy plant level is influenced by several factors. The most important of these is the cost savings and efficiency gains. Hungarian investments in renewable energy production usually have high associated costs and the payback period is substantially more than five years, depending on the support rate. For example, the payback period is also influenced by the green electricity generated feed prices, which is one of the lowest in Hungary compared the Member States of the European Union. Consequently, it is important to increase the production of green energy. Nowadays, predictable biogas energy is an outstanding type of decentralized energy production. It follows directly that agricultural by-products can be used to produce energy and they also create jobs by the construction of a biogas plant. It is important to dispose of and destroy hazardous and noxious substances in energy production. It follows from this that the construction of biogas plants have a positive impact, in addition to green energy which is prepared to reduce the load on the environment. The production of biogas and green electricity is one of the most environment friendly forms of energy production. Biogas production also has other important ecological effects, such as the substitution of

  7. Enhanced photocatalytic activity over Cd{sub 0.5}Zn{sub 0.5}S with stacking fault structure combined with Cu{sup 2+} modified carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Gong, Beini; Lu, Yonghong [School of Environment and Energy, South China University of Technology, Guangzhou Higher Education Mega Centre, Guangzhou 510006 (China); The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, Guangzhou 510006 (China); Wu, Pingxiao, E-mail: pppxwu@scut.edu.cn [School of Environment and Energy, South China University of Technology, Guangzhou Higher Education Mega Centre, Guangzhou 510006 (China); The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, Guangzhou 510006 (China); Guangdong Provincial Engineering and Technology Research Centre for Environment Risk Prevention and Emergency Disposal, South China University of Technology, Guangzhou Higher Education Mega Centre, Guangzhou 510006 (China); Huang, Zhujian; Zhu, Yajie; Dang, Zhi [School of Environment and Energy, South China University of Technology, Guangzhou Higher Education Mega Centre, Guangzhou 510006 (China); The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, Guangzhou 510006 (China); Zhu, Nengwu [School of Environment and Energy, South China University of Technology, Guangzhou Higher Education Mega Centre, Guangzhou 510006 (China); The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, Guangzhou 510006 (China); Guangdong Provincial Engineering and Technology Research Centre for Environment Risk Prevention and Emergency Disposal, South China University of Technology, Guangzhou Higher Education Mega Centre, Guangzhou 510006 (China); Lu, Guining; Huang, Junyi [School of Environment and Energy, South China University of Technology, Guangzhou Higher Education Mega Centre, Guangzhou 510006 (China); The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, Guangzhou 510006 (China)

    2016-03-01

    Graphical abstract: - Highlights: • CdZnS with stacking faults was combined with Cu{sup 2+} modified carbon nanotubes. • Stacking faults and carbon nanotubes (Cu) synergized to promote charge separation. • The composite exhibited enhanced photocatalytic performance. - Abstract: For enhanced photocatalytic performance of visible light responsive CdZnS, a series of Cd{sub 0.5}Zn{sub 0.5}S solid solutions were fabricated by different methods. It was found that the semiconductor obtained through the precipitation-hydrothermal method (CZS-PH) exhibited the highest photocatalytic hydrogen production rate of 2154 μmol h{sup −1} g{sup −1}. The enhanced photocatalytic hydrogen production of CZS-PH was probably due to stacking fault formation as well as narrow bandgap, a large surface area and a small crystallite size. Based on this, carbon nanotubes modified with Cu{sup 2+} (CNTs (Cu)) were used as a cocatalyst for CZS-PH. The addition of CNTs (Cu) enhanced notably the absorption of the composites for visible light. The highest photocatalytic hydrogen production rate of the Cd{sub 0.5}Zn{sub 0.5}S-CNTs (Cu) composite was 2995 μmol h{sup −1} g{sup −1} with 1.0 wt.% of CNTs (Cu). The improvement of the photocatalytic activity by loading of CNTs (Cu) was not due to alteration of bandgap energy or surface area, and was probably attributed to suppression of the electron-hole recombination by the CNTs, with Cu{sup 2+} anchored in the interface optimizing the photogenerated electron transfer pathway between the semiconductor and CNTs. We report here the successful combination of homojunction and heterojunction in CdZnS semiconductor, which resulted in promotion of charge separation and enhanced photocatalytic activity.

  8. Characterization of double Shockley-type stacking faults formed in lightly doped 4H-SiC epitaxial films

    Science.gov (United States)

    Yamashita, T.; Hayashi, S.; Naijo, T.; Momose, K.; Osawa, H.; Senzaki, J.; Kojima, K.; Kato, T.; Okumura, H.

    2018-05-01

    Double Shockley-type stacking faults (2SSFs) formed in 4H-SiC epitaxial films with a dopant concentration of 1.0 × 1016 cm-3 were characterized using grazing incident X-ray topography and high-resolution scanning transmission electron microscopy. The origins of 2SSFs were investigated, and it was found that 2SSFs in the epitaxial layer originated from narrow SFs with a double Shockley structure in the substrate. Partial dislocations formed between 4H-type and 2SSF were also characterized. The shapes of 2SSFs are related with Burgers vectors and core types of the two Shockley partial dislocations.

  9. New method of experimental evaluation of stacking fault energy in d-transition metals

    International Nuclear Information System (INIS)

    Dekhtyar, A.I.; Kozyrsky, G.Ya.; Kononenko, V.A.

    1976-01-01

    The positron-electron annihilation method is the most useful to study the electron structure near the dislocation cores. It follows from the analysis of angular correlation curves for γ-quanta of d-transition metals that sp- and spd-electrons may be treated as two Fermi-gases It has been concluded that d-like electrons reveal the behavior of both the collectivized and localized type. The splitting width, ω, of edge dislocations in various d-metals has been determined. Interesting data have been obtained for Mo single crystals deformed under different conditions: cold working (tensile test at room temperature); warm working (rolling at 300 deg C); hot working (creep at 1360 deg C)

  10. Mechanical and structural behaviour of high stacking fault energy materials submitted to large hot deformation

    International Nuclear Information System (INIS)

    Montheillet, F.

    1981-01-01

    The dynamic recovery process is described and compared with dynamic recrystallization, particularly at very large strains obtained by torsion tests. The stress-strain curves are first examined and related to the evolution of the microstructure, consisting essentially of a continuous increase in the misorientation between neighbouring crystals. The relations between the flow stress and the size of crystals are then described. Finally, it is shown that the shear undergone during torsion induces the formation of a strong crystallographic texture [fr

  11. Flat-Top and Stacking-Fault-Free GaAs-Related Nanopillars Grown on Si Substrates

    Directory of Open Access Journals (Sweden)

    Kouta Tateno

    2012-01-01

    Full Text Available The VLS (vapor-liquid-solid method is one of the promising techniques for growing vertical III-V compound semiconductor nanowires on Si for application to optoelectronic circuits. Heterostructures grown in the axial direction by the VLS method and in the radial direction by the general layer-by-layer growth method make it possible to fabricate complicated and functional three-dimensional structures in a bottom-up manner. We can grow some vertical heterostructure nanopillars with flat tops on Si(111 substrates, and we have obtained core-multishell Ga(InP/GaAs/GaP nanowires with flat tops and their air-gap structures by using selective wet etching. Simulations indicate that a high- factor of over 2000 can be achieved for this air-gap structure. From the GaAs growth experiments, we found that zincblende GaAs without any stacking faults can be grown after the GaP nanowire growth. Pillars containing a quantum dot and without stacking faults can be grown by using this method. We can also obtain flat-top pillars without removing the Au catalysts when using small Au particles.

  12. Stacking faults and mechanisms strain-induced transformations of hcp metals (Ti, Mg) during mechanical activation in liquid hydrocarbons

    Science.gov (United States)

    Lubnin, A. N.; Dorofeev, G. A.; Nikonova, R. M.; Mukhgalin, V. V.; Lad'yanov, V. I.

    2017-11-01

    The evolution of the structure and substructure of metals Ti and Mg with hexagonal close-packed (hcp) lattice is studied during their mechanical activation in a planetary ball mill in liquid hydrocarbons (toluene, n-heptane) and with additions of carbon materials (graphite, fullerite, nanotubes) by X-ray diffraction, scanning electron microscopy, and chemical analysis. The temperature behavior and hydrogen-accumulating properties of mechanocomposites are studied. During mechanical activation of Ti and Mg, liquid hydrocarbons decay, metastable nanocrystalline titanium carbohydride Ti(C,H) x and magnesium hydride β-MgH2 are formed, respectively. The Ti(C,H) x and MgH2 formation mechanisms during mechanical activation are deformation ones and are associated with stacking faults accumulation, and the formation of face-centered cubic (fcc) packing of atoms. Metastable Ti(C,H)x decays at a temperature of 550°C, the partial reverse transformation fcc → hcp occurs. The crystalline defect accumulation (nanograin boundaries, stacking faults), hydrocarbon destruction, and mechanocomposite formation leads to the enhancement of subsequent magnesium hydrogenation in the Sieverts reactor.

  13. Morphology of single Shockley-type stacking faults generated by recombination enhanced dislocation glide in 4H-SiC

    Science.gov (United States)

    Matsuhata, Hirofumi; Sekiguchi, Takashi

    2018-04-01

    Morphology of single Shockley-type stacking faults (SFs) generated by recombination enhanced dislocation glide (REDG) in 4H-SiC are discussed and analysed. A complete set of the 12 different dissociated states of basal-plane dislocation loops is obtained using the crystallographic space group operations. From this set, six different double rhombic-shaped SFs are derived. These tables indicate the rules that connect shapes of SFs with the locations of partial dislocations having different core structures, the positions of slip planes in a unit cell, and the Burgers vectors of partial dislocations. We applied these tables for the analysis of SFs generated by the REDG effect reported in the past articles. Shapes, growing process of SFs and perfect dislocations for origins of SFs were well analysed systematically.

  14. Stacking fault density as engineering criterion for resistance to radiation swelling of alloys' FCC- and BCC-lattice

    International Nuclear Information System (INIS)

    Zheltov, Yu.V.; Ageev, V.S.; Kolesnikov, Yu.G.

    1990-01-01

    The experimental data on influence of Mn, Cr, Ni, P, B, Ce alloying in austenitic and simultaneously Nb, V, B alloying in ferritic steels and also heat treatment on stacking fault density (SFD) are represented. In all cases besides influence of Cr in austenitic steel the increase of SFD is shown. The decrease of radiation swelling of industrial steels at the increase of their SFD, measured by X-rays, was studied. The tendency of increase of relative radiation swelling change at SFD increase at relative fluence rise is verified. It is shown that SFD may be a perspective proximate characteristics of choice of radiation-resistant steel melts within one steel quality. 14 refs.; 4 figs. (author)

  15. Effect of a High Density of Stacking Faults on the Young's Modulus of GaAs Nanowires.

    Science.gov (United States)

    Chen, Yujie; Burgess, Tim; An, Xianghai; Mai, Yiu-Wing; Tan, H Hoe; Zou, Jin; Ringer, Simon P; Jagadish, Chennupati; Liao, Xiaozhou

    2016-03-09

    Stacking faults (SFs) are commonly observed crystalline defects in III-V semiconductor nanowires (NWs) that affect a variety of physical properties. Understanding the effect of SFs on NW mechanical properties is critical to NW applications in nanodevices. In this study, the Young's moduli of GaAs NWs with two distinct structures, defect-free single crystalline wurtzite (WZ) and highly defective wurtzite containing a high density of SFs (WZ-SF), are investigated using combined in situ compression transmission electron microscopy and finite element analysis. The Young's moduli of both WZ and WZ-SF GaAs NWs were found to increase with decreasing diameter due to the increasing volume fraction of the native oxide shell. The presence of a high density of SFs was further found to increase the Young's modulus by 13%. This stiffening effect of SFs is attributed to the change in the interatomic bonding configuration at the SFs.

  16. Breakdown of Shape Memory Effect in Bent Cu-Al-Ni Nanopillars: When Twin Boundaries Become Stacking Faults.

    Science.gov (United States)

    Liu, Lifeng; Ding, Xiangdong; Sun, Jun; Li, Suzhi; Salje, Ekhard K H

    2016-01-13

    Bent Cu-Al-Ni nanopillars (diameters 90-750 nm) show a shape memory effect, SME, for diameters D > 300 nm. The SME and the associated twinning are located in a small deformed section of the nanopillar. Thick nanopillars (D > 300 nm) transform to austenite under heating, including the deformed region. Thin nanopillars (D faults in the deformed region. No SME occurs and heating converts only the undeformed regions into austenite. The defect-rich, deformed region remains in the martensite phase even after prolonged heating in the stability field of austenite. A complex mixture of twins and stacking faults was found for diameters 130 nm < D < 300 nm. The size effect of the SME in Cu-Al-Ni nanopillars consists of an approximately linear reduction of the SME between 300 and 130 nm when the SME completely vanishes for smaller diameters.

  17. Influence of basal-plane dislocation structures on expansion of single Shockley-type stacking faults in forward-current degradation of 4H-SiC p-i-n diodes

    Science.gov (United States)

    Hayashi, Shohei; Yamashita, Tamotsu; Senzaki, Junji; Miyazato, Masaki; Ryo, Mina; Miyajima, Masaaki; Kato, Tomohisa; Yonezawa, Yoshiyuki; Kojima, Kazutoshi; Okumura, Hajime

    2018-04-01

    The origin of expanded single Shockley-type stacking faults in forward-current degradation of 4H-SiC p-i-n diodes was investigated by the stress-current test. At a stress-current density lower than 25 A cm-2, triangular stacking faults were formed from basal-plane dislocations in the epitaxial layer. At a stress-current density higher than 350 A cm-2, both triangular and long-zone-shaped stacking faults were formed from basal-plane dislocations that converted into threading edge dislocations near the interface between the epitaxial layer and the substrate. In addition, the conversion depth of basal-plane dislocations that expanded into the stacking fault was inside the substrate deeper than the interface. These results indicate that the conversion depth of basal-plane dislocations strongly affects the threshold stress-current density at which the expansion of stacking faults occurs.

  18. Mobilities and dislocation energies of planar faults in an ordered A 3 ...

    Indian Academy of Sciences (India)

    Present work describes the stability of possible planar faults of the A3B (D019) phase with an axial ratio less than the ideal. Mobilities and dislocation energies of various planar faults viz. antiphase boundaries (APBs), superlattice intrinsic stacking faults (SISFs) and complex stacking faults (CSFs) have been computed using ...

  19. Characterization of individual stacking faults in a wurtzite GaAs nanowire by nanobeam X-ray diffraction.

    Science.gov (United States)

    Davtyan, Arman; Lehmann, Sebastian; Kriegner, Dominik; Zamani, Reza R; Dick, Kimberly A; Bahrami, Danial; Al-Hassan, Ali; Leake, Steven J; Pietsch, Ullrich; Holý, Václav

    2017-09-01

    Coherent X-ray diffraction was used to measure the type, quantity and the relative distances between stacking faults along the growth direction of two individual wurtzite GaAs nanowires grown by metalorganic vapour epitaxy. The presented approach is based on the general property of the Patterson function, which is the autocorrelation of the electron density as well as the Fourier transformation of the diffracted intensity distribution of an object. Partial Patterson functions were extracted from the diffracted intensity measured along the [000\\bar{1}] direction in the vicinity of the wurtzite 00\\bar{1}\\bar{5} Bragg peak. The maxima of the Patterson function encode both the distances between the fault planes and the type of the fault planes with the sensitivity of a single atomic bilayer. The positions of the fault planes are deduced from the positions and shapes of the maxima of the Patterson function and they are in excellent agreement with the positions found with transmission electron microscopy of the same nanowire.

  20. Stacking faults in Zr(Fe, Cr)2 Laves structured secondary phase particle in Zircaloy-4 alloy.

    Science.gov (United States)

    Liu, Chengze; Li, Geping; Yuan, Fusen; Han, Fuzhou; Zhang, Yingdong; Gu, Hengfei

    2018-02-01

    Stacking faults (SFs) in secondary phase particles (SPPs), which generally crystallize in the Laves phase in Zircaloy-4 (Zr-4) alloy, have been frequently observed by researchers. However, few investigations on the nano-scale structure of SFs have been carried out. In the present study, an SF containing C14 structured SPP, which located at grain boundaries (GBs) in the α-Zr matrix, was chosen to be investigated, for its particular substructure as well as location, aiming to reveal the nature of the SFs in the SPPs in Zr-4 alloy. It was indicated that the SFs in the C14 structured SPP actually existed in the local C36 structured Laves phase, for their similarities in crystallography. The C14 → C36 phase transformation, which was driven by synchroshearing among the (0001) basal planes, was the formation mechanism of the SFs in the SPPs. By analyzing the strained regions near the SPP, a model for understanding the driving force of the synchroshear was proposed: the interaction between SPP and GB resulted in the Zener pinning effect, leading to the shearing parallel to the (0001) basal planes of the C14 structured SPP, and the synchroshear was therefore activated.

  1. New horizon for high performance Mg-based biomaterial with uniform degradation behavior: Formation of stacking faults.

    Science.gov (United States)

    Zhang, Jinghuai; Xu, Chi; Jing, Yongbin; Lv, Shuhui; Liu, Shujuan; Fang, Daqing; Zhuang, Jinpeng; Zhang, Milin; Wu, Ruizhi

    2015-09-09

    Designing the new microstructure is an effective way to accelerate the biomedical application of magnesium (Mg) alloys. In this study, a novel Mg-8Er-1Zn alloy with profuse nano-spaced basal plane stacking faults (SFs) was prepared by combined processes of direct-chill semi-continuous casting, heat-treatment and hot-extrusion. The formation of SFs made the alloy possess outstanding comprehensive performance as the biodegradable implant material. The ultimate tensile strength (UTS: 318 MPa), tensile yield strength (TYS: 207 MPa) and elongation (21%) of the alloy with SFs were superior to those of most reported degradable Mg-based alloys. This new alloy showed acceptable biotoxicity and degradation rate (0.34 mm/year), and the latter could be further slowed down through optimizing the microstructure. Most amazing of all, the uniquely uniform in vitro/vivo corrosion behavior was obtained due to the formation of SFs. Accordingly we proposed an original corrosion mechanism for the novel Mg alloy with SFs. The present study opens a new horizon for developing new Mg-based biomaterials with highly desirable performances.

  2. Size effects of nano-spaced basal stacking faults on the strength and deformation mechanisms of nanocrystalline pure hcp metals

    Science.gov (United States)

    Wang, Wen; Jiang, Ping; Yuan, Fuping; Wu, Xiaolei

    2018-05-01

    The size effects of nano-spaced basal stacking faults (SFs) on the tensile strength and deformation mechanisms of nanocrystalline pure cobalt and magnesium have been investigated by a series of large-scale 2D columnar and 3D molecular dynamics simulations. Unlike the strengthening effect of basal SFs on Mg alloys, the nano-spaced basal SFs are observed to have no strengthening effect on the nanocrystalline pure cobalt and magnesium from MD simulations. These observations could be attributed to the following two reasons: (i) Lots of new basal SFs are formed before (for cobalt) or simultaneously with (for magnesium) the other deformation mechanisms (i.e. the formation of twins and the edge dislocations) during the tensile deformation; (ii) In hcp alloys, the segregation of alloy elements and impurities at typical interfaces, such as SFs, can stablilise them for enhancing the interactions with dislocation and thus elevating the strength. Without such segregation in pure hcp metals, the edge dislocations can cut through the basal SFs although the interactions between the dislocations and the pre-existing SFs/newly formed SFs are observed. The nano-spaced basal SFs are also found to have no restriction effect on the formation of deformation twins.

  3. Expansion of Shockley stacking fault observed by scanning electron microscope and partial dislocation motion in 4H-SiC

    Science.gov (United States)

    Yamashita, Yoshifumi; Nakata, Ryu; Nishikawa, Takeshi; Hada, Masaki; Hayashi, Yasuhiko

    2018-04-01

    We studied the dynamics of the expansion of a Shockley-type stacking fault (SSF) with 30° Si(g) partial dislocations (PDs) using a scanning electron microscope. We observed SSFs as dark lines (DLs), which formed the contrast at the intersection between the surface and the SSF on the (0001) face inclined by 8° from the surface. We performed experiments at different electron-beam scanning speeds, observing magnifications, and irradiation areas. The results indicated that the elongation of a DL during one-frame scanning depended on the time for which the electron beam irradiated the PD segment in the frame of view. From these results, we derived a formula to express the velocity of the PD using the elongation rate of the corresponding DL during one-frame scanning. We also obtained the result that the elongation velocity of the DL was not influenced by changing the direction in which the electron beam irradiates the PD. From this result, we deduced that the geometrical kink motion of the PD was enhanced by diffusing carriers that were generated by the electron-beam irradiation.

  4. The use of pattern decomposition to study the combined X-ray diffraction effects of crystallite size and stacking faults in ex-oxalate zinc oxide

    International Nuclear Information System (INIS)

    Langford, J.I.; Boultif, A.; Auffredic, J.P.; Louer, D.

    1993-01-01

    The microstructure of ZnO powder, obtained from thermal decomposition of the oxalate and studied previously by electron microscopy and adsorption calorimetry, was investigated by means of X-ray powder diffraction pattern decomposition. A Williamson-Hall plot revealed that some lines were broadened solely due to the effects of crystallite size, whereas other breadths included a contribution due to stacking faults. Spherical and cylindrical models are used to describe the form of the crystallites and procedures are presented for separating 'size' effects from 'mistake' broadening. This leads to estimates of the mean dimensions of the crystallites and the stacking-fault probability. The analysis demonstrates that, with good-quality data for a large number of reflections, a considerable amount of detailed information can be obtained about microstructure. On the other hand, it reveals some of the limitations of current procedures for modelling diffraction line profiles. (orig.)

  5. Quantification of Honeycomb Number-Type Stacking Faults: Application to Na3Ni2BiO6 Cathodes for Na-Ion Batteries.

    Science.gov (United States)

    Liu, Jue; Yin, Liang; Wu, Lijun; Bai, Jianming; Bak, Seong-Min; Yu, Xiqian; Zhu, Yimei; Yang, Xiao-Qing; Khalifah, Peter G

    2016-09-06

    Ordered and disordered samples of honeycomb-lattice Na3Ni2BiO6 were investigated as cathodes for Na-ion batteries, and it was determined that the ordered sample exhibits better electrochemical performance, with a specific capacity of 104 mA h/g delivered at plateaus of 3.5 and 3.2 V (vs Na(+)/Na) with minimal capacity fade during extended cycling. Advanced imaging and diffraction investigations showed that the primary difference between the ordered and disordered samples is the amount of number-type stacking faults associated with the three possible centering choices for each honeycomb layer. A labeling scheme for assigning the number position of honeycomb layers is described, and it is shown that the translational shift vectors between layers provide the simplest method for classifying different repeat patterns. It is demonstrated that the number position of honeycomb layers can be directly determined in high-angle annular dark-field scanning transmission electron microscopy (STEM-HAADF) imaging studies. By the use of fault models derived from STEM studies, it is shown that both the sharp, symmetric subcell peaks and the broad, asymmetric superstructure peaks in powder diffraction patterns can be quantitatively modeled. About 20% of the layers in the ordered monoclinic sample are faulted in a nonrandom manner, while the disordered sample stacking is not fully random but instead contains about 4% monoclinic order. Furthermore, it is shown that the ordered sample has a series of higher-order superstructure peaks associated with 6-, 9-, 12-, and 15-layer periods whose existence is transiently driven by the presence of long-range strain that is an inherent consequence of the synthesis mechanism revealed through the present diffraction and imaging studies. This strain is closely associated with a monoclinic shear that can be directly calculated from cell lattice parameters and is strongly correlated with the degree of ordering in the samples. The present results are

  6. From generalized stacking fault energies to dislocation properties: Five-energy-point approach and solid solution effects in magnesium

    Czech Academy of Sciences Publication Activity Database

    Pei, Z.; Ma, D.; Friák, Martin; Svendsen, B.; Raabe, D.; Neugebauer, J.

    2015-01-01

    Roč. 92, č. 6 (2015), 064107-1-064107-11 ISSN 1098-0121 Institutional support: RVO:68081723 Keywords : metals * ab initio * Peierls–Nabarro model Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  7. Energy investigations on the mechanical properties of magnesium alloyed by X = C, B, N, O and vacancy

    KAUST Repository

    Wu, Xiaozhi; Liu, Lili; Wang, Rui; Gan, Liyong; Liu, Qing

    2013-01-01

    The generalized stacking fault (GSF) energies and surface energies of magnesium and its alloys with alloying atoms X = C, B, N, O and vacancy have been investigated using the first-principles methods. It is found that the predominant reducing

  8. Calculating zeros: Non-equilibrium free energy calculations

    International Nuclear Information System (INIS)

    Oostenbrink, Chris; Gunsteren, Wilfred F. van

    2006-01-01

    Free energy calculations on three model processes with theoretically known free energy changes have been performed using short simulation times. A comparison between equilibrium (thermodynamic integration) and non-equilibrium (fast growth) methods has been made in order to assess the accuracy and precision of these methods. The three processes have been chosen to represent processes often observed in biomolecular free energy calculations. They involve a redistribution of charges, the creation and annihilation of neutral particles and conformational changes. At very short overall simulation times, the thermodynamic integration approach using discrete steps is most accurate. More importantly, reasonable accuracy can be obtained using this method which seems independent of the overall simulation time. In cases where slow conformational changes play a role, fast growth simulations might have an advantage over discrete thermodynamic integration where sufficient sampling needs to be obtained at every λ-point, but only if the initial conformations do properly represent an equilibrium ensemble. From these three test cases practical lessons can be learned that will be applicable to biomolecular free energy calculations

  9. First-principles calculation of the elastic constants, the electronic density of states and the ductility mechanism of the intermetallic compounds: YAg, YCu and YRh

    Energy Technology Data Exchange (ETDEWEB)

    Wu Yurong [College of Electromechanical Engineering, Hunan University of Science and Technology, Xiantang 411201 (China); Hu Wangyu [Department of Applied Physics, Hunan University, Changsha 410082 (China)], E-mail: wangyuhu2001cn@yahoo.com.cn; Han Shaochang [Department of Applied Physics, Hunan University, Changsha 410082 (China)

    2008-10-01

    First-principles calculations have been used to study the elastic and electronic properties of ductility rare-earth alloy YM (M=Ag, Cu, Rh) systems. The ductility mechanism for these alloys is studied from microscopic aspect, via electronic density of states (DOS). The Fermi energy lies near a local minimum, and the hybridization is stronger than that of the common NiAl alloy, demonstrating that the ductility of these alloys is much better than that of NiAl alloy. Elastic modulus, namely, shear modulus C'=(C{sub 11}-C{sub 12})/2, bulk modulus B and C{sub 44} are calculated by volume-conserving orthorhombic, hydrostatic pressure and tri-axial shear strain, respectively. Moreover, lattice parameters, antiphase boundary (APB) energies and unstable stacking fault energies of these alloys are also studied. The APB energies are greater than the unstable stacking fault energies for these alloy systems, and this is a characteristic of the ductility rare-earth alloy. The APB energies of YRh are the highest ones in these three YM alloys, which make dislocation dissociation difficult. The DOS and APB energy results show that the ductility of YRh may be worst in these three YM systems.

  10. First-principles calculation of the elastic constants, the electronic density of states and the ductility mechanism of the intermetallic compounds: YAg, YCu and YRh

    International Nuclear Information System (INIS)

    Wu Yurong; Hu Wangyu; Han Shaochang

    2008-01-01

    First-principles calculations have been used to study the elastic and electronic properties of ductility rare-earth alloy YM (M=Ag, Cu, Rh) systems. The ductility mechanism for these alloys is studied from microscopic aspect, via electronic density of states (DOS). The Fermi energy lies near a local minimum, and the hybridization is stronger than that of the common NiAl alloy, demonstrating that the ductility of these alloys is much better than that of NiAl alloy. Elastic modulus, namely, shear modulus C'=(C 11 -C 12 )/2, bulk modulus B and C 44 are calculated by volume-conserving orthorhombic, hydrostatic pressure and tri-axial shear strain, respectively. Moreover, lattice parameters, antiphase boundary (APB) energies and unstable stacking fault energies of these alloys are also studied. The APB energies are greater than the unstable stacking fault energies for these alloy systems, and this is a characteristic of the ductility rare-earth alloy. The APB energies of YRh are the highest ones in these three YM alloys, which make dislocation dissociation difficult. The DOS and APB energy results show that the ductility of YRh may be worst in these three YM systems

  11. Generalized planar fault energies and twinning in Cu-Al alloys

    Science.gov (United States)

    Kibey, S.; Liu, J. B.; Johnson, D. D.; Sehitoglu, H.

    2006-11-01

    We report ab initio density functional theory calculations of generalized planar fault energies of fcc Cu -xAl (x =0, 5.0, and 8.3at.%) alloys. We investigate the effects of substitutional solute Al on the unstable intrinsic γus and twin γut stacking fault energies (SFEs). Our results reveal an increased tendency of Cu-Al to deform preferentially by twinning with increasing Al content, consistent with experiment. We attribute this mechanical behavior to appreciable lowering of the twinning barrier γut, along with the stable intrinsic and twin SFEs.

  12. 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

  13. Wurtzite/zinc-blende electronic-band alignment in basal-plane stacking faults in semi-polar GaN

    Science.gov (United States)

    Monavarian, Morteza; Hafiz, Shopan; Izyumskaya, Natalia; Das, Saikat; Özgür, Ümit; Morkoç, Hadis; Avrutin, Vitaliy

    2016-02-01

    Heteroepitaxial semipolar and nonpolar GaN layers often suffer from high densities of extended defects including basal plane stacking faults (BSFs). BSFs which are considered as inclusions of cubic zinc-blende phase in wurtzite matrix act as quantum wells strongly affecting device performance. Band alignment in BSFs has been discussed as type of band alignment at the wurtzite/zinc blende interface governs the response in differential transmission; fast decay after the pulse followed by slow recovery due to spatial splitting of electrons and heavy holes for type- II band alignment in contrast to decay with no recovery in case of type I band alignment. Based on the results, band alignment is demonstrated to be of type II in zinc-blende segments in wurtzite matrix as in BSFs.

  14. Formation of stacking faults and misfit dislocations during Zn diffusion-enhanced intermixing of a GaInAsP/InP heterostructure

    International Nuclear Information System (INIS)

    Park, H.H.; Nam, E.S.; Lee, Y.T.; Lee, E.H.; Lee, J.Y.; Kwon, O.

    1991-01-01

    In this paper the microstructural degradation of a lattice-matched Ga 0.28 In 0.72 As 0.61 P 0.39 /InP heterointerface during atomic intermixing induced by Zn diffusion are investigated using high-resolution transmission electron microscopy and Auger electron spectroscopy. The localized interfacial stress caused by intermixing appears to create stacking faults in the Ga-mixed Inp substrate, and dislocation tangles in the In-mixed GaInAsP layer. The results are attributed to the contrasted effect of tensile and compressive stresses upon the nucleation of partial dislocations from both sides of the intermixed interface. A qualitative model is proposed for the homogeneous nucleation of misfit dislocations from the locally stressed interface

  15. I2 basal stacking fault as a degradation mechanism in reverse gate-biased AlGaN/GaN HEMTs

    Science.gov (United States)

    Lang, A. C.; Hart, J. L.; Wen, J. G.; Miller, D. J.; Meyer, D. J.; Taheri, M. L.

    2016-09-01

    Here, we present the observation of a bias-induced, degradation-enhancing defect process in plasma-assisted molecular beam epitaxy grown reverse gate-biased AlGaN/GaN high electron mobility transistors (HEMTs), which is compatible with the current theoretical framework of HEMT degradation. Specifically, we utilize both conventional transmission electron microscopy and aberration-corrected transmission electron microscopy to analyze microstructural changes in not only high strained regions in degraded AlGaN/GaN HEMTs but also the extended gate-drain access region. We find a complex defect structure containing an I2 basal stacking fault and offer a potential mechanism for device degradation based on this defect structure. This work supports the reality of multiple failure mechanisms during device operation and identifies a defect potentially involved with device degradation.

  16. 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.

  17. Stacking faults of {gamma}{prime}{prime} phase precipitated in a Ni-15Cr-8Fe-6Nb alloy; Ni-15Cr-8Fe-6Nb gokin ni sekishutsusuru {gamma}{prime}{prime} sonai no sekiso kekkan

    Energy Technology Data Exchange (ETDEWEB)

    Kusabiraki, K; Ikeuchi, S [Toyama University, Toyama (Japan). Faculty of Engineering

    1995-09-01

    The stacking faults of a metastable {gamma}{prime}{prime} phase precipitated in a nickel-base superalloy, a modified NCF 3 type alloy (X-750M) were investigated by transmission electron microscopy and X-ray diffraction method. The {gamma}{prime}{prime} precipitates are circular shaped plates at the early stage of aging and they become elliptic or irregular shaped plates at the latter stage of aging up to 1033K. Contrast which suggests the existence of stacking faults on {l_brace}112{r_brace}{sub {gamma}{prime}{prime}} planes can be seen in many of large {gamma}{prime}{prime} precipitates extracted from the specimens aged at 1033K. It is clear that the values of {gamma}{prime}{prime}/{gamma} lattice mismatch increase with increasing the aging time from the measurement of lattice constants of the {gamma} and the {gamma}{prime}{prime} phase. The formation of stacking faults on {l_brace}112{r_brace}{sub {gamma}{prime}{prime}} in the large {gamma}{prime}{prime} precipitates is due to the movement of an a/6 [111] partial dislocation introduced by {gamma}{prime}{prime} /{gamma} coherency strain. Since a part of stacking sequence has a similar crystal structure to that of a stable {delta} phase precipitates in {gamma} phase, the formation of stacking faults in the {gamma}{prime}{prime} precipitates is considered to be favorable for the stabilization of them. 14 refs., 10 figs., 1 tab.

  18. 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.

  19. 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

  20. 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.

  1. 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

  2. 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

  3. Quantitative analysis of CTEM images of small dislocation loops in Al and stacking fault tetrahedra in Cu generated by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Schaeublin, R.; Almazouzi, A.; Dai, Y.; Osetsky, Yu.N.; Victoria, M.

    2000-01-01

    The visibility of conventional transmission electron microscopy (CTEM) images of small crystalline defects generated by molecular dynamics (MD) simulation is investigated. Faulted interstitial dislocation loops in Al smaller than 2 nm in diameter and stacking fault tetrahedra (SFT) in Cu smaller than 4 nm in side are assessed. A recent approach allowing to simulate the CTEM images of computer generated samples described by their atomic positions is applied to obtain bright field and weak beam images. For the dislocation loop-like cluster it appears that the simulated image is comparable to experimental images. The contrast of the g(3.1g) near weak beam image decreases with decreasing size of the cluster but is still 20% of the background intensity for a 2 interstitial cluster. This indicates a visibility at the limit of the experimental background noise. In addition, the cluster image size, which is here always larger than the real size, saturates at about 1 nm when the cluster real size decreases below 1 nm, which corresponds to a cluster of 8 interstitials. For the SFT in Cu the g(6.1g) weak beam image is comparable to experimental images. It appears that the image size is larger than the real size by 20%. A large loss of the contrast features that allows to identify an SFT is observed on the image of the smallest SFT (21 vacancies)

  4. First calculation of the deuteron binding energy

    International Nuclear Information System (INIS)

    Schaegger, B.

    2012-01-01

    No universal constant characterizing the nuclear force has yet been found as for gravity and electromagnetism. The neutron is globally neutral with a zero net charge. The charges contained in a neutron may be separated by the electric field of a nearby proton and therefore being attracted by electrostatic induction in the same way as a rubbed plastic pen attracts small pieces of paper. There is also a magnetic force that may repel the nucleons like magnets in the proper relative orientation. In the deuteron, the heavy hydrogen nucleus, the induced electrostatic attraction is equilibrated by the magnetic repulsion between the opposite and colinear moments of the nucleons. Equilibrium is calculated by minimizing the electromagnetic interaction potential, giving a binding energy of 1.6 MeV, not much lower than the experimental value, 2.2 MeV. No fitting parameter is used: it is a true ab initio calculation

  5. 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)

  6. Microscopic calculations of λ single particle energies

    International Nuclear Information System (INIS)

    Usmani, Q. N.

    1998-01-01

    Λ binding energy data for total baryon number A ≤ 208 and for Λ angular momenta ell Λ ≤ 3 are analyzed in terms of phenomenological (but generally consistent with meson-exchange) ΛN and ΛNN potentials. The Fermi-Hypernetted-Chain technique is used to calculate the expectation values for the Λ binding to nuclear matter. Accurate effective ΛN and ΛNN potentials are obtained which are folded with the core nucleus nucleon densities to calculate the Λ single particle potential U Λ (r). We use a dispersive ΛNN potential but also include an explicit ρ dependence to allow for reduced repulsion in the surface, and the best fits have a large ρ dependence giving consistency with the variational Monte Carlo calculations for Λ 5 He. The exchange fraction of the ΛN space-exchange potential is found to be 0.2-0.3 corresponding to m Λ * ≅ (0.74-0.82)m Λ . Charge symmetry breaking is found to be significant for heavy hypernuclei with a large neutron excess, with a strength consistent with that obtained from the A = 4 hypernuclei

  7. 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.

  8. 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

  9. Danish Sector Guide for Calculation of the Actual Energy Consumption

    DEFF Research Database (Denmark)

    Mortensen, Lone Hedegaard

    2016-01-01

    , the innovation network for sustainable construction, InnoBYG started work on a Danish sector guide for the calculation of actual energy consumption in relation to upgrading of buildings. The focus was to make a common guide for energy calculations that can be used by consultants performing calculations...... consumption compared with the estimated energy demand by calculation. The paper concludes that the result of an energy calculation should not be given as a single figure but rather as a spread between the best and worst case for the assumed conditions. Finally, a brief update on current actions is given...... related to the sector guide for calculation of actual energy consumption. Keywords – Energy calculations, actual energy consumption, energy perfomance...

  10. Low-energy calculations for nuclear photodisintegration

    Directory of Open Access Journals (Sweden)

    Deflorian S.

    2016-01-01

    Full Text Available In the Standard Solar Model a central role in the nucleosynthesis is played by reactions of the kind XZ1A11+XZ2A22→YZ1+Z2A1+A2+γ${}_{{Z_1}}^{{A_1}}{X_1} + {}_{{Z_2}}^{{A_2}}{X_2} \\to {}_{{Z_1} + {Z_2}}^{{A_1} + {A_2}}Y + \\gamma $, which enter the proton-proton chains. These reactions can also be studied through the inverse photodisintegration reaction. One option is to use the Lorentz Integral Transform approach, which transforms the continuum problem into a bound state-like one. A way to check the reliability of such methods is a direct calculation, for example using the Kohn Variational Principle to obtain the scattering wave function and then directly calculate the response function of the reaction.

  11. 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

  12. Calculation of transportation energy for biomass collection

    Energy Technology Data Exchange (ETDEWEB)

    Kanai, G.; Takekura, K.; Kato, H.; Kobayashi, Y.; Yakushido, K. [National Agricultural Research Center, Tsukuba, Ibaraki (Japan)

    2010-07-01

    This paper reported on a study at a rice straw facility in Japan that produces bioethanol. Simulation modeling and calculations methods were used to examine the characteristics of field-to-facility transportation. Fuel consumption was found to be influenced by the conversion rate from straw to ethanol, the quantity of straw collected, and the ratio of the field area to that around the facility. Standard conditions were assumed based on reported data and actual observations for 15 ML/yr ethanol production, 0.3 kL output of ethanol from 1 t dry straw, 53.6 day/yr working days, 2.7 t truck load capacity, and 0.128 as the ratio of field to the area around the facility. According to calculations, a quantity of 50 kt dry straw requires 2.78 L of fuel to transport 1 t of dry straw, 109.5 trucks, and a 19.1 km collection area radius. The fuel consumption for transportation was found to be proportional to the quantity of straw to the 0.5 power, but inversely proportional to the ratio of field to the 0.5 power. The rate of increase in the number of trucks needed to collect straw increases with the decrease in the ratio of the field to area surface around the facility.

  13. 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)

  14. Calculations of intersection cross-slip activation energies in fcc metals using nudged elastic band method

    International Nuclear Information System (INIS)

    Rao, S.I.; Dimiduk, D.M.; Parthasarathy, T.A.; El-Awady, J.; Woodward, C.; Uchic, M.D.

    2011-01-01

    The nudged elastic band (NEB) method is used to evaluate activation energies for dislocation intersection cross-slip in face-centered cubic (fcc) nickel and copper, to extend our prior work which used an approximate method. In this work we also extend the study by including Hirth locks (HL) in addition to Lomer-Cottrell locks and glide locks (GL). Using atomistic (molecular statics) simulations with embedded atom potentials we evaluated the activation barrier for a dislocation to transform from fully residing on the glide plane to fully residing on the cross-slip plane when intersecting a 120 o forest dislocation in both Ni and Cu. The initial separation between the screw and the intersecting dislocation on the (1 1 1) glide plane is varied to find a minimum in the activation energy. The NEB method gives energies that are ∼10% lower than those reported in our prior work. It is estimated that the activation energies for cross-slip from the fully glide plane state to the partially cross-slipped state at the 120 o intersection forming GL in Ni and Cu are ∼0.47 and ∼0.65 eV, respectively, and from the fully cross-slip plane state to the partially cross-slipped state forming LC are ∼0.68 and ∼0.67 eV. The activation energies for cross-slip from the fully glide plane state to the partially cross-slipped state at the 120 o intersection forming HL in Ni and Cu are estimated to be ∼0.09 and ∼0.31 eV, respectively. These values are a factor of 3-20 lower than the activation energy for bulk cross-slip in Ni and, a factor of 2-6 lower than the activation energy for cross-slip in Cu estimated by Friedel-Escaig analysis. These results suggest that cross-slip should nucleate preferentially at selected screw dislocation intersections in fcc materials and the activation energies for such mechanisms are also a function of stacking fault energy.

  15. Entropy and energy quantization: Planck thermodynamic calculation

    International Nuclear Information System (INIS)

    Mota e Albuquerque, Ivone Freire da.

    1988-01-01

    This dissertation analyses the origins and development of the concept of entropy and its meaning of the second Law of thermodynamics, as well as the thermodynamics derivation of the energy quantization. The probabilistic interpretation of that law and its implication in physics theory are evidenciated. Based on Clausius work (which follows Carnot's work), we analyse and expose in a original way the entropy concept. Research upon Boltzmann's work and his probabilistic interpretation of the second Law of thermodynamics is made. The discuss between the atomistic and the energeticist points of view, which were actual at that time are also commented. (author). 38 refs., 3 figs

  16. 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.

  17. Simple Levelized Cost of Energy (LCOE) Calculator Documentation | Energy

    Science.gov (United States)

    ;M, performance and fuel costs. Note that this doesn't include financing issues, discount issues ). This means that the LCOE is the minimum price at which energy must be sold for an energy project to the balance between debt-financing and equity-financing, and an assessment of the financial risk

  18. 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

  19. 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....

  20. 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.

  1. Perturbation method for calculating impurity binding energy in an ...

    Indian Academy of Sciences (India)

    Nilanjan Sil

    2017-12-18

    Dec 18, 2017 ... Abstract. In the present paper, we have studied the binding energy of the shallow donor hydrogenic impurity, which is confined in an inhomogeneous cylindrical quantum dot (CQD) of GaAs-AlxGa1−xAs. Perturbation method is used to calculate the binding energy within the framework of effective mass ...

  2. 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)

  3. 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...

  4. 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.

  5. Calculation of CO2 emissions from the italian energy system

    International Nuclear Information System (INIS)

    Contaldi, M.; La Motta, S.

    2001-01-01

    The calculation of CO2 emissions from the Italian energy system is the object of this work. The inventory method used is the Reference Approach from the Intergovernmental Panel for Climate Change (IPCC, 1996 revised Guidelines for National Greenhouse Gas Inventories) and the energy consumption data are taken from the Italian Energy Balance edited by the Ministry of Industry. The years analysed are those from 1990 to 2000 [it

  6. Calculation of the surface free energy of fcc copper nanoparticles

    International Nuclear Information System (INIS)

    Jia Ming; Lai Yanqing; Tian Zhongliang; Liu Yexiang

    2009-01-01

    Using molecular dynamics simulations with the modified analytic embedded-atom method we calculate the Gibbs free energy and surface free energy for fcc Cu bulk, and further obtain the Gibbs free energy of nanoparticles. Based on the Gibbs free energy of nanoparticles, we have investigated the heat capacity of copper nanoparticles. Calculation results indicate that the Gibbs free energy and the heat capacity of nanoparticles can be divided into two parts: bulk quantity and surface quantity. The molar heat capacity of the bulk sample is lower compared with the molar heat capacity of nanoparticles, and this difference increases with the decrease in the particle size. It is also observed that the size effect on the thermodynamic properties of Cu nanoparticles is not really significant until the particle is less than about 20 nm. It is the surface atoms that decide the size effect on the thermodynamic properties of nanoparticles

  7. 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

  8. 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)

  9. 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)

  10. 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)

  11. A new approach to the electron self energy calculation

    International Nuclear Information System (INIS)

    Persson, H.; Lindgren, I.; Salomonson, S.

    1993-01-01

    We present a new practical way to calculate the first order self energy in any model potential (local or non-local). The main idea is to introduce a new straightforward way of renormalization to avoid the usual potential expansion implying a large number of diagrams in higher order QED effects. The renormalization procedure is based on defining the divergent mass term in coordinate space and decomposing it into a divergent sum over finite partial wave contributions. The unrenormalized bound self energy is equally decomposed into a partial wave (l) sum. For each partial wave the difference is taken and the sum becomes convergent. The comparably rapid asymptotic behaviour of the method is l -3 . The method is applied to lithium-like uranium, and the self energy in a Coulomb field, the finite nucleus effect and the screened self energy is calculated to an accuracy of at least one tenth of an eV. (orig.)

  12. Shielding calculation for treatment rooms of high energy linear accelerator

    International Nuclear Information System (INIS)

    Elleithy, M.A.

    2006-01-01

    A review of German Institute of Standardization (DIN) scheme of the shielding calculation and the essential data required has been done for X-rays and electron beam in the energy range from 1 MeV to 50 MeV. Shielding calculation was done for primary and secondary radiations generated during X-ray operation of Linac. In addition, shielding was done against X-rays generated (Bremsstrahlung) by useful electron beams. The calculations also covered the neutrons generated from the interactions of useful X-rays (at energies above 8 MeV) with the surrounding. The present application involved the computation of shielding against the double scattered components of X-rays and neutrons in the maze area and the thickness of the paraffin wax of the room door. A new developed computer program was designed to assist shielding thickness calculations for a new Linac installation or in replacing an existing machine. The program used a combination of published tables and figures in computing the shielding thickness at different locations for all possible radiation situations. The DIN published data of 40 MeV accelerator room was compared with the program calculations. It was found that there is good agreement between both calculations. The developed program improved the accuracy and speed of calculation

  13. Model calculation for energy loss in ion-surface collisions

    International Nuclear Information System (INIS)

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

    2003-01-01

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

  14. Peptide Free Energy Landscapes Calibrated by Molecular Orbital Calculations

    OpenAIRE

    Ono, S.; Kuroda, M.; Higo, J.; Kamiya, N.; Nakajima, N.; Nakamura, H.

    2002-01-01

    Free energy landscapes of peptide conformations werecalibrated by ab initiomolecular orbital calculations, after enhancedconformational sampling using the multicanonical molecular dynamicssimulations. Three different potentials of mean force for an isolateddipeptide were individually obtained using the conventional force fields,AMBER parm94, AMBER parm96, and CHARMm22. Each potential ofmean force was calibrated based on the umbrella sampling algorithm fromthe adiabatic energy map that was cal...

  15. On calculations of the ground state energy in quantum mechanics

    International Nuclear Information System (INIS)

    Efimov, G.V.

    1991-02-01

    In nonrelativistic quantum mechanics the Wick-ordering method called the oscillator representation suggested to calculate the ground-state energy for a wide class of potentials allowing the existence of a bound state. The following examples are considered: the orbital excitations of the ground-state in the Coulomb plus linear potential, the Schroedinger equation with a ''relativistic'' kinetic energy √p 2 +m 2 , the Coulomb three-body problem. (author). 22 refs, 2 tabs

  16. Calculated energy response of lithium fluoride finger-tip dosimeters

    International Nuclear Information System (INIS)

    Johns, T.F.

    1965-07-01

    Calculations have been made of the energy response of the lithium fluoride thermoluminescent dosimeters being used at A.E.E. Winfrith for the measurement of radiation doses to the finger-tips of people handling radio-active materials. It is shown that the energy response is likely to be materially affected if the sachet in which the powder is held contains elements with atomic numbers much higher than 9 (e.g. if the sachet is made from polyvinyl chloride). (author)

  17. Energy investigations on the mechanical properties of magnesium alloyed by X = C, B, N, O and vacancy

    KAUST Repository

    Wu, Xiaozhi

    2013-10-25

    The generalized stacking fault (GSF) energies and surface energies of magnesium and its alloys with alloying atoms X = C, B, N, O and vacancy have been investigated using the first-principles methods. It is found that the predominant reducing effects of the alloying atoms and vacancy on the stacking fault energy are resulted from the position of them in the 1st layer near the slip plane. The stacking fault energies are nearly the same as the pure magnesium while the alloying atoms and vacancy are placed in the 2nd, 3rd, 4th, 5th and 6th layers. It has been shown that O strongly reduces the GSF energy of Mg. The alloying atoms C, B and N increase the surface energy, but O and vacancy reduce the surface energy of Mg. The ductilities of Mg and Mg alloys have been discussed based on the Rice criterion by using the ratio between surface energy and unstable stacking fault energy. © 2013 Higher Education Press and Springer-Verlag Berlin Heidelberg.

  18. 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

  19. Computer calculations of activation energy for pyrolysis from thermogravimetric curves

    International Nuclear Information System (INIS)

    Hussain, R.

    1994-01-01

    A BASIC programme to determine energy of activation for the degradation of polymers has been described. The calculations are based on the results of thermogravimetric curves. This method is applicable for those polymers which produce volatile products upon thermal degradation. (author)

  20. Efficient free energy calculations for compounds with multiple stable conformations separated by high energy barriers

    NARCIS (Netherlands)

    Hritz, J.; Oostenbrink, C.

    2009-01-01

    Compounds with high intramolecular energy barriers represent challenging targets for free energy calculations because of the difficulty to obtain sufficient conformational sampling. Existing approaches are therefore computationally very demanding, thus preventing practical applications for such

  1. 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

  2. User guide – COE Calculation Tool for Wave Energy Converters

    DEFF Research Database (Denmark)

    Chozas, Julia Fernandez; Kofoed, Jens Peter; Jensen, Niels Ejner Helstrup

    Aalborg University together with Energinet.dk and Julia F. Chozas Consulting Engineer, have released a freely available online spreadsheet to evaluate the Levelised Cost of Energy (LCOE) for wave energy projects. The open-access tool calculates the LCOE based on the power production of a Wave...... Energy Converter (WEC) at a particular location. Production data may derive from laboratory testing, numerical modelling or from sea trials. The tool has been developed as a transparent and simple model that evaluates WEC’s economic feasibility in a range of locations, while scaling WEC’s features...

  3. Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems

    Science.gov (United States)

    Swinburne, Thomas D.; Marinica, Mihai-Cosmin

    2018-03-01

    The calculation of free energy differences for thermally activated mechanisms in the solid state are routinely hindered by the inability to define a set of collective variable functions that accurately describe the mechanism under study. Even when possible, the requirement of descriptors for each mechanism under study prevents implementation of free energy calculations in the growing range of automated material simulation schemes. We provide a solution, deriving a path-based, exact expression for free energy differences in the solid state which does not require a converged reaction pathway, collective variable functions, Gram matrix evaluations, or probability flux-based estimators. The generality and efficiency of our method is demonstrated on a complex transformation of C 15 interstitial defects in iron and double kink nucleation on a screw dislocation in tungsten, the latter system consisting of more than 120 000 atoms. Both cases exhibit significant anharmonicity under experimentally relevant temperatures.

  4. Method for calculating annual energy efficiency improvement of TV sets

    International Nuclear Information System (INIS)

    Varman, M.; Mahlia, T.M.I.; Masjuki, H.H.

    2006-01-01

    The popularization of 24 h pay-TV, interactive video games, web-TV, VCD and DVD are poised to have a large impact on overall TV electricity consumption in the Malaysia. Following this increased consumption, energy efficiency standard present a highly effective measure for decreasing electricity consumption in the residential sector. The main problem in setting energy efficiency standard is identifying annual efficiency improvement, due to the lack of time series statistical data available in developing countries. This study attempts to present a method of calculating annual energy efficiency improvement for TV set, which can be used for implementing energy efficiency standard for TV sets in Malaysia and other developing countries. Although the presented result is only an approximation, definitely it is one of the ways of accomplishing energy standard. Furthermore, the method can be used for other appliances without any major modification

  5. Method for calculating annual energy efficiency improvement of TV sets

    Energy Technology Data Exchange (ETDEWEB)

    Varman, M. [Department of Mechanical Engineering, University of Malaya, Lembah Pantai, 50603 Kuala Lumpur (Malaysia); Mahlia, T.M.I. [Department of Mechanical Engineering, University of Malaya, Lembah Pantai, 50603 Kuala Lumpur (Malaysia)]. E-mail: indra@um.edu.my; Masjuki, H.H. [Department of Mechanical Engineering, University of Malaya, Lembah Pantai, 50603 Kuala Lumpur (Malaysia)

    2006-10-15

    The popularization of 24 h pay-TV, interactive video games, web-TV, VCD and DVD are poised to have a large impact on overall TV electricity consumption in the Malaysia. Following this increased consumption, energy efficiency standard present a highly effective measure for decreasing electricity consumption in the residential sector. The main problem in setting energy efficiency standard is identifying annual efficiency improvement, due to the lack of time series statistical data available in developing countries. This study attempts to present a method of calculating annual energy efficiency improvement for TV set, which can be used for implementing energy efficiency standard for TV sets in Malaysia and other developing countries. Although the presented result is only an approximation, definitely it is one of the ways of accomplishing energy standard. Furthermore, the method can be used for other appliances without any major modification.

  6. Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations

    Science.gov (United States)

    Lapelosa, Mauro; Gallicchio, Emilio; Levy, Ronald M.

    2011-01-01

    The Binding Energy Distribution Analysis Method (BEDAM) is employed to compute the standard binding free energies of a series of ligands to a FK506 binding protein (FKBP12) with implicit solvation. Binding free energy estimates are in reasonably good agreement with experimental affinities. The conformations of the complexes identified by the simulations are in good agreement with crystallographic data, which was not used to restrain ligand orientations. The BEDAM method is based on λ -hopping Hamiltonian parallel Replica Exchange (HREM) molecular dynamics conformational sampling, the OPLS-AA/AGBNP2 effective potential, and multi-state free energy estimators (MBAR). Achieving converged and accurate results depends on all of these elements of the calculation. Convergence of the binding free energy is tied to the level of convergence of binding energy distributions at critical intermediate states where bound and unbound states are at equilibrium, and where the rate of binding/unbinding conformational transitions is maximal. This finding mirrors similar observations in the context of order/disorder transitions as for example in protein folding. Insights concerning the physical mechanism of ligand binding and unbinding are obtained. Convergence for the largest FK506 ligand is achieved only after imposing strict conformational restraints, which however require accurate prior structural knowledge of the structure of the complex. The analytical AGBNP2 model is found to underestimate the magnitude of the hydrophobic driving force towards binding in these systems characterized by loosely packed protein-ligand binding interfaces. Rescoring of the binding energies using a numerical surface area model corrects this deficiency. This study illustrates the complex interplay between energy models, exploration of conformational space, and free energy estimators needed to obtain robust estimates from binding free energy calculations. PMID:22368530

  7. 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)

  8. 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)

  9. Application of Indenting Method for Calculation of Activation Energy

    International Nuclear Information System (INIS)

    Kim, Jong-Seog; Kim, Tae-Ryong

    2006-01-01

    For the calculation of activation energy of cable materials, we used to apply the break-elongation test in accordance with ASTM D412(Stand Test Methods for Rubber Properties in Tension). For the cable jacket and insulation which have regular thickness, break-elongation test had been preferred since it showed linear character in the activation energy curve. But, for the cable which has irregular thickness or rugged surface of cable inside, break-elongation test show scattered data which can not be used for the calculation of activation energy. It is not easy to prepare break-elongation specimen for the cable smaller than 13mm diameter in accordance with ASTM D412. In the cases of above, we sometime use TGA method which heat the specimen from 50 .deg. C to 700 .deg. C at heating rates of 10, 15, 20 .deg. C/min. But, TGA is suspected for the representative of natural aging in the plant since it measure the weight decreasing rate during burning which may have different aging mechanism with that of natural aging. To solve above problems, we investigated alternatives such as indenter test. Indenter test is very convenient since it does not ask for a special test specimen as the break-elongation test does. Regular surface of cable outside is the only requirement of indenter test. Experience of activation energy calculation by using the indenter test is described herein

  10. Models for calculation of dissociation energies of homonuclear diatomic molecules

    International Nuclear Information System (INIS)

    Brewer, L.; Winn, J.S.

    1979-08-01

    The variation of known dissociation energies of the transition metal diatomics across the Periodic Table is rather irregular like the bulk sublimation enthalpy, suggesting that the valence-bond model for bulk metallic systems might be applicable to the gaseous diatomic molecules and the various intermediate clusters. Available dissociation energies were converted to valence-state bonding energies considering various degrees of promotion to optimize the bonding. The degree of promotion of electrons to increase the number of bonding electrons is smaller than for the bulk, but the trends in bonding energy parallel the behavior found for the bulk metals. Thus using the established trends in bonding energies for the bulk elements, it was possible to calculate all unknown dissociation energies to provide a complete table of dissociation energies for all M 2 molecules from H 2 to Lr 2 . For solids such as Mg, Al, Si and most of the transition metals, large promotion energies are offset by strong bonding between the valence state atoms. The main question is whether bonding in the diatomics is adequate to sustain extensive promotion. The most extreme example for which a considerable difference would be expected between the bulk and the diatomics would be that of the Group IIA and IIB metals. The first section of this paper which deals with the alkaline earths Mg and Ca demonstrates a significant influence of the excited valence state even for these elements. The next section then expands the treatment to transition metals

  11. Impurities in semiconductors: total energy and infrared absorption calculations

    International Nuclear Information System (INIS)

    Yndurain, F.

    1987-01-01

    A new method to calculate the electronic structure of infinite nonperiodic system is discussed. The calculations are performed using atomic pseudopotentials and a basis of atomic Gaussiam wave functions. The Hartree-Fock self consistent equations are solved in the cluster-Bethe lattice system. Electron correlation is partially included in second order pertubation approximation. The formalism is applied to hydrogenated amorphous silicon. Total energy calculations of finite clusters of silicon atom in the presence of impurities, are also presented. The results show how atomic oxygen breaks the covalent silicon silicon bond forming a local configuration similar to that of SiO 2 . Calculations of the infrared absorption due to the presence of atomic oxygen in cristalline silicon are presented. The Born Hamiltonian to calculate the vibrational modes of the system and a simplied model to describe the infrared absorption mechanism are used. The interstitial and the the substitutional cases are considered and analysed. The position of the main infrared absorption peak, their intensities and their isotope shifts are calculated. The results are satisfactory agreement with the available data. (author) [pt

  12. Calculating Free Energies Using Scaled-Force Molecular Dynamics Algorithm

    Science.gov (United States)

    Darve, Eric; Wilson, Micahel A.; Pohorille, Andrew

    2000-01-01

    One common objective of molecular simulations in chemistry and biology is to calculate the free energy difference between different states of the system of interest. Examples of problems that have such an objective are calculations of receptor-ligand or protein-drug interactions, associations of molecules in response to hydrophobic, and electrostatic interactions or partition of molecules between immiscible liquids. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), 'native' state. Perhaps the best example of such a problem is folding of proteins or short RNA molecules. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to 'quasi non-ergodicity', whereby a part of phase space is inaccessible on timescales of the simulation. A host of strategies has been developed to improve efficiency of sampling the phase space. For example, some Monte Carlo techniques involve large steps which move the system between low-energy regions in phase space without the need for sampling the configurations corresponding to energy barriers (J-walking). Most strategies, however, rely on modifying probabilities of sampling low and high-energy regions in phase space such that transitions between states of interest are encouraged. Perhaps the simplest implementation of this strategy is to increase the temperature of the system. This approach was successfully used to identify denaturation pathways in several proteins, but it is clearly not applicable to protein folding. It is also not a successful method for determining free energy differences. Finally, the approach is likely to fail for systems with co-existing phases, such as water-membrane systems, because it may lead to spontaneous

  13. EELOSS: the program for calculation of electron energy loss data

    International Nuclear Information System (INIS)

    Tanaka, Shun-ichi

    1980-10-01

    A computer code EELOSS has been developed to obtain the electron energy loss data required for shielding and dosimetry of beta- and gamma-rays in nuclear plants. With this code, the following data are obtainable for any energy from 0.01 to 15 MeV in any medium (metal, insulator, gas, compound, or mixture) composed of any choice of 69 elements with atomic number 1 -- 94: a) Collision stopping power, b) Restricted collision stopping power, c) Radiative stopping power, and d) Bremsstrahlung production cross section. The availability of bremsstrahlung production cross section data obtained by the EELOSS code is demonstrated by the comparison of calculated gamma-ray spectrum with measured one in Pb layer, where electron-photon cascade is included implicitly. As a result, it is concluded that the uncertainty in the bremsstrahlung production cross sections is negligible in the practical shielding calculations of gamma rays of energy less than 15 MeV, since the bremsstrahlung production cross sections increase with the gamma-ray energy and the uncertainty for them decreases with increasing the gamma-ray energy. Furthermore, the accuracy of output data of the EELOSS code is evaluated in comparison with experimental data, and satisfactory agreements are observed concerning the stopping power. (J.P.N.)

  14. 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

  15. Monte Carlo calculations for intermediate-energy standard neutron field

    International Nuclear Information System (INIS)

    Joneja, O.P.; Subbukutty, K.; Iyengar, S.B.D.; Navalkar, M.P.

    Intermediate-Energy Standard Neutron Field (ISNF) which produces a well characterised spectrum in the energy range of interest for fast reactors including breeders, has been set up at NBS using thin enriched 235 U fission sources. A proposal has been made for setting up a similar facility at BARC using however, easily available natural U instead of enriched U sources, to start with. In order to simulate the neutronics of such a facility Monte Carlo method of calculations has been adopted and developed. The results of these calculations have been compared with those of NBS and it is found that there may be a maximum difference of 10% in spectrum characteristics for the two cases of using thick and thin fission sources. (K.B.)

  16. Calculated surface-energy anomaly in the 3d metals

    DEFF Research Database (Denmark)

    Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.

    1992-01-01

    Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...... the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....

  17. 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.

  18. Calculation and Measurement of Low-Energy Radiative Moller Scattering

    Science.gov (United States)

    Epstein, Charles; DarkLight Collaboration

    2017-09-01

    A number of current nuclear physics experiments have come to rely on precise knowledge of electron-electron (Moller) and positron-electron (Bhabha) scattering. Some of these experiments, having lepton beams on targets containing atomic electrons, use these purely-QED processes as normalization. In other scenarios, with electron beams at low energy and very high intensity, Moller scattering and radiative Moller scattering have such enormous cross-sections that the backgrounds they produce must be understood. In this low-energy regime, the electron mass is also not negligible in the calculation of the cross section. This is important, for example, in the DarkLight experiment (100 MeV). As a result, we have developed a new event generator for the radiative Moller and Bhabha processes, with new calculations that keep all terms of the electron mass. The MIT High Voltage Research Laboratory provides us a unique opportunity to study this process experimentally and compare it with our work, at a low beam energy of 2.5 MeV where the effects of the electron mass are significant. We are preparing a dedicated apparatus consisting of a magnetic spectrometer in order to directly measure this process. An overview of the calculation and the status of the experiment will be presented.

  19. 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

  20. Graphical Calculation of Estimated Energy Expenditure in Burn Patients.

    Science.gov (United States)

    Egro, Francesco M; Manders, Ernest C; Manders, Ernest K

    2018-03-01

    Historically, estimated energy expenditure (EEE) has been related to the percent of body surface area burned. Subsequent evaluations of these estimates have indicated that the earlier formulas may overestimate the amount of caloric support necessary for burn-injured patients. Ireton-Jones et al derived 2 equations for determining the EEE required to support burn patients, 1 for ventilator-dependent patients and 1 for spontaneously breathing patients. Evidence has proved their reliability, but they remain challenging to apply in a clinical setting given the difficult and cumbersome mathematics involved. This study aims to introduce a graphical calculation of EEE in burn patients that can be easily used in the clinical setting. The multivariant linear regression analysis from Ireton-Jones et al yielded equations that were rearranged into the form of a simple linear equation of the type y = mx + b. By choosing an energy expenditure and the age of the subject, the weight was calculated. The endpoints were then calculated, and a graph was mapped by means of Adobe FrameMaker. A graphical representation of Ireton-Jones et al's equations was obtained by plotting the weight (kg) on the y axis, the age (years) on the x axis, and a series of parallel lines representing the EEE in burn patients. The EEE has been displayed graphically on a grid to allow rapid determination of the EEE needed for a given patient of a designated weight and age. Two graphs were plotted: 1 for ventilator-dependent patients and 1 for spontaneously breathing patients. Correction factors for sex, the presence of additional trauma, and obesity are indicated on the graphical calculators. We propose a graphical tool to calculate caloric requirements in a fast, easy, and portable manner.

  1. Oxygen Vacancies and Stacking Faults Introduced by Low-Temperature Reduction Improve the Electrochemical Properties of Li2MnO3 Nanobelts as Lithium-Ion Battery Cathodes.

    Science.gov (United States)

    Sun, Ya; Cong, Hengjiang; Zan, Ling; Zhang, Youxiang

    2017-11-08

    Among the Li-rich layered oxides Li 2 MnO 3 has significant theoretical capacity as a cathode material for Li-ion batteries. Pristine Li 2 MnO 3 generally has to be electrochemically activated in the first charge-discharge cycle which causes very low Coulombic efficiency and thus deteriorates its electrochemical properties. In this work, we show that low-temperature reduction can produce a large amount of structural defects such as oxygen vacancies, stacking faults, and orthorhombic LiMnO 2 in Li 2 MnO 3 . The Rietveld refinement analysis shows that, after a reduction reaction with stearic acid at 340 °C for 8 h, pristine Li 2 MnO 3 changes into a Li 2 MnO 3 -LiMnO 2 (0.71/0.29) composite, and the monoclinic Li 2 MnO 3 changes from Li 2.04 Mn 0.96 O 3 in the pristine Li 2 MnO 3 (P-Li 2 MnO 3 ) to Li 2.1 Mn 0.9 O 2.79 in the reduced Li 2 MnO 3 (R-Li 2 MnO 3 ), indicating the production of a large amount of oxygen vacancies in the R-Li 2 MnO 3 . High-resolution transmission electron microscope images show that a high density of stacking faults is also introduced by the low-temperature reduction. When measured as a cathode material for Li-ion batteries, R-Li 2 MnO 3 shows much better electrochemical properties than P-Li 2 MnO 3 . For example, when charged-discharged galvanostatically at 20 mA·g -1 in a voltage window of 2.0-4.8 V, R-Li 2 MnO 3 has Coulombic efficiency of 77.1% in the first charge-discharge cycle, with discharge capacities of 213.8 and 200.5 mA·h·g -1 in the 20th and 30th cycles, respectively. In contrast, under the same charge-discharge conditions, P-Li 2 MnO 3 has Coulombic efficiency of 33.6% in the first charge-discharge cycle, with small discharge capacities of 80.5 and 69.8 mA·h·g -1 in the 20th and 30th cycles, respectively. These materials characterizations, and electrochemical measurements show that low-temperature reduction is one of the effective ways to enhance the performances of Li 2 MnO 3 as a cathode material for Li-ion batteries.

  2. Higher order energy transfer. Quantum electrodynamical calculations and graphical representation

    International Nuclear Information System (INIS)

    Jenkins, R.D.

    2000-01-01

    In Chapter 1, a novel method of calculating quantum electrodynamic amplitudes is formulated using combinatorial theory. This technique is used throughout instead of conventional time-ordered methods. A variety of hyperspaces are discussed to highlight isomorphism between a number of A generalisation of Pascal's triangle is shown to be beneficial in determining the form of hyperspace graphs. Chapter 2 describes laser assisted resonance energy transfer (LARET), a higher order perturbative contribution to the well-known process resonance energy transfer, accommodating an off resonance auxiliary laser field to stimulate the migration. Interest focuses on energy exchanges between two uncorrelated molecular species, as in a system where molecules are randomly oriented. Both phase-weighted and standard isotropic averaging are required for the calculations. Results are discussed in terms of a laser intensity-dependent mechanism. Identifying the applied field regime where LARET should prove experimentally significant, transfer rate increases of up to 30% are predicted. General results for three-center energy transfer are elucidated in chapter 3. Cooperative and accretive mechanistic pathways are identified with theory formulated to elicit their role in a variety of energy transfer phenomena and their relative dominance. In multichromophoric the interplay of such factors is analysed with regard to molecular architectures. The alignments and magnitudes of donor and acceptor transition moments and polarisabilities prove to have profound effects on achievable pooling efficiency for linear configurations. Also optimum configurations are offered. In ionic lattices, although both mechanisms play significant roles in pooling and cutting processes, only the accretive is responsible for sensitisation. The local, microscopic level results are used to gauge the lattice response, encompassing concentration and structural effects. (author)

  3. Stored energy calculation: the state of the art

    International Nuclear Information System (INIS)

    Cunningham, M.E.; Lanning, D.D.; Olsen, A.R.; Williford, R.E.; Hann, C.R.

    1978-05-01

    The report is the result of an investigation to determine the current state of the art of fuel temperature, gap conductance, and stored energy calculations. Major emphasis was placed on the propagation of input and model uncertainties. To support this study a comparison was made to the observed variability of experimental data for fuel centerline temperature and gap conductance values. The uncertainty analysis was performed by identifying major thermal models and collecting them into an abstract of a thermal performance code. Uncertainties in the calculations were determined using the method of propagation of uncertainties with a first order Taylor series approximation to the nonlinear functions. Output uncertainty results are presented for the beginning of fuel life, the end of life, and throughout a typical power history. Also presented is an influence and importance analysis for the input parameters. It is concluded that the relative uncertainty in stored energy is approximately +-20 percent at beginning of fuel life, and increases to +-25 to 40 percent contact. The foregoing are 3 sigma (99.9 percent) confidence intervals. The most important contributors to stored energy uncertainty are linear heat rating and fuel thermal conductivity

  4. Calculation steps. Building integrated energy supply; Beregningsgang. Bygningsintegreret energiforsyning

    Energy Technology Data Exchange (ETDEWEB)

    Jensen, Rasmus L.; Noergaard, J.; Daniels, O.; Justesen, R.O.

    2011-08-15

    In the future, buildings will not only act as consumers of energy but as producers as well. For these ''prosumers'', energy production by use of solar panels, photovoltaics and heat pumps etc will be essential. The objective of this project was to find the most optimal combinations of building insulation and use of renewable energy sources in existing buildings in terms of economics and climate impacts. Five houses were analyzed based on different personal load, consumption profiles, solar orientation and proposed building envelope improvements and use of combinations of renewable energy systems. The analysis was conducted by making a large number of simulations. The present report describes the applied simulation models, and explains the results and computer codes. The parameter variations are described for each house as well as the common calculation steps for each house. The results are presented in case sheets, as performance graphs, and top-50 lists for the best cases regarding CO{sub 2} emission, energy consumption and economics. (ln)

  5. 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

    A principal goal of drug discovery project is to design molecules that can tightly and selectively bind to the target protein receptor. Accurate prediction of protein-ligand binding free energies is therefore of central importance in computational chemistry and computer aided drug design. Multiple recent improvements in computing power, classical force field accuracy, enhanced sampling methods, and simulation setup have enabled accurate and reliable calculations of protein-ligands binding free energies, and position free energy calculations to play a guiding role in small molecule drug discovery. In this Account, we outline the relevant methodological advances, including the REST2 (Replica Exchange with Solute Temperting) enhanced sampling, the incorporation of REST2 sampling with convential FEP (Free Energy Perturbation) through FEP/REST, the OPLS3 force field, and the advanced simulation setup that constitute our FEP+ approach, followed by the presentation of extensive comparisons with experiment, demonstrating sufficient accuracy in potency prediction (better than 1 kcal/mol) to substantially impact lead optimization campaigns. The limitations of the current FEP+ implementation and best practices in drug discovery applications are also discussed followed by the future methodology development plans to address those limitations. We then report results from a recent drug discovery project, in which several thousand FEP+ calculations were successfully deployed to simultaneously optimize potency, selectivity, and solubility, illustrating the power of the approach to solve challenging drug design problems. The capabilities of free energy calculations to accurately predict potency and selectivity have led to the advance of ongoing drug discovery projects, in challenging situations where alternative approaches would have great difficulties. The ability to effectively carry out projects evaluating tens of thousands, or hundreds of thousands, of proposed drug candidates

  6. Development of nuclear models for higher energy calculations

    International Nuclear Information System (INIS)

    Bozoian, M.; Siciliano, E.R.; Smith, R.D.

    1988-01-01

    Two nuclear models for higher energy calculations have been developed in the regions of high and low energy transfer, respectively. In the former, a relativistic hybrid-type preequilibrium model is compared with data ranging from 60 to 800 MeV. Also, the GNASH exciton preequilibrium-model code with higher energy improvements is compared with data at 200 and 318 MeV. In the region of low energy transfer, nucleon-nucleus scattering is predominately a direct reaction involving quasi-elastic collisions with one or more target nucleons. We discuss various aspects of quasi-elastic scattering which are important in understanding features of cross sections and spin observables. These include (1) contributions from multi-step processes; (2) damping of the continuum response from 2p-2h excitations; (3) the ''optimal'' choice of frame in which to evaluate the nucleon-nucleon amplitudes; and (4) the effect of optical and spin-orbit distortions, which are included in a model based on the RPA the DWIA and the eikonal approximation. 33 refs., 15 figs

  7. Energy conservation for houses and its calculation methods

    Energy Technology Data Exchange (ETDEWEB)

    Lee, S H

    1981-04-01

    The concept of energy conservation of houses has been developed and began to be applied widely since the first oil crisis. Now we can say definitely that insulating a house is the most effective way of saving energy, and the renewable energy sources are useful only when the demand for space heating and hot water is minimized by insulating. If a house is well insulated, it will need a much smaller, simpler and cheaper heating system. So it will be less efficient to put a solar collector and wind generator on a poorly insulated house. Architects and engineers should have a certain level of practical knowledge of insulation for house to persuade customers using insulating materials and structure. Moreover, it is very essential to amend the existing building codes in order to facilitate this basic necessity. For instance, the Building Regulations of Denmark requires a U-value of 0.4 W/m/sup 2/ degC for heavy weight external wall. If the cavity wall has outer and inner leaf of just normal brick with internal finish of 20 mm cement mortar, which is a typical wall construction for houses in Korea, the thickness of insulation materials to the cavity can be calculated in order to fullfil the U-value of 0.4 W/m/sup 2/ degC in addition to the cavity of the external heavy wall: expanded polyurethane 58 mm, urea formaldehyde foam 67 mm, expanded polystyrene 78 mm, mineral wool 94 mm. The economic feasibility of solar heating system has been calculated. By applying 25% of the year inflation ratio for fuel cost, the result turns out economically comparable with solar heating systems.

  8. Calculation of the intermediate energy activation cross section

    Energy Technology Data Exchange (ETDEWEB)

    Furihata, Shiori; Yoshizawa, Nobuaki [Mitsubishi Research Inst., Inc., Tokyo (Japan)

    1997-03-01

    We discussed the activation cross section in order to predict accurately the activation of soil around an accelerator with high energy and strong intensity beam. For the assessment of the accuracy of activation cross sections estimated by a numerical model, we compared the calculated cross section with various experimental data, for Si(p,x){sup 22}Na, Al(p,x){sup 22}Na, Fe(p,x){sup 22}Na, Si(p,x){sup 7}Be, O(p,x){sup 3}H, Al(p,x){sup 3}H and Si(p,x){sup 3}H reactions. We used three computational codes, i.e., quantum molecular dynamics (QMD) plus statistical decay model (SDM), HETC-3STEP and the semiempirical method developed by Silberberg et.al. It is observed that the codes are accurate above 1GeV, except for {sup 7}Be production. We also discussed the difference between the activation cross sections of proton- and neutron-induced reaction. For the incident energy at 40MeV, it is found that {sup 3}H production cross sections of neutron-induced reaction are ten times as large as those of proton-induced reaction. It is also observed that the choice of the activation cross sections seriously affects to the estimate of saturated radioactivity, if the maximum energy of neutron flux is below 100MeV. (author)

  9. Strict calculation of electron energy distribution functions in inhomogeneous plasmas

    International Nuclear Information System (INIS)

    Winkler, R.

    1996-01-01

    It is objective of the paper to report on strict calculations of the velocity or energy distribution function function and related macroscopic properties of the electrons from appropriate electron kinetic equations under various plasma conditions and to contribute to a better understanding of the electron behaviour in inhomogeneous plasma regions. In particular, the spatial relaxation of plasma electrons acted upon by uniform electric fields, the response of plasma electrons on spatial disturbances of the electric field, the electron kinetics under the impact of space charge field confinement in the dc column plasma and the electron velocity distribution is stronger field as occurring in the electrode regions of a dc glow discharge is considered. (author)

  10. Variationally Optimized Free-Energy Flooding for Rate Calculation

    Science.gov (United States)

    McCarty, James; Valsson, Omar; Tiwary, Pratyush; Parrinello, Michele

    2015-08-01

    We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to construct a bias potential as a function of several collective variables that is designed to flood the associated free energy surface up to a predefined level. The resulting bias potential effectively accelerates transitions between metastable free energy minima while ensuring bias-free transition states, thus allowing accurate kinetic rates to be obtained. We test the method on a few illustrative systems for which we obtain an order of magnitude improvement in efficiency relative to previous approaches and several orders of magnitude relative to unbiased molecular dynamics. We expect an even larger improvement in more complex systems. This and the ability of the variational approach to deal efficiently with a large number of collective variables will greatly enhance the scope of these calculations. This work is a vindication of the potential that the variational principle has if applied in innovative ways.

  11. Energy balance calculations and assessment of two thermochemical sulfur cycles

    International Nuclear Information System (INIS)

    Leger, D.; Lessart, P.; Manaud, J.P.; Benizri, R.; Courvoisier, P.

    1978-01-01

    Thermochemical cyclic processes which include the highly endothermal decomposition of sulphuric acid are promising for hydrogen production by water-splitting. Our study is directed toward two cycles of this family, each involving the formation and decomposition of sulphuric acid and including other reactions using iron sulphide for the first and oxides and bromides of copper and magnesium for the second. Thermochemical analyses of the two cycles are undertaken. Thermodynamic studies of the reactions are carried out, taking into account possible side-reactions. The concentration of reactants, products and by-products resulting from simultaneous equilibria are calculated, the problems of separation thoroughly studied and the flow-diagrams of the processes drawn up. Using as heat source the helium leaving a 3000 MWth high temperature nuclear reactor and organizing internal heat exchange the enthalpy diagrams are drawn up and the net energy balances evaluated. The overall thermal efficiencies are about 28%, a value corresponding to non-optimized process schemes. Possible improvements aiming at energy-saving and increased efficiency are indicated

  12. Individualised calculation of tissue imparted energy in breast tomosynthesis

    International Nuclear Information System (INIS)

    Geeraert, N.; Klausz, R.; Muller, S.; Bosmans, H.; Bloch, I.

    2016-01-01

    The imparted energy to the glandular tissue in the breast (glandular imparted energy, GIE) is proposed for an improved assessment of the individual radiation-induced risk resulting from X-ray breast imaging. GIE is computed from an estimation of the quantity and localisation of glandular tissue in the breast. After a digital breast tomosynthesis (DBT) acquisition, the volumetric glandular content (volumetric breast density, VBD) is computed from the central X-ray projection. The glandular tissue distribution is determined by labelling the DBT voxels to ensure the conservation of the VBD. Finally, the GIE is calculated by Monte Carlo computation on the resulting tissue-labelled DBT volume. For verification, the method was applied to 10 breast-shaped digital phantoms made of different glandular spheres in an adipose background, and to a digital anthropomorphic phantom. Results were compared to direct GIE computations on the phantoms considered as 'ground-truth'. The major limitations in accuracy are those of DBT, in particular the limited z-resolution. However, for most phantoms, the results can be considered as acceptable. (authors)

  13. Research on energy transmission calculation problem on laser detecting submarine

    Science.gov (United States)

    Fu, Qiang; Li, Yingchao; Zhang, Lizhong; Wang, Chao; An, Yan

    2014-12-01

    The laser detection and identification is based on the method of using laser as the source of signal to scan the surface of ocean. If the laser detection equipment finds out the target, it will immediately reflect the returning signal, and then through receiving and disposing the returning signal by the receiving system, to realize the function of detection and identification. Two mediums channels should be though in the process of laser detection transmission, which are the atmosphere and the seawater. The energy loss in the process of water transport, mainly considering the surface reflection and scattering attenuation and internal attenuation factors such as seawater. The energy consumption though atmospheric transmission, mainly considering the absorption of atmospheric and the attenuation causing by scattering, the energy consumption though seawater transmission, mainly considering the element such as surface reflection, the attenuation of scattering and internal attenuation of seawater. On the basis of the analysis and research, through the mode of establishment of atmospheric scattering, the model of sea surface reflection and the model of internal attenuation of seawater, determine the power dissipation of emitting lasers system, calculates the signal strength that reaches the receiver. Under certain conditions, the total attenuation of -98.92 dB by calculation, and put forward the related experiment scheme by the use of Atmospheric analog channel, seawater analog channel. In the experiment of the theory, we use the simulation pool of the atmosphere and the sea to replace the real environment where the laser detection system works in this kind of situation. To start with, we need to put the target in the simulating seawater pool of 10 meters large and then control the depth of the target in the sea level. We, putting the laser detection system in position where it is 2 kilometers far from one side, secondly use the equipment to aim at the target in some

  14. Calculation of almost all energy levels of baryons

    Directory of Open Access Journals (Sweden)

    Mario Everaldo de Souza

    2011-03-01

    Full Text Available It is considered that the effective  interaction between any two quarks of a baryon can be approximately described by a simple harmonic potential. The problem is firstly solved in Cartesian coordinates in order to find the energy levels irrespective of their angular momenta. Then, the problem is also solved in polar cylindrical coordinates in order to take into account the angular momenta of the levels. Comparing the two solutions, a correspondence is made between the angular momenta and parities for almost all experimentally determined levels. The agreement with the experimental data is quite impressive and, in general, the discrepancy between calculated and experimental values is below 5%. A couple of levels of $Delta$, $N$, $Sigma^{pm}$, and $Omega$ present discrepacies between 6.7% and 12.5% ($N(1655$, $N(1440$, $N(1675$, $N(1685$, $N(1700$, $N(1710$, $N(1720$, $N(1990$, $N(2600$, $Delta(1700$, $Delta(2000$, $Delta(2300$, $Sigma^{pm}(1189$, $Lambda(1520$, $Omega(1672$ and $Omega(2250$.Received: 6 June 2011, Accepted: 13 July 2011; Edited by: D. Restrepo; Reviewed by: J. H. Muñoz, Universidad del Tolima, Ibagué, Colombia and Centro Brasileiro de Pesquisas Fisica; DOI: http://dx.doi.org/10.4279/PIP.030003Cite as: M. E. de Souza, Papers in Physics 3, 030003 (2011

  15. Calculating activation energies for temperature compensation in circadian rhythms

    International Nuclear Information System (INIS)

    Bodenstein, C; Heiland, I; Schuster, S

    2011-01-01

    Many biological species possess a circadian clock, which helps them anticipate daily variations in the environment. In the absence of external stimuli, the rhythm persists autonomously with a period of approximately 24 h. However, single pulses of light, nutrients, chemicals or temperature can shift the clock phase. In the case of light- and temperature-cycles, this allows entrainment of the clock to cycles of exactly 24 h. Circadian clocks have the remarkable property of temperature compensation, that is, the period of the circadian rhythm remains relatively constant within a physiological range of temperatures. For several organisms, temperature-regulated processes within the circadian clock have been identified in recent years. However, how these processes contribute to temperature compensation is not fully understood. Here, we theoretically investigate temperature compensation in general oscillatory systems. It is known that every oscillator can be locally temperature compensated around a reference temperature, if reactions are appropriately balanced. A balancing is always possible if the control coefficient with respect to the oscillation period of at least one reaction in the oscillator network is positive. However, for global temperature compensation, the whole physiological temperature range is relevant. Here, we use an approach which leads to an optimization problem subject to the local balancing principle. We use this approach to analyse different circadian clock models proposed in the literature and calculate activation energies that lead to temperature compensation

  16. 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

  17. Calculation of the yearly energy performance of heating systems based on the European Building Energy Directive and related CEN Standards

    DEFF Research Database (Denmark)

    Olesen, Bjarne W.; de Carli, Michele

    2011-01-01

    According to the Energy Performance of Buildings Directive (EPBD) all new European buildings (residential, commercial, industrial, etc.) must since 2006 have an energy declaration based on the calculated energy performance of the building, including heating, ventilating, cooling and lighting syst......–20% of the building energy demand. The additional loss depends on the type of heat emitter, type of control, pump and boiler. Keywords: Heating systems; CEN standards; Energy performance; Calculation methods......According to the Energy Performance of Buildings Directive (EPBD) all new European buildings (residential, commercial, industrial, etc.) must since 2006 have an energy declaration based on the calculated energy performance of the building, including heating, ventilating, cooling and lighting...... systems. This energy declaration must refer to the primary energy or CO2 emissions. The European Organization for Standardization (CEN) has prepared a series of standards for energy performance calculations for buildings and systems. This paper presents related standards for heating systems. The relevant...

  18. 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

  19. 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.

  20. Practical ambiguities during calculation of energy ratios and their impacts on life cycle assessment calculations

    International Nuclear Information System (INIS)

    Zhang, Yongli; Colosi, Lisa M.

    2013-01-01

    The energy ratio metrics are increasingly important means of assessing the efficiency of energy production for emerging biofuels platforms, making comparisons among multiple alternatives, and formulating policies to foster commercialization of sustainable energy systems. However, these metrics are susceptible to inadvertent or meaningful mathematical manipulation, whereby the same dataset can be used to compute dramatically different values of energy return on investment (EROI). In this study, previously published life cycle assessment (LCA) data for algal biofuels, corn ethanol, and switchgrass ethanol are used to demonstrate how seven seemingly reasonable EROI formulations give rise to a wide range of output values. It is then demonstrated that production of bioelectricity, and to a lesser extent, other co-products, significantly increases EROI ambiguity. Overall, the EROI results are used to illustrate how EROI ambiguity makes it difficult to properly assess the energetic favorability of a particular energy system or to make accurate comparisons among multiple systems. It is then recommended that all future biofuels studies restrict themselves to usage of “EROI 1 ”, which documents all input and outputs as explicit terms, to mitigate EROI ambiguity and improve policy decision-making. - Highlights: ► Energy ratios are appealing but potentially ambiguous sustainability metrics. ► Various ratio formulations can give different metrics for the same dataset. ► Production of electricity or other co-products exacerbates ratio ambiguity

  1. Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations

    Science.gov (United States)

    Mey, Antonia S. J. S.; Jiménez, Jordi Juárez; Michel, Julien

    2018-01-01

    The Drug Design Data Resource (D3R) consortium organises blinded challenges to address the latest advances in computational methods for ligand pose prediction, affinity ranking, and free energy calculations. Within the context of the second D3R Grand Challenge several blinded binding free energies predictions were made for two congeneric series of Farsenoid X Receptor (FXR) inhibitors with a semi-automated alchemical free energy calculation workflow featuring FESetup and SOMD software tools. Reasonable performance was observed in retrospective analyses of literature datasets. Nevertheless, blinded predictions on the full D3R datasets were poor due to difficulties encountered with the ranking of compounds that vary in their net-charge. Performance increased for predictions that were restricted to subsets of compounds carrying the same net-charge. Disclosure of X-ray crystallography derived binding modes maintained or improved the correlation with experiment in a subsequent rounds of predictions. The best performing protocols on D3R set1 and set2 were comparable or superior to predictions made on the basis of analysis of literature structure activity relationships (SAR)s only, and comparable or slightly inferior, to the best submissions from other groups.

  2. Improvements to the nuclear model code GNASH for cross section calculations at higher energies

    International Nuclear Information System (INIS)

    Young, P.G.; Chadwick, M.B.

    1994-01-01

    The nuclear model code GNASH, which in the past has been used predominantly for incident particle energies below 20 MeV, has been modified extensively for calculations at higher energies. The model extensions and improvements are described in this paper, and their significance is illustrated by comparing calculations with experimental data for incident energies up to 160 MeV

  3. Development and validation of continuous energy adjoint-weighted calculations

    International Nuclear Information System (INIS)

    Truchet, Guillaume

    2015-01-01

    A key issue in nowadays Reactor Physics is to propagate input data uncertainties (e.g. nuclear data, manufacturing tolerances, etc.) to nuclear codes final results (e.g. k(eff), reaction rate, etc.). In order to propagate uncertainties, one typically assumes small variations around a reference and evaluates at first sensitivity profiles. Problem is that nuclear Monte Carlo codes are not - or were not until very recently - able to straightforwardly process such sensitivity profiles, even thought they are considered as reference codes. First goal of this PhD thesis is to implement a method to calculate k(eff)-sensitivity profiles to nuclear data or any perturbations in TRIPOLI-4, the CEA Monte Carlo neutrons transport code. To achieve such a goal, a method has first been developed to calculate the adjoint flux using the Iterated Fission Probability (IFP) principle that states that the adjoint flux at a given phase space point is proportional to the neutron importance in a just critical core after several power iterations. Thanks to our developments, it has been made possible, for the fist time, to calculate the continuous adjoint flux for an actual and complete reactor core configuration. From that new feature, we have elaborated a new method able to forwardly apply the exact perturbation theory in Monte Carlo codes. Exact perturbation theory does not rely on small variations which makes possible to calculate very complex experiments. Finally and after a deep analysis of the IFP method, this PhD thesis also reproduces and improves an already used method to calculate adjoint weighted kinetic parameters as well as reference migrations areas. (author) [fr

  4. A Variational Approach to Enhanced Sampling and Free Energy Calculations

    Science.gov (United States)

    Parrinello, Michele

    2015-03-01

    The presence of kinetic bottlenecks severely hampers the ability of widely used sampling methods like molecular dynamics or Monte Carlo to explore complex free energy landscapes. One of the most popular methods for addressing this problem is umbrella sampling which is based on the addition of an external bias which helps overcoming the kinetic barriers. The bias potential is usually taken to be a function of a restricted number of collective variables. However constructing the bias is not simple, especially when the number of collective variables increases. Here we introduce a functional of the bias which, when minimized, allows us to recover the free energy. We demonstrate the usefulness and the flexibility of this approach on a number of examples which include the determination of a six dimensional free energy surface. Besides the practical advantages, the existence of such a variational principle allows us to look at the enhanced sampling problem from a rather convenient vantage point.

  5. Variational Approach to Enhanced Sampling and Free Energy Calculations

    Science.gov (United States)

    Valsson, Omar; Parrinello, Michele

    2014-08-01

    The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to alleviate this problem. Many are based on the introduction of a bias potential which is a function of a small number of collective variables. However constructing such a bias is not simple. Here we introduce a functional of the bias potential and an associated variational principle. The bias that minimizes the functional relates in a simple way to the free energy surface. This variational principle can be turned into a practical, efficient, and flexible sampling method. A number of numerical examples are presented which include the determination of a three-dimensional free energy surface. We argue that, beside being numerically advantageous, our variational approach provides a convenient and novel standpoint for looking at the sampling problem.

  6. Accelerating atomistic calculations of quantum energy eigenstates on graphic cards

    Science.gov (United States)

    Rodrigues, Walter; Pecchia, A.; Lopez, M.; Auf der Maur, M.; Di Carlo, A.

    2014-10-01

    Electronic properties of nanoscale materials require the calculation of eigenvalues and eigenvectors of large matrices. This bottleneck can be overcome by parallel computing techniques or the introduction of faster algorithms. In this paper we report a custom implementation of the Lanczos algorithm with simple restart, optimized for graphical processing units (GPUs). The whole algorithm has been developed using CUDA and runs entirely on the GPU, with a specialized implementation that spares memory and reduces at most machine-to-device data transfers. Furthermore parallel distribution over several GPUs has been attained using the standard message passing interface (MPI). Benchmark calculations performed on a GaN/AlGaN wurtzite quantum dot with up to 600,000 atoms are presented. The empirical tight-binding (ETB) model with an sp3d5s∗+spin-orbit parametrization has been used to build the system Hamiltonian (H).

  7. Kinetic-energy functionals studied by surface calculations

    DEFF Research Database (Denmark)

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

    1998-01-01

    The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the lo...... density, high gradient limit may be subtantially improved by including locally a von Weizsacker term. Based on this, we propose a simple one-parameter Pade's approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities....

  8. Quantum computing applied to calculations of molecular energies

    Czech Academy of Sciences Publication Activity Database

    Pittner, Jiří; Veis, L.

    2011-01-01

    Roč. 241, - (2011), 151-phys ISSN 0065-7727. [National Meeting and Exposition of the American-Chemical-Society (ACS) /241./. 27.03.2011-31.03.2011, Anaheim] Institutional research plan: CEZ:AV0Z40400503 Keywords : molecular energie * quantum computers Subject RIV: CF - Physical ; Theoretical Chemistry

  9. Accurate magnetic field calculations for contactless energy transfer coils

    NARCIS (Netherlands)

    Sonntag, C.L.W.; Spree, M.; Lomonova, E.A.; Duarte, J.L.; Vandenput, A.J.A.

    2007-01-01

    In this paper, a method for estimating the magnetic field intensity from hexagon spiral windings commonly found in contactless energy transfer applications is presented. The hexagonal structures are modeled in a magneto-static environment using Biot-Savart current stick vectors. The accuracy of the

  10. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben; Zhu, Zhiyong; Al-Kassab, Talaat; Schwingenschlö gl, Udo

    2012-01-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations

  11. The Suppression of Energy Discretization Errors in Multigroup Transport Calculations

    International Nuclear Information System (INIS)

    Larsen, Edward

    2013-01-01

    The Objective of this project is to develop, implement, and test new deterministric methods to solve, as efficiently as possible, multigroup neutron transport problems having an extremely large number of groups. Our approach was to (i) use the standard CMFD method to 'coarsen' the space-angle grid, yielding a multigroup diffusion equation, and (ii) use a new multigrid-in-space-and-energy technique to efficiently solve the multigroup diffusion problem. The overall strategy of (i) how to coarsen the spatial an energy grids, and (ii) how to navigate through the various grids, has the goal of minimizing the overall computational effort. This approach yields not only the fine-grid solution, but also coarse-group flux-weighted cross sections that can be used for other related problems.

  12. Accurate magnetic field calculations for contactless energy transfer coils

    OpenAIRE

    Sonntag, C.L.W.; Spree, M.; Lomonova, E.A.; Duarte, J.L.; Vandenput, A.J.A.

    2007-01-01

    In this paper, a method for estimating the magnetic field intensity from hexagon spiral windings commonly found in contactless energy transfer applications is presented. The hexagonal structures are modeled in a magneto-static environment using Biot-Savart current stick vectors. The accuracy of the models are evaluated by mapping the current sticks and the hexagon spiral winding tracks to a local twodimensional plane, and comparing their two-dimensional magnetic field intensities. The accurac...

  13. Visual Method for Spectral Energy Distribution Calculation of ...

    Indian Academy of Sciences (India)

    Abstract. In this work, we propose to use 'The Geometer's Sketchpad' to the fitting of a spectral energy distribution of blazar based on three effective spectral indices, αRO, αOX, and αRX and the flux density in the radio band. It can make us to see the fitting in detail with both the peak frequency and peak luminosity given ...

  14. Relativistic Calculations and Measurements of Energies, Auger Rates, and Lifetimes.

    Science.gov (United States)

    1982-12-01

    Research and Industry, Denton, Texas, 8-10 November 1982. 7. B. Crasemann: "Efectos Relativ’sticos y de QED Sobre las Transiciones Rayos - X y Auger Entre...INNER-SHELL IONIZATION BY PROTONS X -RAY EMISSION BREIT INTERACTION AUGER TRANSITIONS DIRAC-HARTREE-SLATER COMPUTATIONS SYNCHROTRON RADIATION RESONANT...computations, including relativistic and quantum- electrodynamic effects, of atomic energy levels and of x -ray and Auger transitions in atoms with one or

  15. 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)

  16. Impact of dietary fiber energy on the calculation of food total energy value in the Brazilian Food Composition Database.

    Science.gov (United States)

    Menezes, Elizabete Wenzel de; Grande, Fernanda; Giuntini, Eliana Bistriche; Lopes, Tássia do Vale Cardoso; Dan, Milana Cara Tanasov; Prado, Samira Bernardino Ramos do; Franco, Bernadette Dora Gombossy de Melo; Charrondière, U Ruth; Lajolo, Franco Maria

    2016-02-15

    Dietary fiber (DF) contributes to the energy value of foods and including it in the calculation of total food energy has been recommended for food composition databases. The present study aimed to investigate the impact of including energy provided by the DF fermentation in the calculation of food energy. Total energy values of 1753 foods from the Brazilian Food Composition Database were calculated with or without the inclusion of DF energy. The energy values were compared, through the use of percentage difference (D%), in individual foods and in daily menus. Appreciable energy D% (⩾10) was observed in 321 foods, mainly in the group of vegetables, legumes and fruits. However, in the Brazilian typical menus containing foods from all groups, only D%foods, when individually considered. Copyright © 2015 Elsevier Ltd. All rights reserved.

  17. Liquid 4He: Modified LOCV ground-state energy calculations

    International Nuclear Information System (INIS)

    Skjetne, B.; Ostgaard, E.

    1996-01-01

    The ground-state energetics of liquid 4 He is studied in a constrained variational approach, where the significance of neglecting terms beyond second order in the cluster expansion is estimated in a crude way. An adjustment to the conditions of healing on the two-body correlation function excludes from the global average field the effects of pairwise clustering to higher orders. To this end, open-quotes virtualclose quotes particles beyond nearest neighbors are included in the average correlation volume. Results within the scope of such modifications are consistent with GFMC and QDMC calculations, falling within the range -7.25 ± 0.05 K when recent interaction models are used

  18. First principles calculations of interstitial and lamellar rhenium nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Soto, G., E-mail: gerardo@cnyn.unam.mx [Universidad Nacional Autonoma de Mexico, Centro de Nanociencias y Nanotecnologia, Km 107 Carretera Tijuana-Ensenada, Ensenada Baja California (Mexico); Tiznado, H.; Reyes, A.; Cruz, W. de la [Universidad Nacional Autonoma de Mexico, Centro de Nanociencias y Nanotecnologia, Km 107 Carretera Tijuana-Ensenada, Ensenada Baja California (Mexico)

    2012-02-15

    Highlights: Black-Right-Pointing-Pointer The possible structures of rhenium nitride as a function of composition are analyzed. Black-Right-Pointing-Pointer The alloying energy is favorable for rhenium nitride in lamellar arrangements. Black-Right-Pointing-Pointer The structures produced by magnetron sputtering are metastable variations. Black-Right-Pointing-Pointer The structures produced by high-pressure high-temperature are stable configurations. Black-Right-Pointing-Pointer The lamellar structures are a new category of interstitial dissolutions. - Abstract: We report here a systematic first principles study of two classes of variable-composition rhenium nitride: i, interstitial rhenium nitride as a solid solution and ii, rhenium nitride in lamellar structures. The compounds in class i are cubic and hexagonal close-packed rhenium phases, with nitrogen in the octahedral and tetrahedral interstices of the metal, and they are formed without changes to the structure, except for slight distortions of the unit cells. In the compounds in class ii, by contrast, the nitrogen inclusion provokes stacking faults in the parent metal structure. These faults create trigonal-prismatic sites where the nitrogen residence is energetically favored. This second class of compounds produces lamellar structures, where the nitrogen lamellas are inserted among multiple rhenium layers. The Re{sub 3}N and Re{sub 2}N phases produced recently by high-temperature and high-pressure synthesis belong to this class. The ratio of the nitrogen layers to the rhenium layers is given by the composition. While the first principle calculations point to higher stability for the lamellar structures as opposed to the interstitial phases, the experimental evidence presented here demonstrates that the interstitial classes are synthesizable by plasma methods. We conclude that rhenium nitrides possess polymorphism and that the two-dimensional lamellar structures might represent an emerging class of materials

  19. First principles calculations of interstitial and lamellar rhenium nitrides

    International Nuclear Information System (INIS)

    Soto, G.; Tiznado, H.; Reyes, A.; Cruz, W. de la

    2012-01-01

    Highlights: ► The possible structures of rhenium nitride as a function of composition are analyzed. ► The alloying energy is favorable for rhenium nitride in lamellar arrangements. ► The structures produced by magnetron sputtering are metastable variations. ► The structures produced by high-pressure high-temperature are stable configurations. ► The lamellar structures are a new category of interstitial dissolutions. - Abstract: We report here a systematic first principles study of two classes of variable-composition rhenium nitride: i, interstitial rhenium nitride as a solid solution and ii, rhenium nitride in lamellar structures. The compounds in class i are cubic and hexagonal close-packed rhenium phases, with nitrogen in the octahedral and tetrahedral interstices of the metal, and they are formed without changes to the structure, except for slight distortions of the unit cells. In the compounds in class ii, by contrast, the nitrogen inclusion provokes stacking faults in the parent metal structure. These faults create trigonal-prismatic sites where the nitrogen residence is energetically favored. This second class of compounds produces lamellar structures, where the nitrogen lamellas are inserted among multiple rhenium layers. The Re 3 N and Re 2 N phases produced recently by high-temperature and high-pressure synthesis belong to this class. The ratio of the nitrogen layers to the rhenium layers is given by the composition. While the first principle calculations point to higher stability for the lamellar structures as opposed to the interstitial phases, the experimental evidence presented here demonstrates that the interstitial classes are synthesizable by plasma methods. We conclude that rhenium nitrides possess polymorphism and that the two-dimensional lamellar structures might represent an emerging class of materials within binary nitride chemistry.

  20. Use of an expert system for energy cost calculations in the pulp and paper industry

    International Nuclear Information System (INIS)

    Viinikainen, S.; Malinen, H.

    1991-12-01

    In this paper, an application for the calculation of energy prices and product energy costs in the pulp and paper industry by using the Xi Plus expert system is presented. The use of expert systems in the energy field and also the Xi Plus expert system and its general features are also discussed. The application has been made after collecting data from several sources. It runs in an IBM AT compatible microcomputer therefore being easily used in mills. The name of the application is PRODUCT ENERGY COST. It has a three level structure: the mill level, the department level and the main equipment level. Currently, the mill level and, in the energy production area, the department level (power plant) and the equipment level (boilers, turbines) are used. The application consists of four knowledge base groups. Altogether there are 52 separate knowledge bases having 534 rules or demons. The knowledge base groups are: BASIC DATA, ENERGY USE, ENERGY PRODUCTION and ENERGY COSTS. The application can be used for various heat and electrical energy price calculations or for energy cost calculations for different pulp and paper products. In this study, the energy prices for kraft pulp, TMP, newsprint and fine paper in different operating conditions and the associated energy costs of the products are calculated. Also, in some cases a sensitivity analysis is done. The expert system is quite suitable for this type of calculation and the method could be further developed for specific industrial needs, e.g. to enhance the energy management systems

  1. 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.

  2. 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

  3. 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.

  4. Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

    DEFF Research Database (Denmark)

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

  5. 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

  6. 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

  7. New directions in low energy electron molecule collision calculations

    International Nuclear Information System (INIS)

    Burke, P.G.; Noble, C.J.

    1982-01-01

    New theoretical and computational methods for studying low energy electron molecule collisions are discussed. Having considered the fixed-nuclei approximation and the form of the expansion of the total collision wavefunction, the various approximations which have been made are examined, including the static plus model exchange approximation, the static exchange approximation and the close coupling approximation, particular attention being paid to methods of including the molecular charge polarisation. Various ways which have been developed to solve the resultant equations are discussed and it is found that there is increasing emphasis being given to methods which combine the advantages of discrete multi-centre analytic bases with single centre numerical bases. (U.K.)

  8. A calculation of Zsub(eff) for low-energy positron-hydrogen-molecule scattering

    International Nuclear Information System (INIS)

    Armour, E.A.G.; Baker, D.J.

    1985-01-01

    The value of Zsub(eff), the effective number of electrons per molecule available to the positron for annihilation, is calculated for low-energy positron-hydrogen-molecule scattering using the scattering wavefunctions obtained in recent detailed ab initio calculations. The results are higher than those obtained in previous calculations but much lower than the experimental value. (author)

  9. Calculation of the Energy Dependence of Dosimeter Response to Ionizing Photons

    DEFF Research Database (Denmark)

    Miller, Arne; McLaughlin, W. L.

    1982-01-01

    Using a program in BASIC applied to a desk-top calculator, simplified calculations provide approximate energy dependence correction factors of dosimeter readings of absorbed dose according to Bragg-Gray cavity theories. Burlin's general cavity theory is applied in the present calculations, and ce...

  10. Calculations for nuclear data evaluation for Nb, Zr and W in the high energy region

    Energy Technology Data Exchange (ETDEWEB)

    Kitsuki, Hirohiko; Maruyama, Shin-ichi; Ishibashi, Kenji [Kyushu Univ., Fukuoka (Japan)

    1998-03-01

    Neutron total cross sections on Nb, Zr and W were calculated in the high energy region. In this calculation, we used the neutron optical-model potentials derived from those for proton incidence with introducing the symmetry term. Proton-induced activation yields for Nb and Zr was calculated by means of HETC/KFA2 and QMD plus SDM at incident energies up to 5 GeV. (author)

  11. MONTE CARLO CALCULATION OF THE ENERGY RESPONSE OF THE NARF HURST-TYPE FAST- NEUTRON DOSIMETER

    Energy Technology Data Exchange (ETDEWEB)

    De Vries, T. W.

    1963-06-15

    The response function for the fast-neutron dosimeter was calculated by the Monte Carlo technique (Code K-52) and compared with a calculation based on the Bragg-Gray principle. The energy deposition spectra so obtained show that the response spectra become softer with increased incident neutron energy ahove 3 Mev. The K-52 calculated total res nu onse is more nearly constant with energy than the BraggGray response. The former increases 70 percent from 1 Mev to 14 Mev while the latter increases 135 percent over this energy range. (auth)

  12. Ab initio calculation of molecular energies including parity violating interactions

    International Nuclear Information System (INIS)

    Bakasov, A.; Ha Taekyu; Quack, M.

    1995-01-01

    A new approach, RHF-CIS, based on the perturbation of the ground state RHF wave function by the CIS excitations, has been implemented for evaluation of energy of parity violating interaction in molecules, E pv . The earlier approach, RHF-SDE, was based on the perturbation of the RHF ground states by the single-determinant ''excitations'' (SDE). The results obtained show the dramatic difference between E pv values in the RHF-CIS framework and those in the RHF-SDE framework: the E pv values of the RHF-CIS formalism are more than one order of magnitude greater compared to the RHF-SDE formalism as well as the corresponding tensor components. The maximal total value obtained for hydrogen peroxide in the RHF-CIS framework is 3.661 X 10 -19 E H (DZ ** basis set) while the maximal E pv value for the RHF-SDE formalism is just 3.635 X 10 -20 E H (TZ basis set). It is remarkable that both in the RFH-CIS and in the RHF-SDE approaches the diagonal tensor components of E pv strictly follow the geometry of a molecule and are always different from zero at chiral conformations. The zeros of the total E pv at chiral geometries are now found to be the results of the interplay between the diagonal tensor components values. We have carried out exhaustive analysis of the RHF-SDE formalism and found that it is not sufficiently accurate for studies of E pv . To this end, we have completely reproduced the previous work, which has been done in the RHF-SDE frame-work, and developed it further, studying how the RHF-SDE results vary when changing size and quality of basis sets. This last resource does not save the RHF-SDE formalism for evaluations of E pv from the general failure. Packages of FORTRAN routines called ENWEAK/RHFSDE-93 and ENWEAK/RHFCIS-94 have been developed which run on top of an ab initio MO package. We used 6-31G and 6-31G**, DZ and DZ**, TZ and TZ**, and (10s, 6p,**) basis sets. We will discuss the importance of the present results for possible measurement of the parity

  13. Calculations of energy levels and lifetimes of low-lying states of barium and radium

    International Nuclear Information System (INIS)

    Dzuba, V. A.; Ginges, J. S. M.

    2006-01-01

    We use the configuration-interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are needed for the planning of measurements of parity- and time-invariance-violating effects which are strongly enhanced in this atom. Calculations for barium are used to control the accuracy of the calculations

  14. Application of wavelet scaling function expansion continuous-energy resonance calculation method to MOX fuel problem

    International Nuclear Information System (INIS)

    Yang, W.; Wu, H.; Cao, L.

    2012-01-01

    More and more MOX fuels are used in all over the world in the past several decades. Compared with UO 2 fuel, it contains some new features. For example, the neutron spectrum is harder and more resonance interference effects within the resonance energy range are introduced because of more resonant nuclides contained in the MOX fuel. In this paper, the wavelets scaling function expansion method is applied to study the resonance behavior of plutonium isotopes within MOX fuel. Wavelets scaling function expansion continuous-energy self-shielding method is developed recently. It has been validated and verified by comparison to Monte Carlo calculations. In this method, the continuous-energy cross-sections are utilized within resonance energy, which means that it's capable to solve problems with serious resonance interference effects without iteration calculations. Therefore, this method adapts to treat the MOX fuel resonance calculation problem natively. Furthermore, plutonium isotopes have fierce oscillations of total cross-section within thermal energy range, especially for 240 Pu and 242 Pu. To take thermal resonance effect of plutonium isotopes into consideration the wavelet scaling function expansion continuous-energy resonance calculation code WAVERESON is enhanced by applying the free gas scattering kernel to obtain the continuous-energy scattering source within thermal energy range (2.1 eV to 4.0 eV) contrasting against the resonance energy range in which the elastic scattering kernel is utilized. Finally, all of the calculation results of WAVERESON are compared with MCNP calculation. (authors)

  15. 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%....

  16. Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation

    Directory of Open Access Journals (Sweden)

    Koji Ogata

    2018-02-01

    Full Text Available The octanol–water partition coefficient (logPow is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logPow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆Gwater values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of logPow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted logPow values.

  17. Verification of the DUCT-III for calculation of high energy neutron streaming

    Energy Technology Data Exchange (ETDEWEB)

    Masukawa, Fumihiro; Nakano, Hideo; Nakashima, Hiroshi; Sasamoto, Nobuo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Tayama, Ryu-ichi; Handa, Hiroyuki; Hayashi, Katsumi [Hitachi Engineering Co., Ltd., Hitachi, Ibaraki (Japan); Hirayama, Hideo [High Energy Accelerator Research Organization, Tsukuba, Ibaraki (Japan); Shin, Kazuo [Kyoto Univ., Kyoto (Japan)

    2003-03-01

    A large number of radiation streaming calculations under a variety of conditions are required as a part of shielding design for a high energy proton accelerator facility. Since sophisticated methods are very time consuming, simplified methods are employed in many cases. For accuracy evaluation of a simplified code DUCT-III for high energy neutron streaming calculations, two kinds of benchmark problems based on the experiments were analyzed. Through comparison of the DUCT-III calculations with both the measurements and the sophisticated Monte Carlo calculations, DUCT-III was seen reliable enough for applying to the shielding design for the Intense Proton Accelerator Facility. (author)

  18. Verification of the DUCT-III for calculation of high energy neutron streaming

    CERN Document Server

    Masukawa, F; Hayashi, K; Hirayama, H; Nakano, H; Nakashima, H; Sasamoto, N; Shin, K; Tayama, R I

    2003-01-01

    A large number of radiation streaming calculations under a variety of conditions are required as a part of shielding design for a high energy proton accelerator facility. Since sophisticated methods are very time consuming, simplified methods are employed in many cases. For accuracy evaluation of a simplified code DUCT-III for high energy neutron streaming calculations, two kinds of benchmark problems based on the experiments were analyzed. Through comparison of the DUCT-III calculations with both the measurements and the sophisticated Monte Carlo calculations, DUCT-III was seen reliable enough for applying to the shielding design for the Intense Proton Accelerator Facility.

  19. 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

  20. Efficiency of free-energy calculations of spin lattices by spectral quantum algorithms

    International Nuclear Information System (INIS)

    Master, Cyrus P.; Yamaguchi, Fumiko; Yamamoto, Yoshihisa

    2003-01-01

    Ensemble quantum algorithms are well suited to calculate estimates of the energy spectra for spin-lattice systems. Based on the phase estimation algorithm, these algorithms efficiently estimate discrete Fourier coefficients of the density of states. Their efficiency in calculating the free energy per spin of general spin lattices to bounded error is examined. We find that the number of Fourier components required to bound the error in the free energy due to the broadening of the density of states scales polynomially with the number of spins in the lattice. However, the precision with which the Fourier components must be calculated is found to be an exponential function of the system size

  1. 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.

  2. 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.

  3. THE CALCULATION OF THE ENERGY RECOVERY ELECTRIFIED URBAN TRANSPORT DURING THE INSTALLATION DRIVE FOR TRACTION SUBSTATION

    Directory of Open Access Journals (Sweden)

    A. A. Sulim

    2014-01-01

    Full Text Available At present a great attention is paid to increasing of energy efficiency at operated electrified urban transport. Perspective direction for increasing energy efficiency at that type of transport is the application of regenerative braking. For additional increasing of energy efficiency there were suggested the use of capacitive drive on tires of traction substation. One of the main task is the analysis of energy recovery application  with drive and without it.These analysis demonstrated that the calculation algorithms don’t allow in the full volume to carry out calculations of amount and cost of energy recovery without drive and with it. That is why we see the current interest to this topic. The purpose of work is to create methods of algorithms calculation for definite amount and cost of consumed, redundant and recovery energy of electrified urban transport due to definite regime of motion on wayside. There is algorithm developed, which allow to calculate amount and cost of consumed, redundant and recovery energy of electrified urban transport on wayside during the installation capacitive drive at traction substation. On the basis of developed algorithm for the definite regime of wagon motion of subway there were fulfilled the example of energy recovery amount and its cost calculation, among them with limited energy intensity drive, when there are 4 trains on wayside simultaneously.

  4. The calculation of surface free energy based on embedded atom method for solid nickel

    International Nuclear Information System (INIS)

    Luo Wenhua; Hu Wangyu; Su Kalin; Liu Fusheng

    2013-01-01

    Highlights: ► A new solution for accurate prediction of surface free energy based on embedded atom method was proposed. ► The temperature dependent anisotropic surface energy of solid nickel was obtained. ► In isotropic environment, the approach does not change most predictions of bulk material properties. - Abstract: Accurate prediction of surface free energy of crystalline metals is a challenging task. The theory calculations based on embedded atom method potentials often underestimate surface free energy of metals. With an analytical charge density correction to the argument of the embedding energy of embedded atom method, an approach to improve the prediction for surface free energy is presented. This approach is applied to calculate the temperature dependent anisotropic surface energy of bulk nickel and surface energies of nickel nanoparticles, and the obtained results are in good agreement with available experimental data.

  5. Sustainable manufacturing by calculating the energy demand during turning of AISI 1045 steel

    Science.gov (United States)

    Nur, R.; Nasrullah, B.; Suyuti, M. A.; Apollo

    2018-01-01

    Sustainable development will become important issues for many fields, including production, industry, and manufacturing. In order to achieve sustainable development, industry should be able to perform of sustainable production processes and environmentally friendly. Therefore, there is need to minimize the energy demand in the machining process. This paper presents a calculation method of energy consumption in the machining process, especially turning process which calculated by summing the number of energy consumption, such as the electric energy consumed during the machining preparation, the electrical energy during the cutting processes, and the electrical energy to produce a cutting tool. A case study was performed on dry turning of mild carbon steel using coated carbide. This approach can be used to determine the total amount of electrical energy consumed in the specific machining process. It concluded that the energy consumption will be an increase for using the high cutting speed as well as for the feed rate was increased.

  6. Possible explanations for the gap between calculated and measured energy consumption of new houses

    DEFF Research Database (Denmark)

    Kragh, Jesper; Rose, Jørgen; Knudsen, Henrik N.

    2017-01-01

    The overall aim to reduce CO2 emissions has brought the energy requirements for new houses into focus. The question is whether the stepwise tightening of the energy requirements for new houses has had the expected impact on the actual realized energy consumption. In the news media, headlines...... at regular intervals state that new houses do not perform as expected with regard to energy consumption based on a simple comparison to the building class (energy frame). The gap is sometimes explained by a higher indoor temperature than used in the standard calculation or more generally by resident...... data show that a significant share of the houses consumes more energy in a simple comparison with the theoretical energy frame based on standard assumptions. The objective of the study was to find and evaluate possible explanations/reasons for this gap between the theoretical calculated energy demand...

  7. 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.

  8. High energy ion range and deposited energy calculation using the Boltzmann-Fokker-Planck splitting of the Boltzmann transport equation

    International Nuclear Information System (INIS)

    Mozolevski, I.E.

    2001-01-01

    We consider the splitting of the straight-ahead Boltzmann transport equation in the Boltzmann-Fokker-Planck equation, decomposing the differential cross-section into a singular part, corresponding to small energy transfer events, and in a regular one, which corresponds to large energy transfer. The convergence of implantation profile, nuclear and electronic energy depositions, calculated from the Boltzmann-Fokker-Planck equation, to the respective exact distributions, calculated from Monte-Carlo method, was exanimate in a large-energy interval for various values of splitting parameter and for different ion-target mass relations. It is shown that for the universal potential there exists an optimal value of splitting parameter, for which range and deposited energy distributions, calculated from the Boltzmann-Fokker-Planck equation, accurately approximate the exact distributions and which minimizes the computational expenses

  9. 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.)

  10. Calculated microdose spectra for intermediate energy neutrons (1 to 100 keV)

    International Nuclear Information System (INIS)

    Al-Affan, I.A.M.; Watt, D.E.

    1983-01-01

    Basic formulae for calculation of energy deposition events due to insiders, starters, stoppers and crossers, using the continuous slowing down approximation have been modified to allow for the enhanced energy deposition in spherical volumes due to elastic scattering interactions which reduce the penetration depth of the charged particle recoils. Energy deposition spectra have been obtained for energies of 1, 10, 50, 100 keV in 0.2 μm and 1 μm tissue-equivalent spheres. From these, frequency and dose distributions in lineal energy and in specific energy density have been calculated. Also calculated for different neutron energies are values of zeta, the energy average of event size, as a function of the diameter of the sensitive site. The structure of the energy event distributions can be interpreted in terms of the basic physics. The effect of the modifications to the basic formulae is to increase the number of energy deposition events due to insiders and to decrease the number of starters, stoppers and crossers. The degree of the effect increases with decreasing neutron energy, increasing sphere size, and the change is most significant for low energy deposition events. (author)

  11. Calculated microdose spectra for intermediate energy neutrons (1 to 100 keV)

    Energy Technology Data Exchange (ETDEWEB)

    Al-Affan, I.A.M.; Watt, D.E. (Dundee Univ. (UK). Dept. of Medical Biophysics); Colautti, P.; Talpo, G. (Laboratori Nazionali dell' Infn, 35020, Legnaro (Padova) (Italy))

    1983-01-01

    Basic formulae for calculation of energy deposition events due to insiders, starters, stoppers and crossers, using the continuous slowing down approximation have been modified to allow for the enhanced energy deposition in spherical volumes due to elastic scattering interactions which reduce the penetration depth of the charged particle recoils. Energy deposition spectra have been obtained for energies of 1, 10, 50, 100 keV in 0.2 ..mu..m and 1 ..mu..m tissue-equivalent spheres. From these, frequency and dose distributions in lineal energy and in specific energy density have been calculated. Also calculated for different neutron energies are values of zeta, the energy average of event size, as a function of the diameter of the sensitive site. The structure of the energy event distributions can be interpreted in terms of the basic physics. The effect of the modifications to the basic formulae is to increase the number of energy deposition events due to insiders and to decrease the number of starters, stoppers and crossers. The degree of the effect increases with decreasing neutron energy, increasing sphere size, and the change is most significant for low energy deposition events.

  12. Calculating systems-scale energy efficiency and net energy returns: A bottom-up matrix-based approach

    International Nuclear Information System (INIS)

    Brandt, Adam R.; Dale, Michael; Barnhart, Charles J.

    2013-01-01

    In this paper we expand the work of Brandt and Dale (2011) on ERRs (energy return ratios) such as EROI (energy return on investment). This paper describes a “bottom-up” mathematical formulation which uses matrix-based computations adapted from the LCA (life cycle assessment) literature. The framework allows multiple energy pathways and flexible inclusion of non-energy sectors. This framework is then used to define a variety of ERRs that measure the amount of energy supplied by an energy extraction and processing pathway compared to the amount of energy consumed in producing the energy. ERRs that were previously defined in the literature are cast in our framework for calculation and comparison. For illustration, our framework is applied to include oil production and processing and generation of electricity from PV (photovoltaic) systems. Results show that ERR values will decline as system boundaries expand to include more processes. NERs (net energy return ratios) tend to be lower than GERs (gross energy return ratios). External energy return ratios (such as net external energy return, or NEER (net external energy ratio)) tend to be higher than their equivalent total energy return ratios. - Highlights: • An improved bottom-up mathematical method for computing net energy return metrics is developed. • Our methodology allows arbitrary numbers of interacting processes acting as an energy system. • Our methodology allows much more specific and rigorous definition of energy return ratios such as EROI or NER

  13. Discrete lattice plane broken bond interfacial energy calculations and the use of the dividing surface concept

    International Nuclear Information System (INIS)

    Ramanujan, R.V.

    2003-01-01

    The concept of the dividing surface has been extensively used to define the relationships between thermodynamic quantities at the interface between two phases; it is also useful in calculations of interfacial energy (γ). However, in the original formulation, the two phases are continuum phases, the atomistic nature of the interface was not considered. It is, therefore, useful to examine the use of the dividing surface in the context of atomistic interfacial energy calculations. The case of a planar fcc:hcp interface is considered and the dividing surface positions which are useful in atomistic interfacial energy calculations are stated, one position equates γ to the excess internal energy, the other position allows us to use the Gibbs adsorption equation. An example of a calculation using the convenient dividing surface positions is presented

  14. First-principles calculations of the vacancy formation energy in transition and noble metals

    DEFF Research Database (Denmark)

    Korzhavyi, P.A.; Abrikosov, Igor A.; Johansson, Börje

    1999-01-01

    approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation...

  15. Efficiency calculations for the direct energy conversion system of the Cadarache neutral beam injectors

    International Nuclear Information System (INIS)

    White, R.C.

    1988-01-01

    A prototype energy conversion system is presently in operation at Cadarache, France. Such a device is planned for installation on each six neutral beam injectors for use in the Tore Supra experiment in 1989. We present calculations of beam performance that may influence design considerations. The calculations are performed with the DART charged particle beam code. We investigate the effects of cold plasma, direct energy conversion and neutral beam production. 4 refs., 6 figs., 4 tabs

  16. Window Energy Rating System and Calculation of Energy Performance of Windows

    DEFF Research Database (Denmark)

    Laustsen, Jacob Birck; Svendsen, Svend

    The goal of reducing the energy consumption in buildings is the background for the introduction of an energy rating system of fenestration products in Denmark. The energy rating system requires that producers declare, among other things, the heat loss coefficient, U, and the total solar energy...... development, e.g. when the resulting effects of a reduced frame area are evaluated....

  17. Gamma-point lattice free energy estimates from O(1) force calculations

    DEFF Research Database (Denmark)

    Voss, Johannes; Vegge, Tejs

    2008-01-01

    We present a new method for estimating the vibrational free energy of crystal (and molecular) structures employing only a single force calculation, for a particularly displaced configuration, in addition to the calculation of the ground state configuration. This displacement vector is the sum...

  18. Specification and comparative calculation of enthalpies and Gibbs formation energies of anhydrous lanthanide nitrates

    International Nuclear Information System (INIS)

    Del' Pino, Kh.; Chukurov, P.M.; Drakin, S.I.

    1980-01-01

    Analyzed are the results of experimental depermination of formation enthalpies of waterless nitrates of lanthane cerium, praseodymium, neodymium and samarium. Using method of comparative calculation computed are enthalpies of formation of waterless lanthanide and yttrium nitrates. Calculated values of enthalpies and Gibbs energies of waterless lanthanide nitrate formation are tabulated

  19. Calculating the energy spectrum of neutrons from tritium target of the NG-150 type generator

    International Nuclear Information System (INIS)

    Bortash, A.I.; Kuznetsov, V.S.

    1987-01-01

    Calculation procedure of neutron spectra yielding from the NG-150 generator target chamber with regard to deutron moderation is suggested. Using the suggested procedure, neutron spectra for different escape angles formed in the tritium target are calculated. The spectrum of neutrons scattered in cooling water is calculated. The mean energy of neutrons escaping at the angle of 0 deg equalling 14.5 MeV is obtained

  20. 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)

  1. Calculation of embodied energy in Sino-USA trade: 1997–2011

    International Nuclear Information System (INIS)

    Yang, Ranran; Long, Ruyin; Yue, Ting; Shi, Haihong

    2014-01-01

    In order to find efficient trade measures to reduce China's energy consumption and to provide theoretical support for the climate talks between China and America, we investigate the impact of Sino-USA trade on energy consumption from the perspective of embodied energy. An Environmental Input–Output Life Cycle Assessment (EIO-LCA) model was established to calculate the total energy consumption coefficient, the direct consumption coefficient and the complete consumption coefficient of the sectors of the national economies of China and America. After taking into consideration the data of every sector of the national economy in Sino-USA trade, energy embodied in the import and export trade between China and America was calculated to verify the real energy flows in Sino-USA trade. The research results suggest the following: China is the net exporter of embodied energy in Sino-USA trade, and coal, crude oil and natural gas are the major components. In 1997–2011, the net exports of China's embodied energy totaled 1523,082,200 t of standard coal, the amount of China's energy consumption increased by 895,527,900 t of standard coal, and America's energy consumption decreased by 11,871,200 t of standard coal as a result of Sino-USA trade. On this basis, corresponding policies and recommendations are proposed. - Highlights: • An EIO-LCA model is established to examine China's embodied energy in Sino-USA trade. • Embodied energy is calculated from the perspective of energy sources. • China is found to be the net exporter of embodied energy in Sino-USA trade. • Coal, crude oil and natural gas are the major components of China's net embodied energy exports. • China's energy consumption has increased and America's has shifted to China in Sino-USA trade

  2. 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.

  3. Computational Chemistry Laboratory: Calculating the Energy Content of Food Applied to a Real-Life Problem

    Science.gov (United States)

    Barbiric, Dora; Tribe, Lorena; Soriano, Rosario

    2015-01-01

    In this laboratory, students calculated the nutritional value of common foods to assess the energy content needed to answer an everyday life application; for example, how many kilometers can an average person run with the energy provided by 100 g (3.5 oz) of beef? The optimized geometries and the formation enthalpies of the nutritional components…

  4. Incorporating the effect of ionic strength in free energy calculations using explicit ions

    NARCIS (Netherlands)

    Donnini, S; Mark, AE; Juffer, AH; Villa, Alessandra

    2005-01-01

    The incorporation of explicit ions to mimic the effect of ionic strength or to neutralize the overall charge on a system in free energy calculations using molecular dynamics simulations is investigated. The difference in the free energy of hydration between two triosephosphate isomerase inhibitors

  5. Zero-point energy constraint in quasi-classical trajectory calculations.

    Science.gov (United States)

    Xie, Zhen; Bowman, Joel M

    2006-04-27

    A method to constrain the zero-point energy in quasi-classical trajectory calculations is proposed and applied to the Henon-Heiles system. The main idea of this method is to smoothly eliminate the coupling terms in the Hamiltonian as the energy of any mode falls below a specified value.

  6. CSA C873 Building Energy Estimation Methodology - A simplified monthly calculation for quick building optimization

    NARCIS (Netherlands)

    Legault, A.; Scott, L.; Rosemann, A.L.P.; Hopkins, M.

    2014-01-01

    CSA C873 Building Energy Estimation Methodology (BEEM) is a new series of (10) standards that is intended to simplify building energy calculations. The standard is based upon the German DIN Standard 18599 that has 8 years of proven track record and has been modified for the Canadian market. The BEEM

  7. Calculation of isotopic mass and energy production by a matrix operator method

    International Nuclear Information System (INIS)

    Lee, C.E.

    1976-08-01

    The Volterra method of the multiplicative integral is used to determine the isotopic density, mass, and energy production in linear systems. The solution method, assumptions, and limitations are discussed. The method allows a rapid accurate calculation of the change in isotopic density, mass, and energy production independent of the magnitude of the time steps, production or decay rates, or flux levels

  8. A calculation of internal kinetic energy and polarizability of compressed argon from the statistical atom model

    NARCIS (Netherlands)

    Seldam, C.A. ten; Groot, S.R. de

    1952-01-01

    From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of

  9. REFINED ALGORITHMS OF ELECTRICAL ENERGY LOSSES CALCULATION IN 0,38 KV NETWORKS IN REAL TIME

    Directory of Open Access Journals (Sweden)

    Miroshnyk A.

    2010-08-01

    Full Text Available An approach for closer definition of electrical energy losses size in air lines due to the accounting of environment temperature influence and flowing current size on the wire resistance is offered. Multifunctional microprocessor devices for energy losses calculation are elaborated.

  10. Methodology to Calculate the Costs of a Floating Offshore Renewable Energy Farm

    Directory of Open Access Journals (Sweden)

    Laura Castro-Santos

    2016-04-01

    Full Text Available This paper establishes a general methodology to calculate the life-cycle cost of floating offshore renewable energy devices, applying it to wave energy and wind energy devices. It is accounts for the contributions of the six main phases of their life-cycle: concept definition, design and development, manufacturing, installation, exploitation and dismantling, the costs of which have been defined. Moreover, the energy produced is also taken into account to calculate the Levelized Cost of Energy of a floating offshore renewable energy farm. The methodology proposed has been applied to two renewable energy devices: a floating offshore wave energy device and a floating offshore wind energy device. Two locations have been considered: Aguçadoura and São Pedro de Moel, both in Portugal. Results indicate that the most important cost in terms of the life-cycle of a floating offshore renewable energy farm is the exploitation cost, followed by the manufacturing and the installation cost. In addition, the best area in terms of costs is the same independently of the type of floating offshore renewable energy considered: Aguçadoura. However, the results in terms of Levelized Cost of Energy are different: Aguçadoura is better when considering wave energy technology and the São Pedro de Moel region is the best option when considering floating wind energy technology. The method proposed aims to give a direct approach to calculate the main life-cycle cost of a floating offshore renewable energy farm. It helps to assess its feasibility and evaluating the relevant characteristics that influence it the most.

  11. Calculation of the Coulomb nuclear energy for the 1fsub(7/2) shell

    International Nuclear Information System (INIS)

    Kaminski, V.A.; Shpikovski, S.

    1980-01-01

    Calculated was the Coulomb energy for nuclei with half-filled 1fsub(7/2) shell i.e. for configurations, where quasiparticle basis can serve as a total basis for precise calculations. Presented are calculation results of vector and tensor components of the Coulomb energy for Ca-Se-Ti-V isobaric pairs, as well as experimental and theoretical values for the Coulomb displacements. To estimate the Coulomb energies used were wave functions of a Hamiltonian taking account of pair and quadrupole interactions. There is good agreement with experimental data. Quasiparticle consideration is useful for calculating matrix elements of half-filled shells and for the cases of such an isospin value, where the technique of genealogical coefficients becomes extremely cumbersome

  12. 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.

  13. 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

  14. Calculation of energy transfer by fission fragments from plane uranium layer to thin wire

    International Nuclear Information System (INIS)

    Pikulev, A.A.

    2006-01-01

    Energy transfer from a flat fissile uranium slab to a fine wire via fission fragments is calculated. The rate of energy transfer versus the thicknesses of the slab and protecting aluminum film, as well as the wire-slab gap, is found. An expression for the absorption coefficient of the wire is derived, and the effect the thickness of the wire has on the energy transfer process is studied. The amount of the edge effect for a finite-size uranium slab is demonstrated with calculations for vacuum conditions and for argon under a pressure of 0.25 atm [ru

  15. Accuracy estimation for intermediate and low energy neutron transport calculation with Monte Carlo code MCNP

    International Nuclear Information System (INIS)

    Kotegawa, Hiroshi; Sasamoto, Nobuo; Tanaka, Shun-ichi

    1987-02-01

    Both ''measured radioactive inventory due to neutron activation in the shield concrete of JPDR'' and ''measured intermediate and low energy neutron spectra penetrating through a graphite sphere'' are analyzed using a continuous energy model Monte Carlo code MCNP so as to estimate calculational accuracy of the code for neutron transport in thermal and epithermal energy regions. Analyses reveal that MCNP calculates thermal neutron spectra fairly accurately, while it apparently over-estimates epithermal neutron spectra (of approximate 1/E distribution) as compared with the measurements. (author)

  16. Energy-depth relation of electrons in bulk targets by Monte-Carlo calculations

    International Nuclear Information System (INIS)

    Gaber, M.; Fitting, H.J.

    1984-01-01

    Monte-Carlo calculations are used to calculate the energy of penetrating electrons as a function of the depth in thick targets of Ti, Fe, Cu, As, In, and Au. It is shown that the mean energy ratio anti E(z)/E 0 decays exponentially with depth z and depends on the backscattering coefficient eta/sub B/ of the bulk material and the maximum range R(E 0 ) of the primary electrons with initial energy E 0 . Thereby a normalized plot anti E/E 0 as a function of the reduced depth z/R becomes possible. (author)

  17. Calculating energy and labor impacts of capital readjustments due to changes in personal consumption. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Pleszkun, A.R.

    1979-05-01

    Previous work on the energy and labor impacts of energy-consumption policies has included the effect of respending of money saved, but not the capital implications of this respending. Here the capital effects are fully accounted for, and turn out to be negligible for a specified conservation scenario and a specified capital expansion model (..delta..C = kC). The robustness of this conclusion is discussed. The implication is that inclusion of only the respending effect is adequate for calculating energy and labor impacts and provides an accuracy to within +- 1% of the total impacts. Operationally, this result obviates the requirement for detailed and expensive calculations.

  18. 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

  19. The calculations of small molecular conformation energy differences by density functional method

    Science.gov (United States)

    Topol, I. A.; Burt, S. K.

    1993-03-01

    The differences in the conformational energies for the gauche (G) and trans(T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with geometry optimization using different sets of calculation parameters. It is shown that in the contrast to Hartree—Fock methods, density functional calculations reproduce the correct sign and value of the gauche effect for 1,2-difluoroethane and energy difference for both conformers of inositol. The results of normal vibrational analysis for1,2-difluoroethane showed that harmonic frequencies calculated in LDF approximation agree with experimental data with the accuracy typical for scaled large basis set Hartree—Fock calculations.

  20. Faddeev and Glauber calculations at intermediate energies in a model for n+d scattering

    International Nuclear Information System (INIS)

    Elster, Ch.; Lin, T.; Gloeckle, W.; Jeschonnek, S.

    2008-01-01

    Obtaining cross sections for nuclear reactions at intermediate energies based on the Glauber formulation has a long tradition. Only recently the energy regime of a few hundred MeV has become accessible to ab initio Faddeev calculations of three-body scattering. In order to go to higher energies, the Faddeev equation for three-body scattering is formulated and directly solved without employing a partial wave decomposition. In the simplest form the Faddeev equation for interacting scalar particles is a three-dimensional integral equation in five variables, from which the total cross section, the cross sections for elastic scattering and breakup reactions, as well as differential cross sections are obtained. The same observables are calculated based on the Glauber formulation. The first order Glauber calculation and the Glauber rescattering corrections are compared in detail with the corresponding terms of the Faddeev multiple scattering series for projectile energies between 100 MeV and 2 GeV

  1. Free Energy Minimization Calculation of Complex Chemical Equilibria. Reduction of Silicon Dioxide with Carbon at High Temperature.

    Science.gov (United States)

    Wai, C. M.; Hutchinson, S. G.

    1989-01-01

    Discusses the calculation of free energy in reactions between silicon dioxide and carbon. Describes several computer programs for calculating the free energy minimization and their uses in chemistry classrooms. Lists 16 references. (YP)

  2. Accurate calculation of conformational free energy differences in explicit water: the confinement-solvation free energy approach.

    Science.gov (United States)

    Esque, Jeremy; Cecchini, Marco

    2015-04-23

    The calculation of the free energy of conformation is key to understanding the function of biomolecules and has attracted significant interest in recent years. Here, we present an improvement of the confinement method that was designed for use in the context of explicit solvent MD simulations. The development involves an additional step in which the solvation free energy of the harmonically restrained conformers is accurately determined by multistage free energy perturbation simulations. As a test-case application, the newly introduced confinement/solvation free energy (CSF) approach was used to compute differences in free energy between conformers of the alanine dipeptide in explicit water. The results are in excellent agreement with reference calculations based on both converged molecular dynamics and umbrella sampling. To illustrate the general applicability of the method, conformational equilibria of met-enkephalin (5 aa) and deca-alanine (10 aa) in solution were also analyzed. In both cases, smoothly converged free-energy results were obtained in agreement with equilibrium sampling or literature calculations. These results demonstrate that the CSF method may provide conformational free-energy differences of biomolecules with small statistical errors (below 0.5 kcal/mol) and at a moderate computational cost even with a full representation of the solvent.

  3. Comparison between calculation and measurement of energy deposited by 800 MeV protons

    International Nuclear Information System (INIS)

    Loewe, W.E.

    1980-01-01

    The High Energy Transport Code, HETC, was obtained from the Radiation Shielding Information Center (RSIC) at Oak Ridge National Laboratory and altered as necessary to run on a CDC 7600 using the LTSS software in use at LLNL. HETC was then used to obtain calculated estimates of energy deposited, for comparison with a series of benchmark experiments done by LLNL. These experiments used proton beams of various energies incident on well-defined composite targets in good geometry. In this report, two aspects of the comparison between calculated and experimental energy depositions from an 800 MeV proton beam are discussed. Both aspects involve the fact that workers at SAI had previously used their version of HETC to calculate this experiment and reported their comparison with the measured data. The first aspect addressed is that their calculated data and LLNL calculations do not agree, suggesting an error in the conversion process from the RSIC code. The second aspect is not independent of the first, but is of sufficient importance to merit separate emphasis. It is that the SAI calculations agree well with experiments at the detector plate located some distance from the shower plate, whereas the LLNL calculations show a clearcut discrepancy there in comparison with the experiment. A contract was let in January 1980 by LLNL with SAI in order to obtain full details on the two cited aspects of the comparison between calculated and experimental energy depositions from an 800 MeV proton beam. The ensuing discussion is based on the final report of that contracted work

  4. AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations.

    Science.gov (United States)

    Ramadoss, Vijayaraj; Dehez, François; Chipot, Christophe

    2016-06-27

    Computation of the free-energy changes that underlie molecular recognition and association has gained significant importance due to its considerable potential in drug discovery. The massive increase of computational power in recent years substantiates the application of more accurate theoretical methods for the calculation of binding free energies. The impact of such advances is the application of parent approaches, like computational alanine scanning, to investigate in silico the effect of amino-acid replacement in protein-ligand and protein-protein complexes, or probe the thermostability of individual proteins. Because human effort represents a significant cost that precludes the routine use of this form of free-energy calculations, minimizing manual intervention constitutes a stringent prerequisite for any such systematic computation. With this objective in mind, we propose a new plug-in, referred to as AlaScan, developed within the popular visualization program VMD to automate the major steps in alanine-scanning calculations, employing free-energy perturbation as implemented in the widely used molecular dynamics code NAMD. The AlaScan plug-in can be utilized upstream, to prepare input files for selected alanine mutations. It can also be utilized downstream to perform the analysis of different alanine-scanning calculations and to report the free-energy estimates in a user-friendly graphical user interface, allowing favorable mutations to be identified at a glance. The plug-in also assists the end-user in assessing the reliability of the calculation through rapid visual inspection.

  5. Extended wave-packet model to calculate energy-loss moments of protons in matter

    Science.gov (United States)

    Archubi, C. D.; Arista, N. R.

    2017-12-01

    In this work we introduce modifications to the wave-packet method proposed by Kaneko to calculate the energy-loss moments of a projectile traversing a target which is represented in terms of Gaussian functions for the momentum distributions of electrons in the atomic shells. These modifications are introduced using the Levine and Louie technique to take into account the energy gaps corresponding to the different atomic levels of the target. We use the extended wave-packet model to evaluate the stopping power, the energy straggling, the inverse mean free path, and the ionization cross sections for protons in several targets, obtaining good agreements for all these quantities on an extensive energy range that covers low-, intermediate-, and high-energy regions. The extended wave-packet model proposed here provides a method to calculate in a very straightforward way all the significant terms of the inelastic interaction of light ions with any element of the periodic table.

  6. Measurements and Monte Carlo calculations of photon energy distributions in MAYAK PA workplaces

    International Nuclear Information System (INIS)

    Smetanin, M.; Vasilenko, E.; Semenov, M.; Xanthos, S.; Takoudis, G.; Clouvas, A.; Silva, J.; Potiriadis, C.

    2008-01-01

    Photon energy distributions were measured in different workplaces of the Mayak Production Association (MPA), which was the first plutonium production plant in the former Soviet Union. In situ gamma spectrometry measurements were performed with a portable germanium detector. The spectral stripping method is used for the conversion of the in situ gamma-ray spectra to photon fluence rate energy distribution. This method requires the simulation of the portable germanium detector, which has been performed based on the MCNP code of Los Alamos. Measured photon fluence rate energy distributions were compared with calculated photon energy distributions (with the MCNP code) in two different workplaces: in the first workplace the geometry exposure was known. On the contrary, in the second workplace, as in most workplaces of MPA, the exposure geometry was unknown. The results obtained from the comparison between the experimental and calculated photon fluence rate energy distributions are presented and discussed. (authors)

  7. Calculation of the atomic states energies in the Thomas - Fermi approximation

    Directory of Open Access Journals (Sweden)

    S. N. Fedotkin

    2017-12-01

    Full Text Available A method for calculating the energies of levels for many-electron neutral atoms is proposed. In this case, in addition to the Coulomb field of the nucleus, an important contribution to the energy is connected with the interaction between the electrons. This interaction is taken into account approximately by perturbation theory in the framework of the Thomas - Fermi statistical model. Using the Taytz approximation for the mean potential the analytical expressions for the energies of s-states are obtained with principal quantum numbers n = 1, 2, 3, 4. The energies are calculated for the nuclear charges in the interval 1 < Z ≤ 100. A good agreement with the experimental values of the energies was obtained.

  8. Calculation of the Local Free Energy Landscape in the Restricted Region by the Modified Tomographic Method.

    Science.gov (United States)

    Chen, Changjun

    2016-03-31

    The free energy landscape is the most important information in the study of the reaction mechanisms of the molecules. However, it is difficult to calculate. In a large collective variable space, a molecule must take a long time to obtain the sufficient sampling during the simulation. To save the calculation quantity, decreasing the sampling region and constructing the local free energy landscape is required in practice. However, the restricted region in the collective variable space may have an irregular shape. Simply restricting one or more collective variables of the molecule cannot satisfy the requirement. In this paper, we propose a modified tomographic method to perform the simulation. First, it divides the restricted region by some hyperplanes and connects the centers of hyperplanes together by a curve. Second, it forces the molecule to sample on the curve and the hyperplanes in the simulation and calculates the free energy data on them. Finally, all the free energy data are combined together to form the local free energy landscape. Without consideration of the area outside the restricted region, this free energy calculation can be more efficient. By this method, one can further optimize the path quickly in the collective variable space.

  9. 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.

  10. The calculation of nucleus-nucleus interaction cross sections at high energy in the Glauber approach

    International Nuclear Information System (INIS)

    Gal'perin, A.G.; Uzhinskij, V.V.

    1994-01-01

    Total, inelastic and elastic cross sections of nucleus-nucleus (AA)-interactions at high energy (HE) are calculated on the base of Glauber approach. The calculation scheme is realized as a set of routines. The statistical average method is used in calculations. Program runs in an interactive regime. User is prompted about charge and mass numbers of nuclei and NN-interaction characters at the energy he is interested in: total cross section, the slope parameter of differential cross section of elastic scattering and ratio of real part to imaginary part of elastic scattering amplitude at zero momentum transfer. These data can be extracted from proper compilations. Results of calculations are displayed and are written on user defined output file. The program runs on PC. 21 refs., 1 tab

  11. Relativistic deformed mean-field calculation of binding energy differences of mirror nuclei

    International Nuclear Information System (INIS)

    Koepf, W.; Barreiro, L.A.

    1996-01-01

    Binding energy differences of mirror nuclei for A=15, 17, 27, 29, 31, 33, 39 and 41 are calculated in the framework of relativistic deformed mean-field theory. The spatial components of the vector meson fields and the photon are fully taken into account in a self-consistent manner. The calculated binding energy differences are systematically smaller than the experimental values and lend support to the existence of the Okamoto-Nolen-Schiffer anomaly found decades ago in nonrelativistic calculations. For the majority of the nuclei studied, however, the results are such that the anomaly is significantly smaller than the one obtained within state-of-the-art nonrelativistic calculations. (author). 35 refs

  12. Extrapolation procedures for calculating high-temperature gibbs free energies of aqueous electrolytes

    International Nuclear Information System (INIS)

    Tremaine, P.R.

    1979-01-01

    Methods for calculating high-temprature Gibbs free energies of mononuclear cations and anions from room-temperature data are reviewed. Emphasis is given to species required for oxide solubility calculations relevant to mass transport situations in the nuclear industry. Free energies predicted by each method are compared to selected values calculated from recently reported solubility studies and other literature data. Values for monatomic ions estimated using the assumption anti C 0 p(T) = anti C 0 p(298) agree best with experiment to 423 K. From 423 K to 523 K, free energies from an electrostatic model for ion hydration are more accurate. Extrapolations for hydrolyzed species are limited by a lack of room-temperature entropy data and expressions for estimating these entropies are discussed. (orig.) [de

  13. Calculation of neutron and gamma ray energy spectra for fusion reactor shield design: comparison with experiment

    International Nuclear Information System (INIS)

    Santoro, R.T.; Alsmiller, R.G. Jr.; Barnes, J.M.; Chapman, G.T.

    1980-08-01

    Integral experiments that measure the transport of approx. 14 MeV D-T neutrons through laminated slabs of proposed fusion reactor shield materials have been carried out. Measured and calculated neutron and gamma ray energy spectra are compared as a function of the thickness and composition of stainless steel type 304, borated polyethylene, and Hevimet (a tungsten alloy), and as a function of detector position behind these materials. The measured data were obtained using a NE-213 liquid scintillator using pulse-shape discrimination methods to resolve neutron and gamma ray pulse height data and spectral unfolding methods to convert these data to energy spectra. The calculated data were obtained using two-dimensional discrete ordinates radiation transport methods in a complex calculational network that takes into account the energy-angle dependence of the D-T neutrons and the nonphysical anomalies of the S/sub n/ method

  14. Annotated references on shielding experiment and calculation of high energy particles

    International Nuclear Information System (INIS)

    Hirayama, H.; Ban, S.; Nakamura, T.

    1990-12-01

    The literature on shielding experiment and calculation of high energy particles above 20 MeV has been surveyed. The survey covers thirteen journals, from 1965 up to 1989. For each paper, applicable information is listed on type and energy of the projectile, the accelerator used, composition and thickness of the target and shielding materials, shielding geometry, the experimental and calculational methods, and the quantities obtained. The references on shielding experiment and on shielding calculation are accessed through two indices which list the projectile-target and shielding material combination, shielding geometry and the projectile energy range. The literature on neutron, photon and hadron production from thick target bombarded by charged particles has been surveyed mainly from 1984 as a complement of the previous work. (author)

  15. 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)

  16. Calculating economy-wide energy intensity decline rate: The role of sectoral output and energy shares

    International Nuclear Information System (INIS)

    Baksi, Soham; Green, Chris

    2007-01-01

    We specify formulas for computing the rate of decline in economy-wide energy intensity by aggregating its two determinants-technical efficiency improvements in the various sectors of the economy, and shifts in economic activity among these sectors. The formulas incorporate the interdependence between sectoral shares, and establish a one-to-one relation between sectoral output and energy shares. This helps to eliminate future energy intensity decline scenarios which involve implausible values of either sectoral share. An illustrative application of the formulas is provided, using within-sector efficiency improvement estimates suggested by Lightfoot-Green and Harvey

  17. Analytic calculation of depolarization due to large energy spread in high-energy electron storage rings

    International Nuclear Information System (INIS)

    Buon, J.

    1989-08-01

    A new semiclassical and stochastic model of spin diffusion is used to obtain numerical predictions for depolarization enhancement due to beam energy spread. It confirms the results of previous models for the synchrotron sidebands of spin resonances. A satisfactory agreement is obtained with the width of a synchrotron satellite observed at SPEAR. For HERA, TRISTAN, and LEP at Z 0 energy, the depolarization enhancement is of the order of a few units and increases very rapidly with the energy spread. Large reduction of polarization degree is expected in these rings

  18. Atomic structure calculation of energy levels and oscillator strengths in Ti ion, 2

    International Nuclear Information System (INIS)

    Ishii, Keishi

    1983-10-01

    Energy levels and oscillator strengths are calculated for 3s-3p and 3p-3d transition arrays in Ti X, isoelectronic to Al I. The energy levels are obtained by the Slater-Condon theory of atomic structure, including explicitly the strong configuration interactions. The results are presented both in numerical tables and in diagrams. In the tables, the observed data are included for comparison, where available. The calculated weighted oscillator strengths (gf-value) are also displayed in figures, where the weighted oscillator strengths are plotted as a function of wavelength. (author)

  19. Calculation of the fifth atomic energy research dynamic benchmark with APROS

    International Nuclear Information System (INIS)

    Puska Eija Karita; Kontio Harii

    1998-01-01

    The band-out presents the model used for calculation of the fifth atomic energy research dynamic benchmark with APROS code. In the calculation of the fifth atomic energy research dynamic benchmark the three-dimensional neutronics model of APROS was used. The core was divided axially into 20 nodes according to the specifications of the benchmark and each six identical fuel assemblies were placed into one one-dimensional thermal hydraulic channel. The five-equation thermal hydraulic model was used in the benchmark. The plant process and automation was described with a generic WWER-440 plant model created by IVO Power Engineering Ltd. - Finland. (Author)

  20. Calculation of thermal-diffusion coefficients from plane-wave fluctuations in the heat energy density

    International Nuclear Information System (INIS)

    Palmer, B.J.

    1994-01-01

    A method to calculate the thermal diffusivity D T from spontaneous fluctuations in the local heat energy density is presented. Calculations of the thermal diffusivity are performed for the Lennard-Jones fluid, carbon dioxide, and water. The results for the Lennard-Jones fluid are in agreement with calculations of the thermal conductivity using Green-Kubo relations and nonequilibrium molecular-dynamics techniques. The results for carbon dioxide and water give thermal diffusivities within a factor of 2 of the experimental values

  1. Development of continuous energy Monte Carlo burn-up calculation code MVP-BURN

    International Nuclear Information System (INIS)

    Okumura, Keisuke; Nakagawa, Masayuki; Sasaki, Makoto

    2001-01-01

    Burn-up calculations based on the continuous energy Monte Carlo method became possible by development of MVP-BURN. To confirm the reliably of MVP-BURN, it was applied to the two numerical benchmark problems; cell burn-up calculations for High Conversion LWR lattice and BWR lattice with burnable poison rods. Major burn-up parameters have shown good agreements with the results obtained by a deterministic code (SRAC95). Furthermore, spent fuel composition calculated by MVP-BURN was compared with measured one. Atomic number densities of major actinides at 34 GWd/t could be predicted within 10% accuracy. (author)

  2. Ab initio calculations on collisions of low energy electrons with polyatomic molecules

    International Nuclear Information System (INIS)

    Rescigno, T.N.

    1991-01-01

    The Kohn variational method is one of simplest, and oldest, techniques for performing scattering calculations. Nevertheless, a number of formal problems, as well as practical difficulties associated with the computation of certain required matrix elements, delayed its application to electron--molecule scattering problems for many years. This paper will describe the recent theoretical and computational developments that have made the ''complex'' Kohn variational method a practical tool for carrying out calculations of low energy electron--molecule scattering. Recent calculations on a number of target molecules will also be summarized. 41 refs., 7 figs

  3. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Shamim, Md; Harbola, Manoj K, E-mail: sami@iitk.ac.i, E-mail: mkh@iitk.ac.i [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)

    2010-11-14

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  4. Application of an excited state LDA exchange energy functional for the calculation of transition energy of atoms within time-independent density functional theory

    International Nuclear Information System (INIS)

    Shamim, Md; Harbola, Manoj K

    2010-01-01

    Transition energies of a new class of excited states (two-gap systems) of various atoms are calculated in time-independent density functional formalism by using a recently proposed local density approximation exchange energy functional for excited states. It is shown that the excitation energies calculated with this functional compare well with those calculated with exact exchange theories.

  5. A dielectric matrix calculation of the surface-plasmon energy for the silicon (100) surface

    International Nuclear Information System (INIS)

    Forsyth, A.J.; Smith, A.E.; Josefsson, T.W.

    1996-01-01

    Full text: As an extension of previous work, we present preliminary calculations for the dielectric properties of the silicon (100) surface. In particular, the |q|→0 and |q|=2π/a(1,0,0) surface loss function, and corresponding surface plasmon energies have been calculated within a simple model for the silicon surface. The results have been obtained from the Adler and Wiser dielectric matrix (DM). The bandstructure used for the calculation was based on the highly successful empirical pseudopotential method of Cohen and Chelikovsky. We have used a 59 plane wave basis for the bandstructure, and have chosen a DM size of 59 x 59. Results are compared and contrasted with volume plasmon calculations, free electron calculations and experiment

  6. Detailed calculations on low-energy positron-hydrogen-molecule and helium-antihydrogen scattering

    Energy Technology Data Exchange (ETDEWEB)

    Armour, E A G; Cooper, J N; Gregory, M R; Todd, A C [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Jonsell, S [Department of Physics, University of Swansea, Swansea SA2 8PP (United Kingdom); Plummer, M, E-mail: edward.armour@nottingham.ac.u [Computational Science and Engineering, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom)

    2010-01-01

    In this paper, we consider two scattering processes: low-energy positron-hydrogen-molecule and helium-antihydrogen scattering. In the positron-hydrogen-molecule scattering calculations, we use the Kohn variational method to calculate Z{sub eff}, the number of target electrons available to the positron for annihilation. In the helium-antihydrogen scattering calculations, we use the Rayleigh-Ritz variational method to calculate a wave function for the leptons as a function of the distance between the helium and the antihydrogen. This is used, together with the associated nuclear wave function and the wave function for {alpha} p-bar + Ps{sup -}, to calculate the cross section for the rearrangement reaction He + H-bar {yields} {alpha} p-bar + Ps{sup -}, using the T-matrix and a form of the distorted wave approximation. For both processes, positron-electron correlation is taken into account accurately using Hylleraas-type functions.

  7. Calculation of Energy Band Diagram of a Photoelectrochemical Water Splitting Cell

    OpenAIRE

    Cendula, P.; Tilley, S. D.; Gimenez, S.; Schmid, M.; Bisquert, J.; Graetzel, M.; Schumacher, J. O.

    2014-01-01

    A physical model is presented for a semiconductor electrode of a photoelectrochemical (PEC) cell, accounting for the potential drop in the Helmholtz layer. Hence both band edge pinning and unpinning are naturally included in our description. The model is based on the continuity equations for charge carriers and direct charge transfer from the energy bands to the electrolyte. A quantitative calculation of the position of the energy bands and the variation of the quasi-Fermi levels in the semic...

  8. Calculation of W for low energy electrons in tissue-equivalent gas. [<10 keV

    Energy Technology Data Exchange (ETDEWEB)

    Dayashankar, [Bhabha Atomic Research Centre, Bombay (India). Div. of Radiation Protection

    1977-11-01

    The mean energy expended per ion pair formed (W-value) in the tissue-equivalent gas for incident electrons of energy up to 10 keV has been calculated in the continuous slowing-down approximation. The effect of secondary and tertiary electrons has been considered by utilizing recent measurements of Opal et al., (1971, J. Chem. Phys., 55,4100) on the energy spectra of low-energy secondary electrons and the Mott formula for the spectra of high-energy secondaries. The results, which are provisional in nature due to the limitations on the accuracy of the input cross-section data and the neglect of the discrete nature of energy loss process, are compared with the available measurements.

  9. The importance of geospatial data to calculate the optimal distribution of renewable energies

    Science.gov (United States)

    Díaz, Paula; Masó, Joan

    2013-04-01

    Specially during last three years, the renewable energies are revolutionizing the international trade while they are geographically diversifying markets. Renewables are experiencing a rapid growth in power generation. According to REN21 (2012), during last six years, the total renewables capacity installed grew at record rates. In 2011, the EU raised its share of global new renewables capacity till 44%. The BRICS nations (Brazil, Russia, India and China) accounted for about 26% of the total global. Moreover, almost twenty countries in the Middle East, North Africa, and sub-Saharan Africa have currently active markets in renewables. The energy return ratios are commonly used to calculate the efficiency of the traditional energy sources. The Energy Return On Investment (EROI) compares the energy returned for a certain source and the energy used to get it (explore, find, develop, produce, extract, transform, harvest, grow, process, etc.). These energy return ratios have demonstrated a general decrease of efficiency of the fossil fuels and gas. When considering the limitations of the quantity of energy produced by some sources, the energy invested to obtain them and the difficulties of finding optimal locations for the establishment of renewables farms (e.g. due to an ever increasing scarce of appropriate land) the EROI becomes relevant in renewables. A spatialized EROI, which uses variables with spatial distribution, enables the optimal position in terms of both energy production and associated costs. It is important to note that the spatialized EROI can be mathematically formalized and calculated the same way for different locations in a reproducible way. This means that having established a concrete EROI methodology it is possible to generate a continuous map that will highlight the best productive zones for renewable energies in terms of maximum energy return at minimum cost. Relevant variables to calculate the real energy invested are the grid connections between

  10. Continuous Energy, Multi-Dimensional Transport Calculations for Problem Dependent Resonance Self-Shielding

    International Nuclear Information System (INIS)

    Downar, T.

    2009-01-01

    The overall objective of the work here has been to eliminate the approximations used in current resonance treatments by developing continuous energy multi-dimensional transport calculations for problem dependent self-shielding calculations. The work here builds on the existing resonance treatment capabilities in the ORNL SCALE code system. The overall objective of the work here has been to eliminate the approximations used in current resonance treatments by developing continuous energy multidimensional transport calculations for problem dependent self-shielding calculations. The work here builds on the existing resonance treatment capabilities in the ORNL SCALE code system. Specifically, the methods here utilize the existing continuous energy SCALE5 module, CENTRM, and the multi-dimensional discrete ordinates solver, NEWT to develop a new code, CENTRM( ) NEWT. The work here addresses specific theoretical limitations in existing CENTRM resonance treatment, as well as investigates advanced numerical and parallel computing algorithms for CENTRM and NEWT in order to reduce the computational burden. The result of the work here will be a new computer code capable of performing problem dependent self-shielding analysis for both existing and proposed GENIV fuel designs. The objective of the work was to have an immediate impact on the safety analysis of existing reactors through improvements in the calculation of fuel temperature effects, as well as on the analysis of more sophisticated GENIV/NGNP systems through improvements in the depletion/transmutation of actinides for Advanced Fuel Cycle Initiatives.

  11. Calculation of the energy of explosives with a partial reaction model. Comparison with cylinder test data

    Energy Technology Data Exchange (ETDEWEB)

    Sanchidrian, Jose A.; Lopez, Lina M. [Universidad Politecnica de Madrid - E.T.S.I. Minas, Rios Rosas 21, E-28003 Madrid (Spain)

    2006-02-15

    The energy delivered by explosives is described by means of the useful expansion work along the isentrope of the detonation products. A thermodynamic code (W-DETCOM) is used, in which a partial reaction model has been implemented. In this model, the reacted fraction of the explosive in the detonation state is used as a fitting factor so that the calculated detonation velocity meets the experimental value. Calculations based on such a model have been carried out for a number of commercial explosives of ANFO and emulsion types. The BKW (Becker-Kistiakowsky-Wilson) equation of state is used for the detonation gases with the Sandia parameter set (BKWS). The energy delivered in the expansion (useful work) is calculated, and the values obtained are compared with the Gurney energies from cylinder test data at various expansion ratios. The expansion work values obtained are much more realistic than those from an ideal detonation calculation and, in most cases, the values predicted by the calculation are in good agreement with the experimental ones. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  12. Comparison of Measured Dark Current Distributions with Calculated Damage Energy Distributions in HgCdTe

    Science.gov (United States)

    Marshall, C. J.; Marshall, P. W.; Howe, C. L.; Reed, R. A.; Weller, R. A.; Mendenhall, M.; Waczynski, A.; Ladbury, R.; Jordan, T. M.

    2007-01-01

    This paper presents a combined Monte Carlo and analytic approach to the calculation of the pixel-to-pixel distribution of proton-induced damage in a HgCdTe sensor array and compares the results to measured dark current distributions after damage by 63 MeV protons. The moments of the Coulombic, nuclear elastic and nuclear inelastic damage distributions were extracted from Monte Carlo simulations and combined to form a damage distribution using the analytic techniques first described in [1]. The calculations show that the high energy recoils from the nuclear inelastic reactions (calculated using the Monte Carlo code MCNPX [2]) produce a pronounced skewing of the damage energy distribution. While the nuclear elastic component (also calculated using the MCNPX) contributes only a small fraction of the total nonionizing damage energy, its inclusion in the shape of the damage across the array is significant. The Coulombic contribution was calculated using MRED [3-5], a Geant4 [4,6] application. The comparison with the dark current distribution strongly suggests that mechanisms which are not linearly correlated with nonionizing damage produced according to collision kinematics are responsible for the observed dark current increases. This has important implications for the process of predicting the on-orbit dark current response of the HgCdTe sensor array.

  13. Evaluation of the HTTR criticality and burnup calculations with continuous-energy and multigroup cross sections

    Energy Technology Data Exchange (ETDEWEB)

    Chiang, Min-Han; Wang, Jui-Yu [Institute of Nuclear Engineering and Science, National Tsing Hua University, 101, Section 2, Kung-Fu Road, Hsinchu 30013, Taiwan (China); Sheu, Rong-Jiun, E-mail: rjsheu@mx.nthu.edu.tw [Institute of Nuclear Engineering and Science, National Tsing Hua University, 101, Section 2, Kung-Fu Road, Hsinchu 30013, Taiwan (China); Department of Engineering System and Science, National Tsing Hua University, 101, Section 2, Kung-Fu Road, Hsinchu 30013, Taiwan (China); Liu, Yen-Wan Hsueh [Institute of Nuclear Engineering and Science, National Tsing Hua University, 101, Section 2, Kung-Fu Road, Hsinchu 30013, Taiwan (China); Department of Engineering System and Science, National Tsing Hua University, 101, Section 2, Kung-Fu Road, Hsinchu 30013, Taiwan (China)

    2014-05-01

    The High Temperature Engineering Test Reactor (HTTR) in Japan is a helium-cooled graphite-moderated reactor designed and operated for the future development of high-temperature gas-cooled reactors. Two detailed full-core models of HTTR have been established by using SCALE6 and MCNP5/X, respectively, to study its neutronic properties. Several benchmark problems were repeated first to validate the calculation models. Careful code-to-code comparisons were made to ensure that two calculation models are both correct and equivalent. Compared with experimental data, the two models show a consistent bias of approximately 20–30 mk overestimation in effective multiplication factor for a wide range of core states. Most of the bias could be related to the ENDF/B-VII.0 cross-section library or incomplete modeling of impurities in graphite. After that, a series of systematic analyses was performed to investigate the effects of cross sections on the HTTR criticality and burnup calculations, with special interest in the comparison between continuous-energy and multigroup results. Multigroup calculations in this study were carried out in 238-group structure and adopted the SCALE double-heterogeneity treatment for resonance self-shielding. The results show that multigroup calculations tend to underestimate the system eigenvalue by a constant amount of ∼5 mk compared to their continuous-energy counterparts. Further sensitivity studies suggest the differences between multigroup and continuous-energy results appear to be temperature independent and also insensitive to burnup effects.

  14. Evaluation of the HTTR criticality and burnup calculations with continuous-energy and multigroup cross sections

    International Nuclear Information System (INIS)

    Chiang, Min-Han; Wang, Jui-Yu; Sheu, Rong-Jiun; Liu, Yen-Wan Hsueh

    2014-01-01

    The High Temperature Engineering Test Reactor (HTTR) in Japan is a helium-cooled graphite-moderated reactor designed and operated for the future development of high-temperature gas-cooled reactors. Two detailed full-core models of HTTR have been established by using SCALE6 and MCNP5/X, respectively, to study its neutronic properties. Several benchmark problems were repeated first to validate the calculation models. Careful code-to-code comparisons were made to ensure that two calculation models are both correct and equivalent. Compared with experimental data, the two models show a consistent bias of approximately 20–30 mk overestimation in effective multiplication factor for a wide range of core states. Most of the bias could be related to the ENDF/B-VII.0 cross-section library or incomplete modeling of impurities in graphite. After that, a series of systematic analyses was performed to investigate the effects of cross sections on the HTTR criticality and burnup calculations, with special interest in the comparison between continuous-energy and multigroup results. Multigroup calculations in this study were carried out in 238-group structure and adopted the SCALE double-heterogeneity treatment for resonance self-shielding. The results show that multigroup calculations tend to underestimate the system eigenvalue by a constant amount of ∼5 mk compared to their continuous-energy counterparts. Further sensitivity studies suggest the differences between multigroup and continuous-energy results appear to be temperature independent and also insensitive to burnup effects

  15. Approximate energy correction for particle number summetry breaking in constrained Hartree-Fock plus BCS calculations

    International Nuclear Information System (INIS)

    Redon, N.; Meyer, J.; Meyer, M.

    1989-01-01

    An approximate restoration of the particle number symmetry, a la Lipkin-Nogami, is numerically investigated in the context of Constrained Hartree-Fock plus BCS calculations. Its effect is assessed in a variety of physical situations like potential energy landscapes in transitional nuclei, shape isomerism at low spin and fission barriers of actinide nuclei

  16. Development of load calculation techniques on screw and screw press energy consumption

    OpenAIRE

    Татарьянц, Максим Сергеевич; Завинский, Сергей Иванович; Трошин, Алексей Георгиевич

    2015-01-01

    The process of pressing of wood chips in screw machines is researched. It is defined processes taking place in different parts of the screw, formulas allowing to calculate the loads acting on the screw flights, as well as to determine the power required for compression. The unit costs of energy consumption and raw materials in the degree of heat pressing are determined

  17. A Simple Method to Calculate the Temperature Dependence of the Gibbs Energy and Chemical Equilibrium Constants

    Science.gov (United States)

    Vargas, Francisco M.

    2014-01-01

    The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…

  18. 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

  19. Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

    DEFF Research Database (Denmark)

    Sauer, Stephan P. A.; Pitzner-Frydendahl, Henrik Frank; Buse, Mogens

    2015-01-01

    methods, the original SOPPA method as well as SOPPA(CCSD) and RPA(D) in the calculation of vertical electronic excitation energies and oscillator strengths is investigated for a large benchmark set of 28 medium-size molecules with 139 singlet and 71 triplet excited states. The results are compared...

  20. Calculation of the effective D-d neutron energy distribution incident on a cylindrical shell sample

    International Nuclear Information System (INIS)

    Gotoh, Hiroshi

    1977-07-01

    A method is proposed to calculate the effective energy distribution of neutrons incident on a cylindrical shell sample placed perpendicularly to the direction of the deuteron beam bombarding a deuterium metal target. The Monte Carlo method is used and the Fortran program is contained. (auth.)

  1. Marginal cost calculation of energy production in hydro thermoelectric systems considering the transmission system

    International Nuclear Information System (INIS)

    Pereira, M.V.F.; Gorenstin, B.G.; Alvarenga Filho, S.

    1989-01-01

    The alternatives for calculation of energy marginal cost in hydroelectric systems, considering the transmission one, was analysed, including fundamental concepts; generation/transmission systems, represented by linear power flow model; production marginal costs in hydrothermal systems and computation aspects. (C.G.C.). 11 refs, 5 figs

  2. The calculation of the optical gap energy of ZnXO (X = Bi, Sn and Fe

    Directory of Open Access Journals (Sweden)

    Benramache Said

    2016-01-01

    Full Text Available In this paper, a new mathematical model has been developed to calculate the optical properties of nano materials a function of their size and structure. ZnO has good characterizatics in optical, electrical, and structural crystallisation; We will demonstrate that the direct optical gap energy of ZnO films grown by US and SP spray deposition can be calculated by investigating the correlation between solution molarity, doping levels of doped films and their Urbache energy. A simulation model has been developed to calculate the optical band gap energy of undoped and Bi, Sn and Fe doped ZnO thin films. The measurements by thus proposed models are in agreement with experimental data, with high correlation coefficients in the range 0.94-0.99. The maximum calculated enhancement of the optical gap energy of Sn doped ZnO thin films is always higher than the enhancement attainable with an Fe doped film, where the minimum error was found for Bi and Sn doped ZnO thin films to be 2,345 and 3,072%, respectively. The decrease in the relative errors from undoped to doped films can be explained by the good optical properties which can be observed in the fewer number of defects as well as less disorder.

  3. A Novel Energy Yields Calculation Method for Irregular Wind Farm Layout

    DEFF Research Database (Denmark)

    Hou, Peng; Hu, Weihao; Soltani, Mohsen

    2015-01-01

    Due to the increasing size of offshore wind farm, the impact of the wake effect on energy yields become more and more evident. The Seafloor topography would limit the layout of the wind farm so that irregular layout is usually adopted inlarge scale offshore wind farm. However, the calculation...

  4. 5 CFR 591.220 - How does OPM calculate energy utility cost indexes?

    Science.gov (United States)

    2010-01-01

    ... cost indexes? 591.220 Section 591.220 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE REGULATIONS ALLOWANCES AND DIFFERENTIALS Cost-of-Living Allowance and Post Differential-Nonforeign Areas Cost-Of-Living Allowances § 591.220 How does OPM calculate energy utility cost indexes? (a) OPM...

  5. Code package for calculation of damage effects of medium-energy protons in metal targets

    International Nuclear Information System (INIS)

    Coulter, C.A.

    1976-12-01

    A program package was developed to calculate radiation damage effects produced in a metal target by protons in the 100-MeV to 3.5-GeV energy range. A detailed description is given of the control cards and data cards required to use the code package

  6. User guide - COE calculation tool for wave energy converters. Draft version 1

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez-Chozas, J.; Kofoed, J.P. [Aalborg Univ., Aalborg (Denmark); Helstrup Jensen, N.E. [Energinet.dk, Fredericia (Denmark)

    2013-08-15

    Aalborg University together with Energinet.dk and Julia F. Chozas Consulting Engineer, have released a freely available online spreadsheet to evaluate the Levelised Cost of Energy (LCOE) for wave energy projects. The open-access tool calculates the LCOE based on the power production of a Wave Energy Converter (WEC) at a particular location. Production data may derive from laboratory testing, numerical modelling or from sea trials. The tool has been developed as a transparent and simple model that evaluates WEC's economic feasibility in a range of locations, while scaling WEC's features to the selected site. (Author)

  7. Practical methodologies for the calculation of capacity in electricity markets for wind energy

    International Nuclear Information System (INIS)

    Botero B, Sergio; Giraldo V, Luis Alfonso; Isaza C, Felipe

    2008-01-01

    Determining the real capacity of the generators in a power market is an essential task in order to estimate the actual system reliability, and to estimate the reward for generators due to their capacity in the firm energy market. In the wind power case, which is an intermittent resource, several methodologies have been proposed to estimate the capacity of a wind power emplacement, not only for planning but also for firm energy remuneration purposes. This paper presents some methodologies that have been proposed or implemented around the world in order to calculate the capacity of this energy resource.

  8. A calculation program for harvesting and transportation costs of energy wood; Energiapuun korjuun ja kuljetuksen kustannuslaskentaohjelmisto

    Energy Technology Data Exchange (ETDEWEB)

    Kuitto, P.J.

    1996-12-31

    VTT Energy is compiling a large and versatile calculation program for harvesting and transportation costs of energy wood. The work has been designed and will be carried out in cooperation with Metsaeteho and Finntech Ltd. The program has been realised in Windows surroundings using SQLWindows graphical database application development system, using the SQLBase relational database management system. The objective of the research is to intensify and create new possibilities for comparison of the utilization costs and the profitability of integrated energy wood production chains with each other inside the chains

  9. A calculation program for harvesting and transportation costs of energy wood; Energiapuun korjuun ja kuljetuksen kustannuslaskentaohjelmisto

    Energy Technology Data Exchange (ETDEWEB)

    Kuitto, P J

    1997-12-31

    VTT Energy is compiling a large and versatile calculation program for harvesting and transportation costs of energy wood. The work has been designed and will be carried out in cooperation with Metsaeteho and Finntech Ltd. The program has been realised in Windows surroundings using SQLWindows graphical database application development system, using the SQLBase relational database management system. The objective of the research is to intensify and create new possibilities for comparison of the utilization costs and the profitability of integrated energy wood production chains with each other inside the chains

  10. Neutron quality parameters versus energy below 4 MeV from microdosimetric calculations

    International Nuclear Information System (INIS)

    Stinchcomb, T.G.; Borak, T.B.

    1983-01-01

    Charged-particle production by neutrons and the resulting energy-deposition spectra in micron-sized spheres of tissue of varying diameters were calculated from thermal energies to 4 MeV. These data were used to obtain dose-average values of several quality-indicating parameters as functions of neutron energy and of tissue sphere diameter. The contrast among the parameters is shown and discussed. Applications are made to two neutron spectra, one a fission spectrum in air and the other a moderated spectrum at the center of an irradiated cube of water

  11. Extended calculations of energies, transition rates, and lifetimes for F-like Kr XXVIII

    Science.gov (United States)

    Zhang, C. Y.; Si, R.; Yao, K.; Gu, M. F.; Wang, K.; Chen, C. Y.

    2018-02-01

    The excitation energies, lifetimes, wavelengths and E1, E2, M1 and M2 transition rates for the lowest 389 levels of the 2l7, 2l63l‧, 2l64l‧, and 2l65l‧ configurations from second-order many-body perturbation theory (MBPT) calculations, and the results for the lowest 200 states of the 2l7, 2l63l‧, and 2l64l‧ configurations from multi-configuration Dirac-Hartree-Fock (MCDHF) calculations in F-like Kr XXVIII are presented in this work. The relative differences between our two sets of level energies are mostly within 0.005% for the lowest 200 levels. Comparisons are made with experimental and other available theoretical results to assess the reliability and accuracy of the present calculations. We believe them to be the most complete and accurate results for Kr XXVIII at present.

  12. The calculation of energy storage flywheels of fiber composites with electric energy converter

    Energy Technology Data Exchange (ETDEWEB)

    Canders, W R

    1982-01-01

    The computation and the design of energy storage flywheels with electromechanical energy converters are considered in the present study. The most important stress parameters for flywheels of unidirectional laminate are determined, and criteria for the dimensioning of the flywheel are presented, taking into account centrifugal and compressive stresses. The required high speed of the flywheel is the dominating factor, which has to be considered also in the design of the driving engine for the storage device. The computation of the design characteristics of an outside-rotor motor with permanent-magnet excitation as an integral component of the storage device is discussed. The significance of the obtained results is illustrated with the aid of design examples and an application example in the area of vehicular technology.

  13. Monte Carlo calculation of the energy deposited in the KASCADE GRANDE detectors

    International Nuclear Information System (INIS)

    Mihai, Constantin

    2004-01-01

    The energy deposited by protons, electrons and positrons in the KASCADE GRANDE detectors is calculated with a simple and fast Monte Carlo method. The KASCADE GRANDE experiment (Forschungszentrum Karlsruhe, Germany), based on an array of plastic scintillation detectors, has the aim to study the energy spectrum of the primary cosmic rays around and above the 'knee' region of the spectrum. The reconstruction of the primary spectrum is achieved by comparing the data collected by the detectors with simulations of the development of the extensive air shower initiated by the primary particle combined with detailed simulations of the detector response. The simulation of the air shower development is carried out with the CORSIKA Monte Carlo code. The output file produced by CORSIKA is further processed with a program that estimates the energy deposited in the detectors by the particles of the shower. The standard method to calculate the energy deposit in the detectors is based on the Geant package from the CERN library. A new method that calculates the energy deposit by fitting the Geant based distributions with simpler functions is proposed in this work. In comparison with the method based on the Geant package this method is substantially faster. The time saving is important because the number of particles involved is large. (author)

  14. Developing a Decision Support Tool for Waste to Energy Calculations Using Energy Return on Investment

    Science.gov (United States)

    2016-12-01

    began with. There are multiple methods to accomplish this process, from the standard V- models to complex waterfall methods, but ultimately each...required data and data sources. The team conducted stakeholder analysis and functional decomposition of the requisite model before constructing its...decomposition of the requisite model before constructing its additional module to the tool. This study shows the viability of waste-to-energy technologies to

  15. Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

    International Nuclear Information System (INIS)

    Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao

    2009-01-01

    A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids 'on-the-fly' QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.

  16. Learning Approach on the Ground State Energy Calculation of Helium Atom

    International Nuclear Information System (INIS)

    Shah, Syed Naseem Hussain

    2010-01-01

    This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function.The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.

  17. Calculation of quantum-mechanical system energy spectra using path integrals

    International Nuclear Information System (INIS)

    Evseev, A.M.; Dmitriev, V.P.

    1977-01-01

    A solution of the Feynman quantum-mechanical integral connecting a wave function (psi (x, t)) at a moment t+tau (tau → 0) with the wave function at the moment t is provided by complex variable substitution and subsequent path integration. Time dependence of the wave function is calculated by the Monte Carlo method. The Fourier inverse transformation of the wave function by path integration calculated has been applied to determine the energy spectra. Energy spectra are presented of a hydrogen atom derived from wave function psi (x, t) at different x, as well as boson energy spectra of He, Li, and Be atoms obtained from psi (x, t) at X = O

  18. 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.

  19. Monte-Carlo calculation of irradiation dose content beyond shielding of high-energy accelerators

    International Nuclear Information System (INIS)

    Mokhov, N.V.; Frolov, V.V.

    1975-01-01

    The MARS programme, designed for calculating the three-dimensional internuclear cascade in defence of the accelerators by the Monte Carlo method, is described. The methods used to reduce the dispersion and the system of semi-empirical formulas made it possible to exceed the parameters of the existing programmes. By means of a synthesis of the results, registered by MARS and HAMLET programmes, the dosage fields for homogeneous and heterogeneous defence were evaluated. The results of the calculated absorbed and equivalent dose behind the barrier, irradiated by a proton beam, having the energy of Esub(o)=1/1000 GeV are exposed. The dependence of the high- and low-energy neutron, proton, pion, kaon, muonium and γ-quantum dosage on the initial energy and thickness, on the material and the composition of the defence is investigated

  20. 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)

  1. Calculation of Energy Diagram of Asymmetric Graded-Band-Gap Semiconductor Superlattices.

    Science.gov (United States)

    Monastyrskii, Liubomyr S; Sokolovskii, Bogdan S; Alekseichyk, Mariya P

    2017-12-01

    The paper theoretically investigates the peculiarities of energy diagram of asymmetric graded-band-gap superlattices with linear coordinate dependences of band gap and electron affinity. For calculating the energy diagram of asymmetric graded-band-gap superlattices, linearized Poisson's equation has been solved for the two layers forming a period of the superlattice. The obtained coordinate dependences of edges of the conduction and valence bands demonstrate substantial transformation of the shape of the energy diagram at changing the period of the lattice and the ratio of width of the adjacent layers. The most marked changes in the energy diagram take place when the period of lattice is comparable with the Debye screening length. In the case when the lattice period is much smaller that the Debye screening length, the energy diagram has the shape of a sawtooth-like pattern.

  2. Extended defect related energy loss in CVD diamond revealed by spectrum imaging in a dedicated STEM

    International Nuclear Information System (INIS)

    Bangert, U.; Harvey, A.J.; Schreck, M.; Hoermann, F.

    2005-01-01

    This article aims at investigations of the low EEL region in the wide band gap system diamond. The advent of the UHV Enfina electron energy loss spectrometer combined with Digital Micrograph acquisition and processing software has made reliable detection of absorption losses below 10 eV possible. Incorporated into a dedicated STEM this instrumentation allows the acquisition of spectral information via spectrum maps (spectrum imaging) of sample areas hundreds of nanometers across, with nanometers pixel sizes, adequate spectrum statistics and 0.3 eV energy resolution, in direct correlation with microstructural features in the mapping area. We aim at discerning defect related losses at band gap energies, and discuss different routes to simultaneously process and analyse the spectra in a map. This involves extracting the zero loss peak from each spectrum and constructing ratio maps from the intensities in two energy windows, one defect related and one at a higher, crystal bandstructure dominated energy. This was applied to the residual spectrum maps and their first derivatives. Secondly, guided by theoretical EEL spectra calculations, the low loss spectra were fitted by a series of gaussian distributions. Pixel maps were constructed from amplitude ratios of gaussians, situated in the defect and the unaffected energy regime. The results demonstrate the existence of sp 2 -bonded carbon in the vicinity of stacking faults and partial dislocations in CVD diamond as well as additional states below conduction band, tailing deep into the band gap, at a node in a perfect dislocation. Calculated EEL spectra of shuffle dislocations give similar absorption features at 5-8 eV, and it is thought that this common feature is due to sp 2 -type bonding

  3. Toward understanding as photosynthetic biosignatures: light harvesting and energy transfer calculation

    Science.gov (United States)

    Komatsu, Y.; Umemura, M.; Shoji, M.; Shiraishi, K.; Kayanuma, M.; Yabana, K.

    2014-03-01

    Among several proposed biosignatures, red edge is a direct evidence of photosynthetic life if it is detected (Kiang et al 2007). Red edge is a sharp change in reflectance spectra of vegetation in NIR region (about 700-750 nm). The sign of red edge is observed by Earthshine or remote sensing (Wolstencroft & Raven 2002, Woolf et al 2002). But, why around 700-750 nm? The photosynthetic organisms on Earth have evolved to optimize the sunlight condition. However, if we consider about photosynthetic organism on extrasolar planets, they should have developed to utilize the spectra of its principal star. Thus, it is not strange even if it shows different vegetation spectra. In this study, we focused on the light absorption mechanism of photosynthetic organisms on Earth and investigated the fundamental properties of the light harvesting mechanisms, which is the first stage for the light absorption. Light harvesting complexes contain photosynthetic pigments like chlorophylls. Effective light absorption and the energy transfer are accomplished by the electronic excitations of collective photosynthetic pigments. In order to investigate this mechanism, we constructed an energy transfer model by using a dipole-dipole approximation for the interactions between electronic excitations. Transition moments and transition energies of each pigment are calculated at the time-dependent density functional theory (TDDFT) level (Marques & Gross 2004). Quantum dynamics simulation for the excitation energy transfer was calculated by the Liouvelle's equation. We adopted the model to purple bacteria, which has been studied experimentally and known to absorb lower energy. It is meaningful to focus on the mechanism of this bacteria, since in the future mission, M planets will become a important target. We calculated the oscillator strengths in one light harvesting complex and confirmed the validity by comparing to the experimental data. This complex is made of an inner and an outer ring. The

  4. Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics

    Science.gov (United States)

    Hošek, Petr; Spiwok, Vojtěch

    2016-01-01

    Metadynamics is a highly successful enhanced sampling technique for simulation of molecular processes and prediction of their free energy surfaces. An in-depth analysis of data obtained by this method is as important as the simulation itself. Although there are several tools to compute free energy surfaces from metadynamics data, they usually lack user friendliness and a build-in visualization part. Here we introduce Metadyn View as a fast and user friendly viewer of bias potential/free energy surfaces calculated by metadynamics in Plumed package. It is based on modern web technologies including HTML5, JavaScript and Cascade Style Sheets (CSS). It can be used by visiting the web site and uploading a HILLS file. It calculates the bias potential/free energy surface on the client-side, so it can run online or offline without necessity to install additional web engines. Moreover, it includes tools for measurement of free energies and free energy differences and data/image export.

  5. Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111).

    Science.gov (United States)

    Li, Yan; Lu, Deyu; Galli, Giulia

    2009-04-14

    We present many-body perturbation theory calculations of the electronic properties of phenylene diisocyanide self-assembled monolayers (SAMs) on a gold surface. Using structural models obtained within density functional theory (DFT), we have investigated how the SAM molecular energies are modified by self-energy corrections and how they are affected by the presence of the surface. We have employed a combination of GW (G = Green's function; W = screened Coulomb interaction) calculations of the SAM quasi-particle energies and a semiclassical image potential model to account for surface polarization effects. We find that it is essential to include both quasi-particle corrections and surface screening in order to provide a reasonable estimate of the energy level alignment at a SAM-metal interface. In particular, our results show that within the GW approximation the energy distance between phenylene diisocyanide SAM energy levels and the gold surface Fermi level is much larger than that found within DFT, e.g., more than double in the case of low packing densities of the SAM.

  6. Comparison of calculated energy flux of internal tides with microstructure measurements

    Directory of Open Access Journals (Sweden)

    Saeed Falahat

    2014-10-01

    Full Text Available Vertical mixing caused by breaking of internal tides plays a major role in maintaining the deep-ocean stratification. This study compares observations of dissipation from microstructure measurements to calculations of the vertical energy flux from barotropic to internal tides, taking into account the temporal variation due to the spring-neap tidal cycle. The dissipation data originate from two surveys in the Brazil Basin Tracer Release Experiment (BBTRE, and one over the LArval Dispersal along the Deep East Pacific Rise (LADDER3, supplemented with a few stations above the North-Atlantic Ridge (GRAVILUCK and in the western Pacific (IZU. A good correlation is found between logarithmic values of energy flux and local dissipation in BBTRE, suggesting that the theory is able to predict energy fluxes. For the LADDER3, the local dissipation is much smaller than the calculated energy flux, which is very likely due to the different topographic features of BBTRE and LADDER3. The East Pacific Rise consists of a few isolated seamounts, so that most of the internal wave energy can radiate away from the generation site, whereas the Brazil Basin is characterised by extended rough bathymetry, leading to a more local dissipation. The results from all four field surveys support the general conclusion that the fraction of the internal-tide energy flux that is dissipated locally is very different in different regions.

  7. 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

  8. 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.

  9. New sampling method in continuous energy Monte Carlo calculation for pebble bed reactors

    International Nuclear Information System (INIS)

    Murata, Isao; Takahashi, Akito; Mori, Takamasa; Nakagawa, Masayuki.

    1997-01-01

    A pebble bed reactor generally has double heterogeneity consisting of two kinds of spherical fuel element. In the core, there exist many fuel balls piled up randomly in a high packing fraction. And each fuel ball contains a lot of small fuel particles which are also distributed randomly. In this study, to realize precise neutron transport calculation of such reactors with the continuous energy Monte Carlo method, a new sampling method has been developed. The new method has been implemented in the general purpose Monte Carlo code MCNP to develop a modified version MCNP-BALL. This method was validated by calculating inventory of spherical fuel elements arranged successively by sampling during transport calculation and also by performing criticality calculations in ordered packing models. From the results, it was confirmed that the inventory of spherical fuel elements could be reproduced using MCNP-BALL within a sufficient accuracy of 0.2%. And the comparison of criticality calculations in ordered packing models between MCNP-BALL and the reference method shows excellent agreement in neutron spectrum as well as multiplication factor. MCNP-BALL enables us to analyze pebble bed type cores such as PROTEUS precisely with the continuous energy Monte Carlo method. (author)

  10. 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.

  11. Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase.

    Science.gov (United States)

    Nascimento, Érica C M; Oliva, Mónica; Andrés, Juan

    2018-05-01

    In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.

  12. Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase

    Science.gov (United States)

    Nascimento, Érica C. M.; Oliva, Mónica; Andrés, Juan

    2018-05-01

    In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.

  13. Calculation of Activation Energy by OIT Method for aging evaluation of NPP cable

    International Nuclear Information System (INIS)

    Park, Kyung-Heun; Kim, Jong-Seog; Cho, Bok-Gee

    2006-01-01

    Extending the lifetime of nuclear power plant is one of the most important concerns in the world nuclear industry. Cables are one of the long live items which have not been considered to be replaced during the design life of NPP. In order to simulate the natural aging in nuclear power plant, a study on accelerated aging needs to be conducted and to carry out the accelerated aging test, we must calculate the activation energy of the cable if we don't have the activation energy information. The activation energy is the most important element and it can be calculated by indentor modulus and elongation data and so on. But there is often only a limited quantity of material available in the deposit for testing, so it is important the samples for any destructive test are conserved as much as possible. But if there is only a limited quantity of the material, OIT(Oxidation Induction Time) is very useful with calculating activation energy and evaluation of the cable lifetime

  14. Alternative Approaches to Calculate Benefits of an Energy Imbalance Market With Wind and Solar Energy: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Kirby, B.; King, J.; Milligan, M.

    2012-06-01

    The anticipated increase in variable generation in the Western Interconnection over the next several years has raised concerns about how to maintain system balance, especially in smaller Balancing Authority Areas (BAAs). Given renewable portfolio standards in the West, it is possible that more than 50 gigawatts of wind capacity will be installed by 2020. Significant quantities of solar generation are likely to be added as well. The consequent increase in variability and uncertainty that must be managed by the conventional generation fleet and responsive loads has resulted in a proposal for an Energy Imbalance Market (EIM). This paper extends prior work to estimate the reserve requirements for regulation, spinning, and non-spinning reserves with and without the EIM. We also discuss alternative approaches to allocating reserve requirements and show that some apparently attractive allocation methods have undesired consequences.

  15. 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.

  16. MCNP6 Fission Cross Section Calculations at Intermediate and High Energies

    OpenAIRE

    Mashnik, Stepan G.; Sierk, Arnold J.; Prael, Richard E.

    2013-01-01

    MCNP6 has been Validated and Verified (V&V) against intermediate- and high-energy fission cross-section experimental data. An error in the calculation of fission cross sections of 181Ta and a few nearby target nuclei by the CEM03.03 event generator in MCNP6 and a "bug: in the calculation of fission cross sections with the GENXS option of MCNP6 while using the LAQGSM03.03 event generator were detected during our V&V work. After fixing both problems, we find that MCNP6 using CEM03.03 and LAQGSM...

  17. Calculation of Bremsstrahlung radiation of electrons on atoms in wide energy range of photons

    CERN Document Server

    Romanikhin, V P

    2002-01-01

    The complete spectra of the Bremsstrahlung radiation on the krypton atoms within the range of the photon energies of 10-25000 eV and lanthanum near the potential of the 4d-shell ionization is carried out. The atoms summarized polarizability is calculated on the basis of the simple semiclassical approximation of the local electron density and experimental data on the photoabsorption. The comparison with the calculational results is carried out through the method of distorted partial waves (PDWA) for Kr and with the experimental data on La

  18. Free energy calculations on Transthyretin dissociation and ligand binding from Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Sørensen, Jesper; Hamelberg, Donald; McCammon, J. Andrew

    experimental results have helped to explain this aberrant behavior of TTR, however, structural insights of the amyloidgenic process are still lacking. Therefore, we have used all-atom molecular dynamics simulation and free energy calculations to study the initial phase of this process. We have calculated......Many questions about the nature of aggregation and the proteins that are involved in these events are still left unanswered. One of the proteins that is known to form amyloids is Transthyretine (TTR), the secondary transporter of thyroxine and transporter of retinol-binding-protein. Several...

  19. Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation.

    Science.gov (United States)

    Huang, Yu-Ming M; McCammon, J Andrew; Miao, Yinglong

    2018-04-10

    Through adding a harmonic boost potential to smooth the system potential energy surface, Gaussian accelerated molecular dynamics (GaMD) provides enhanced sampling and free energy calculation of biomolecules without the need of predefined reaction coordinates. This work continues to improve the acceleration power and energy reweighting of the GaMD by combining the GaMD with replica exchange algorithms. Two versions of replica exchange GaMD (rex-GaMD) are presented: force constant rex-GaMD and threshold energy rex-GaMD. During simulations of force constant rex-GaMD, the boost potential can be exchanged between replicas of different harmonic force constants with fixed threshold energy. However, the algorithm of threshold energy rex-GaMD tends to switch the threshold energy between lower and upper bounds for generating different levels of boost potential. Testing simulations on three model systems, including the alanine dipeptide, chignolin, and HIV protease, demonstrate that through continuous exchanges of the boost potential, the rex-GaMD simulations not only enhance the conformational transitions of the systems but also narrow down the distribution width of the applied boost potential for accurate energetic reweighting to recover biomolecular free energy profiles.

  20. Calculation of low-energy reactor neutrino spectra reactor for reactor neutrino experiments

    Energy Technology Data Exchange (ETDEWEB)

    Riyana, Eka Sapta; Suda, Shoya; Ishibashi, Kenji; Matsuura, Hideaki [Dept. of Applied Quantum Physics and Nuclear Engineering, Kyushu University, Kyushu (Japan); Katakura, Junichi [Dept. of Nuclear System Safety Engineering, Nagaoka University of Technology, Nagaoka (Japan)

    2016-06-15

    Nuclear reactors produce a great number of antielectron neutrinos mainly from beta-decay chains of fission products. Such neutrinos have energies mostly in MeV range. We are interested in neutrinos in a region of keV, since they may take part in special weak interactions. We calculate reactor antineutrino spectra especially in the low energy region. In this work we present neutrino spectrum from a typical pressurized water reactor (PWR) reactor core. To calculate neutrino spectra, we need information about all generated nuclides that emit neutrinos. They are mainly fission fragments, reaction products and trans-uranium nuclides that undergo negative beta decay. Information in relation to trans-uranium nuclide compositions and its evolution in time (burn-up process) were provided by a reactor code MVP-BURN. We used typical PWR parameter input for MVP-BURN code and assumed the reactor to be operated continuously for 1 year (12 months) in a steady thermal power (3.4 GWth). The PWR has three fuel compositions of 2.0, 3.5 and 4.1 wt% {sup 235}U contents. For preliminary calculation we adopted a standard burn-up chain model provided by MVP-BURN. The chain model treated 21 heavy nuclides and 50 fission products. The MVB-BURN code utilized JENDL 3.3 as nuclear data library. We confirm that the antielectron neutrino flux in the low energy region increases with burn-up of nuclear fuel. The antielectron-neutrino spectrum in low energy region is influenced by beta emitter nuclides with low Q value in beta decay (e.g. {sup 241}Pu) which is influenced by burp-up level: Low energy antielectron-neutrino spectra or emission rates increase when beta emitters with low Q value in beta decay accumulate. Our result shows the flux of low energy reactor neutrinos increases with burn-up of nuclear fuel.

  1. Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.

    Science.gov (United States)

    Mondal, Abhisek; Datta, Saumen

    2017-06-01

    Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  2. 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)

  3. Time-dependent density functional calculation of the energy loss of antiprotons colliding with metallic nanoshells

    International Nuclear Information System (INIS)

    Quijada, M.; Borisov, A.G.; Muino, R.D.

    2008-01-01

    Time-dependent density functional theory is used to study the interaction between antiprotons and metallic nanoshells. The ground state electronic properties of the nanoshell are obtained in the jellium approximation. The energy lost by the antiproton during the collision is calculated and compared to that suffered by antiprotons traveling in metal clusters. The resulting energy loss per unit path length of material in thin nanoshells is larger than the corresponding quantity for clusters. It is shown that the collision process can be interpreted as the antiproton crossing of two nearly bi-dimensional independent metallic systems. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  4. Using the probability method for multigroup calculations of reactor cells in a thermal energy range

    International Nuclear Information System (INIS)

    Rubin, I.E.; Pustoshilova, V.S.

    1984-01-01

    The possibility of using the transmission probability method with performance inerpolation for determining spatial-energy neutron flux distribution in cells of thermal heterogeneous reactors is considered. The results of multigroup calculations of several uranium-water plane and cylindrical cells with different fuel enrichment in a thermal energy range are given. A high accuracy of results is obtained with low computer time consumption. The use of the transmission probability method is particularly reasonable in algorithms of the programmes compiled computer with significant reserve of internal memory

  5. TRANGE: computer code to calculate the energy beam degradation in target stack

    International Nuclear Information System (INIS)

    Bellido, Luis F.

    1995-07-01

    A computer code to calculate the projectile energy degradation along a target stack was developed for an IBM or compatible personal microcomputer. A comparison of protons and deuterons bombarding uranium and aluminium targets was made. The results showed that the data obtained with TRANGE were in agreement with other computers code such as TRIM, EDP and also using Williamsom and Janni range and stopping power tables. TRANGE can be used for any charged particle ion, for energies between 1 to 100 MeV, in metal foils and solid compounds targets. (author). 8 refs., 2 tabs

  6. Measurement and calculation of fast neutron flux in a zero-energy reactor

    International Nuclear Information System (INIS)

    Day, D.H.; Fox, W.N.; Hyder, H.R.

    1963-05-01

    An activation technique for measuring relative fast neutron fluxes is described which has some advantages over the normal method using U238 fission. The technique is based on the formation of Rh 103 after inelastic scattering of neutrons above 100 keV in energy. This isomer decays with a 57.4 minute half-life giving an easily measurable γ-activity. The energy dependence of the inelastic scattering cross-section of Rh 103 is similar to that of the fission cross-section of U 238 thus making the results of direct relevance to reactor calculations. Using the Rh 103 activation technique, measurements have been made of the fast neutron flux distribution in a typical pressure tube heavy water lattice and are compared in this report with theoretical calculations using the MONTE CARLO method. (author)

  7. An efficient parallel algorithm for the calculation of canonical MP2 energies.

    Science.gov (United States)

    Baker, Jon; Pulay, Peter

    2002-09-01

    We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies (Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543). It is based on the Saebo-Almlöf direct-integral transformation, coupled with an efficient prescreening of the AO integrals. The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin-sort prior to the second half-transformation. Results are presented for systems with up to 2000 basis functions. MP2 energies for molecules with 400-500 basis functions can be routinely calculated to microhartree accuracy on a small number of processors (6-8) in a matter of minutes with modern PC-based parallel computers. Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1150-1156, 2002

  8. 4He binding energy calculation including full tensor-force effects

    Science.gov (United States)

    Fonseca, A. C.

    1989-09-01

    The four-body equations of Alt, Grassberger, and Sandhas are solved in the version where the (2)+(2) subamplitudes are treated exactly by convolution, using one-term separable Yamaguchy nucleon-nucleon potentials in the 1S0 and 3S1-3D1 channels. The resulting jp=1/2+ and (3/2+ three-body subamplitudes are represented in a separable form using the energy-dependent pole expansion. Converged bound-state results are calculated for the first time using the full interaction, and are compared with those obtained from a simplified treatment of the tensor force. The Tjon line that correlates three-nucleon and four-nucleon binding energies is shown using different nucleon-nucleon potentials. In all calculations the Coulomb force has been neglected.

  9. High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

    Science.gov (United States)

    Emery, Antoine A.; Wolverton, Chris

    2017-10-01

    ABO3 perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In this work, we present an exhaustive dataset of formation energies of 5,329 cubic and distorted perovskites that were calculated using first-principles density functional theory. In addition to formation energies, several additional properties such as oxidation states, band gap, oxygen vacancy formation energy, and thermodynamic stability with respect to all phases in the Open Quantum Materials Database are also made publicly available. This large dataset for this ubiquitous crystal structure type contains 395 perovskites that are predicted to be thermodynamically stable, of which many have not yet been experimentally reported, and therefore represent theoretical predictions. The dataset thus opens avenues for future use, including materials discovery in many research-active areas.

  10. Calculation of positron binding energies using the generalized any particle propagator theory

    International Nuclear Information System (INIS)

    Romero, Jonathan; Charry, Jorge A.; Flores-Moreno, Roberto; Varella, Márcio T. do N.; Reyes, Andrés

    2014-01-01

    We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work, we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ∼0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach

  11. Analysis of Wind Data, Calculation of Energy Yield Potential, and Micrositing Application with WAsP

    Directory of Open Access Journals (Sweden)

    Fatih Topaloğlu

    2018-01-01

    Full Text Available The parameters required for building a wind power plant have been calculated using the fuzzy logic method by means of Wind Atlas Analysis and Application Program (WAsP in this study. Overall objectives of the program include analysis of raw data, evaluation of wind and climate, construction of a wind atlas, and estimation of wind power potential. With the analysis performed in the application, the average wind velocity, average power density, energy potential from micrositing, capacity factor, unit cost price, and period of redemption have been calculated, which are needed by the project developer during the decision-making stage and intended to be used as the input unit in the fuzzy logic-based system designed. It is aimed at processing the parameters calculated by the designed fuzzy logic-based decision-making system at the rule base and generating a compatibility factor that will allow for making the final decision in building wind power plants.

  12. Calculations of energy levels and electromagnetic properties for tellurium pair isotopes, by unified method

    International Nuclear Information System (INIS)

    Teixeira, R.R.P.

    1988-01-01

    Calculations with the Unified Model (vibrator coupled to two particles), of the energy levels and the eletromagnetic properties have been performed and compared with the twelve pair isotopes from tellurium with A between 112 and 134. The results were analysed using as particles interaction: pairing and SDI (Surface Delta Interaction). The SDI and 3 fonons collective states were used in the fittings, and a syntematic comparison between the theoretical and experimental results was made. The dependence of the results with the model parameters was determined, through large variation sof them. Calculations using 4 fonons have been made, and the importance of the introduced variations in the results was discussed. Calculations have been made in the VAX Computer of the Pelletron at IFUSP. (author) [pt

  13. Calculations of the energy spectra of Zn, Ga and Ge isotopes by the shell model

    International Nuclear Information System (INIS)

    Sakakura, M.; Shikata, Y.; Arima, A.; Sebe, T.

    1979-01-01

    The effective Hamiltonian which was determined empirically by Koops and Glaudemans is tested in shell model calculations for the 65-68 Zn, 67-69 Ga, and 68-70 Ge nuclei in the full (1p 3 / 2 , 0f 5 / 2 , 1p 1 / 2 )n space. The resulting energy spectra are compared with the experimental spectra and results of previous calculations. The overall agreement with experiment is as satisfactory for these nuclei as for the Ni and Cu isotopes, by which the Hamiltonian was determined. It is noticed that the spectra of 67 Zn and 67 , 69 Ga calculated in this work are similar to those provided by the Alaga model. (orig.) [de

  14. Calculation of Multisphere Neutron Spectrometer Response Functions in Energy Range up to 20 MeV

    CERN Document Server

    Martinkovic, J

    2005-01-01

    Multisphere neutron spectrometer is a basic instrument of neutron measurements in the scattered radiation field at charged-particles accelerators for radiation protection and dosimetry purposes. The precise calculation of the spectrometer response functions is a necessary condition of the propriety of neutron spectra unfolding. The results of the response functions calculation for the JINR spectrometer with LiI(Eu) detector (a set of 6 homogeneous and 1 heterogeneous moderators, "bare" detector within cadmium cover and without it) at two geometries of the spectrometer irradiation - in uniform monodirectional and uniform isotropic neutron fields - are given. The calculation was carried out by the code MCNP in the neutron energy range 10$^{-8}$-20 MeV.

  15. 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

  16. 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.

  17. 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.

  18. Energy Payback Time Calculation for a Building Integrated Semitransparent Thermal (BISPVT) System with Air Duct

    OpenAIRE

    Kanchan Mudgil; Deepali Kamthania

    2013-01-01

    This paper evaluates the energy payback time (EPBT) of building integrated photovoltaic thermal (BISPVT) system for Srinagar, India. Three different photovoltaic (PV) modules namely mono crystalline silicon (m-Si), poly crystalline silicon (p-Si), and amorphous silicon (a-Si) have been considered for calculation of EPBT. It is found that, the EPBT is lowest in m-Si. Hence, integration of m-Si PV modules on the roof of a room is economical.

  19. 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

  20. Bimodality emerges from transport model calculations of heavy ion collisions at intermediate energy

    Science.gov (United States)

    Mallik, S.; Das Gupta, S.; Chaudhuri, G.

    2016-04-01

    This work is a continuation of our effort [S. Mallik, S. Das Gupta, and G. Chaudhuri, Phys. Rev. C 91, 034616 (2015)], 10.1103/PhysRevC.91.034616 to examine if signatures of a phase transition can be extracted from transport model calculations of heavy ion collisions at intermediate energy. A signature of first-order phase transition is the appearance of a bimodal distribution in Pm(k ) in finite systems. Here Pm(k ) is the probability that the maximum of the multiplicity distribution occurs at mass number k . Using a well-known model for event generation [Botzmann-Uehling-Uhlenbeck (BUU) plus fluctuation], we study two cases of central collision: mass 40 on mass 40 and mass 120 on mass 120. Bimodality is seen in both the cases. The results are quite similar to those obtained in statistical model calculations. An intriguing feature is seen. We observe that at the energy where bimodality occurs, other phase-transition-like signatures appear. There are breaks in certain first-order derivatives. We then examine if such breaks appear in standard BUU calculations without fluctuations. They do. The implication is interesting. If first-order phase transition occurs, it may be possible to recognize that from ordinary BUU calculations. Probably the reason this has not been seen already is because this aspect was not investigated before.

  1. Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package.

    Science.gov (United States)

    Kaus, Joseph W; Pierce, Levi T; Walker, Ross C; McCammont, J Andrew

    2013-09-10

    Alchemical transformations are widely used methods to calculate free energies. Amber has traditionally included support for alchemical transformations as part of the sander molecular dynamics (MD) engine. Here we describe the implementation of a more efficient approach to alchemical transformations in the Amber MD package. Specifically we have implemented this new approach within the more computational efficient and scalable pmemd MD engine that is included with the Amber MD package. The majority of the gain in efficiency comes from the improved design of the calculation, which includes better parallel scaling and reduction in the calculation of redundant terms. This new implementation is able to reproduce results from equivalent simulations run with the existing functionality, but at 2.5 times greater computational efficiency. This new implementation is also able to run softcore simulations at the λ end states making direct calculation of free energies more accurate, compared to the extrapolation required in the existing implementation. The updated alchemical transformation functionality will be included in the next major release of Amber (scheduled for release in Q1 2014) and will be available at http://ambermd.org, under the Amber license.

  2. Weather data for simplified energy calculation methods. Volume IV. United States: WYEC data

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.

    1984-08-01

    The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 23 cities using Weather Year for Energy Calculations (WYEC) source weather data. Considerable overlap is present in cities (21) covered by both the TRY and WYEC data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.

  3. Towards accurate free energy calculations in ligand protein-binding studies.

    Science.gov (United States)

    Steinbrecher, Thomas; Labahn, Andreas

    2010-01-01

    Cells contain a multitude of different chemical reaction paths running simultaneously and quite independently next to each other. This amazing feat is enabled by molecular recognition, the ability of biomolecules to form stable and specific complexes with each other and with their substrates. A better understanding of this process, i.e. of the kinetics, structures and thermodynamic properties of biomolecule binding, would be invaluable in the study of biological systems. In addition, as the mode of action of many pharmaceuticals is based upon their inhibition or activation of biomolecule targets, predictive models of small molecule receptor binding are very helpful tools in rational drug design. Since the goal here is normally to design a new compound with a high inhibition strength, one of the most important thermodynamic properties is the binding free energy DeltaG(0). The prediction of binding constants has always been one of the major goals in the field of computational chemistry, because the ability to reliably assess a hypothetical compound's binding properties without having to synthesize it first would save a tremendous amount of work. The different approaches to this question range from fast and simple empirical descriptor methods to elaborate simulation protocols aimed at putting the computation of free energies onto a solid foundation of statistical thermodynamics. While the later methods are still not suited for the screenings of thousands of compounds that are routinely performed in computational drug design studies, they are increasingly put to use for the detailed study of protein ligand interactions. This review will focus on molecular mechanics force field based free energy calculations and their application to the study of protein ligand interactions. After a brief overview of other popular methods for the calculation of free energies, we will describe recent advances in methodology and a variety of exemplary studies of molecular dynamics

  4. GEDAE-LaB: A Free Software to Calculate the Energy System Contributions during Exercise.

    Science.gov (United States)

    Bertuzzi, Rômulo; Melegati, Jorge; Bueno, Salomão; Ghiarone, Thaysa; Pasqua, Leonardo A; Gáspari, Arthur Fernandes; Lima-Silva, Adriano E; Goldman, Alfredo

    2016-01-01

    The aim of the current study is to describe the functionality of free software developed for energy system contributions and energy expenditure calculation during exercise, namely GEDAE-LaB. Eleven participants performed the following tests: 1) a maximal cycling incremental test to measure the ventilatory threshold and maximal oxygen uptake (V̇O2max); 2) a cycling workload constant test at moderate domain (90% ventilatory threshold); 3) a cycling workload constant test at severe domain (110% V̇O2max). Oxygen uptake and plasma lactate were measured during the tests. The contributions of the aerobic (AMET), anaerobic lactic (LAMET), and anaerobic alactic (ALMET) systems were calculated based on the oxygen uptake during exercise, the oxygen energy equivalents provided by lactate accumulation, and the fast component of excess post-exercise oxygen consumption, respectively. In order to assess the intra-investigator variation, four different investigators performed the analyses independently using GEDAE-LaB. A direct comparison with commercial software was also provided. All subjects completed 10 min of exercise at moderate domain, while the time to exhaustion at severe domain was 144 ± 65 s. The AMET, LAMET, and ALMET contributions during moderate domain were about 93, 2, and 5%, respectively. The AMET, LAMET, and ALMET contributions during severe domain were about 66, 21, and 13%, respectively. No statistical differences were found between the energy system contributions and energy expenditure obtained by GEDAE-LaB and commercial software for both moderate and severe domains (P > 0.05). The ICC revealed that these estimates were highly reliable among the four investigators for both moderate and severe domains (all ICC ≥ 0.94). These findings suggest that GEDAE-LaB is a free software easily comprehended by users minimally familiarized with adopted procedures for calculations of energetic profile using oxygen uptake and lactate accumulation during exercise. By

  5. 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

  6. 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)

  7. 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)

  8. Continuous energy Monte Carlo calculations for randomly distributed spherical fuels based on statistical geometry model

    Energy Technology Data Exchange (ETDEWEB)

    Murata, Isao [Osaka Univ., Suita (Japan); Mori, Takamasa; Nakagawa, Masayuki; Itakura, Hirofumi

    1996-03-01

    The method to calculate neutronics parameters of a core composed of randomly distributed spherical fuels has been developed based on a statistical geometry model with a continuous energy Monte Carlo method. This method was implemented in a general purpose Monte Carlo code MCNP, and a new code MCNP-CFP had been developed. This paper describes the model and method how to use it and the validation results. In the Monte Carlo calculation, the location of a spherical fuel is sampled probabilistically along the particle flight path from the spatial probability distribution of spherical fuels, called nearest neighbor distribution (NND). This sampling method was validated through the following two comparisons: (1) Calculations of inventory of coated fuel particles (CFPs) in a fuel compact by both track length estimator and direct evaluation method, and (2) Criticality calculations for ordered packed geometries. This method was also confined by applying to an analysis of the critical assembly experiment at VHTRC. The method established in the present study is quite unique so as to a probabilistic model of the geometry with a great number of spherical fuels distributed randomly. Realizing the speed-up by vector or parallel computations in future, it is expected to be widely used in calculation of a nuclear reactor core, especially HTGR cores. (author).

  9. A novel method of calculating the energy deposition curve of nanosecond pulsed surface dielectric barrier discharge

    International Nuclear Information System (INIS)

    He, Kun; Wang, Xinying; Lu, Jiayu; Cui, Quansheng; Pang, Lei; Di, Dongxu; Zhang, Qiaogen

    2015-01-01

    To obtain the energy deposition curve is very important in the fields to which nanosecond pulse dielectric barrier discharges (NPDBDs) are applied. It helps the understanding of the discharge physics and fast gas heating. In this paper, an equivalent circuit model, composed of three capacitances, is introduced and a method of calculating the energy deposition curve is proposed for a nanosecond pulse surface dielectric barrier discharge (NPSDBD) plasma actuator. The capacitance C d and the energy deposition curve E R are determined by mathematically proving that the mapping from C d to E R is bijective and numerically searching one C d that satisfies the requirement for E R to be a monotonically non-decreasing function. It is found that the value of capacitance C d varies with the amplitude of applied pulse voltage due to the change of discharge area and is dependent on the polarity of applied voltage. The bijectiveness of the mapping from C d to E R in nanosecond pulse volumetric dielectric barrier discharge (NPVDBD) is demonstrated and the feasibility of the application of the new method to NPVDBD is validated. This preliminarily shows a high possibility of developing a unified approach to calculate the energy deposition curve in NPDBD. (paper)

  10. Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A Review

    Science.gov (United States)

    Miao, Yinglong; McCammon, J. Andrew

    2016-01-01

    Free energy calculations are central to understanding the structure, dynamics and function of biomolecules. Yet insufficient sampling of biomolecular configurations is often regarded as one of the main sources of error. Many enhanced sampling techniques have been developed to address this issue. Notably, enhanced sampling methods based on biasing collective variables (CVs), including the widely used umbrella sampling, adaptive biasing force and metadynamics, have been discussed in a recent excellent review (Abrams and Bussi, Entropy, 2014). Here, we aim to review enhanced sampling methods that do not require predefined system-dependent CVs for biomolecular simulations and as such do not suffer from the hidden energy barrier problem as encountered in the CV-biasing methods. These methods include, but are not limited to, replica exchange/parallel tempering, self-guided molecular/Langevin dynamics, essential energy space random walk and accelerated molecular dynamics. While it is overwhelming to describe all details of each method, we provide a summary of the methods along with the applications and offer our perspectives. We conclude with challenges and prospects of the unconstrained enhanced sampling methods for accurate biomolecular free energy calculations. PMID:27453631

  11. Free-energy calculations for semi-flexible macromolecules: Applications to DNA knotting and looping

    International Nuclear Information System (INIS)

    Giovan, Stefan M.; Scharein, Robert G.; Hanke, Andreas; Levene, Stephen D.

    2014-01-01

    We present a method to obtain numerically accurate values of configurational free energies of semiflexible macromolecular systems, based on the technique of thermodynamic integration combined with normal-mode analysis of a reference system subject to harmonic constraints. Compared with previous free-energy calculations that depend on a reference state, our approach introduces two innovations, namely, the use of internal coordinates to constrain the reference states and the ability to freely select these reference states. As a consequence, it is possible to explore systems that undergo substantially larger fluctuations than those considered in previous calculations, including semiflexible biopolymers having arbitrary ratios of contour length L to persistence length P. To validate the method, high accuracy is demonstrated for free energies of prime DNA knots with L/P = 20 and L/P = 40, corresponding to DNA lengths of 3000 and 6000 base pairs, respectively. We then apply the method to study the free-energy landscape for a model of a synaptic nucleoprotein complex containing a pair of looped domains, revealing a bifurcation in the location of optimal synapse (crossover) sites. This transition is relevant to target-site selection by DNA-binding proteins that occupy multiple DNA sites separated by large linear distances along the genome, a problem that arises naturally in gene regulation, DNA recombination, and the action of type-II topoisomerases

  12. Free-energy calculations for semi-flexible macromolecules: Applications to DNA knotting and looping

    Energy Technology Data Exchange (ETDEWEB)

    Giovan, Stefan M. [Department of Molecular and Cell Biology, University of Texas at Dallas, Richardson, Texas 75083 (United States); Scharein, Robert G. [Hypnagogic Software, Vancouver, British Columbia V6K 1V6 (Canada); Hanke, Andreas [Department of Physics and Astronomy, University of Texas at Brownsville, Brownsville, Texas 78520 (United States); Levene, Stephen D., E-mail: sdlevene@utdallas.edu [Department of Molecular and Cell Biology, University of Texas at Dallas, Richardson, Texas 75083 (United States); Department of Bioengineering, University of Texas at Dallas, Richardson, Texas 75083 (United States); Department of Physics, University of Texas at Dallas, Richardson, Texas 75083 (United States)

    2014-11-07

    We present a method to obtain numerically accurate values of configurational free energies of semiflexible macromolecular systems, based on the technique of thermodynamic integration combined with normal-mode analysis of a reference system subject to harmonic constraints. Compared with previous free-energy calculations that depend on a reference state, our approach introduces two innovations, namely, the use of internal coordinates to constrain the reference states and the ability to freely select these reference states. As a consequence, it is possible to explore systems that undergo substantially larger fluctuations than those considered in previous calculations, including semiflexible biopolymers having arbitrary ratios of contour length L to persistence length P. To validate the method, high accuracy is demonstrated for free energies of prime DNA knots with L/P = 20 and L/P = 40, corresponding to DNA lengths of 3000 and 6000 base pairs, respectively. We then apply the method to study the free-energy landscape for a model of a synaptic nucleoprotein complex containing a pair of looped domains, revealing a bifurcation in the location of optimal synapse (crossover) sites. This transition is relevant to target-site selection by DNA-binding proteins that occupy multiple DNA sites separated by large linear distances along the genome, a problem that arises naturally in gene regulation, DNA recombination, and the action of type-II topoisomerases.

  13. Calculation of the surface energy of hcp-metals with the empirical electron theory

    International Nuclear Information System (INIS)

    Fu Baoqin; Liu Wei; Li Zhilin

    2009-01-01

    A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

  14. Evaluated Nuclear Data Library for Transport Calculations at Energies up to 150 MeV

    International Nuclear Information System (INIS)

    Korovin, Yu.A.; Konobeyev, A.Yu.; Pilnov, G.B.; Stankovskiy, A.Yu.

    2005-01-01

    A new evaluated nuclear data library has been created. The library consists of two sub-libraries for neutron and proton incident particles. The first version of neutron sub-library has been completed and described in the present paper. The library contains nuclear data for transport, heating, and shielding applications for 242 nuclides ranging in atomic number from 8 to 82 in the energy region of primary neutrons from 10-5 eV to 150 MeV. Data below 20 MeV are taken mainly from ENDF/B-VI (Revision 8) and for some nuclides, from the JENDL-3.3 and JEFF-3.0 libraries. The evaluation of emitted particle energy and angular distributions at the energies above 20 MeV was performed with the help of the ALICE/ASH code and the analysis of available experimental data. The total cross sections, elastic cross sections, and elastic scattering angular distributions were calculated with the help of the coupled channel model. The results of the calculation were adjusted to the data from ENDF/B-VI, JENDL-3.3m or JEFF-3.0 at the neutron energy equal to 20 MeV. The library is written in ENDF/B-VI format using the MF=3/MT=5 and MF=6/MT=5 representations

  15. Monte Carlo dose calculation improvements for low energy electron beams using eMC

    International Nuclear Information System (INIS)

    Fix, Michael K; Frei, Daniel; Volken, Werner; Born, Ernst J; Manser, Peter; Neuenschwander, Hans

    2010-01-01

    The electron Monte Carlo (eMC) dose calculation algorithm in Eclipse (Varian Medical Systems) is based on the macro MC method and is able to predict dose distributions for high energy electron beams with high accuracy. However, there are limitations for low energy electron beams. This work aims to improve the accuracy of the dose calculation using eMC for 4 and 6 MeV electron beams of Varian linear accelerators. Improvements implemented into the eMC include (1) improved determination of the initial electron energy spectrum by increased resolution of mono-energetic depth dose curves used during beam configuration; (2) inclusion of all the scrapers of the applicator in the beam model; (3) reduction of the maximum size of the sphere to be selected within the macro MC transport when the energy of the incident electron is below certain thresholds. The impact of these changes in eMC is investigated by comparing calculated dose distributions for 4 and 6 MeV electron beams at source to surface distance (SSD) of 100 and 110 cm with applicators ranging from 6 x 6 to 25 x 25 cm 2 of a Varian Clinac 2300C/D with the corresponding measurements. Dose differences between calculated and measured absolute depth dose curves are reduced from 6% to less than 1.5% for both energies and all applicators considered at SSD of 100 cm. Using the original eMC implementation, absolute dose profiles at depths of 1 cm, d max and R50 in water lead to dose differences of up to 8% for applicators larger than 15 x 15 cm 2 at SSD 100 cm. Those differences are now reduced to less than 2% for all dose profiles investigated when the improved version of eMC is used. At SSD of 110 cm the dose difference for the original eMC version is even more pronounced and can be larger than 10%. Those differences are reduced to within 2% or 2 mm with the improved version of eMC. In this work several enhancements were made in the eMC algorithm leading to significant improvements in the accuracy of the dose calculation

  16. Monte Carlo dose calculation improvements for low energy electron beams using eMC.

    Science.gov (United States)

    Fix, Michael K; Frei, Daniel; Volken, Werner; Neuenschwander, Hans; Born, Ernst J; Manser, Peter

    2010-08-21

    The electron Monte Carlo (eMC) dose calculation algorithm in Eclipse (Varian Medical Systems) is based on the macro MC method and is able to predict dose distributions for high energy electron beams with high accuracy. However, there are limitations for low energy electron beams. This work aims to improve the accuracy of the dose calculation using eMC for 4 and 6 MeV electron beams of Varian linear accelerators. Improvements implemented into the eMC include (1) improved determination of the initial electron energy spectrum by increased resolution of mono-energetic depth dose curves used during beam configuration; (2) inclusion of all the scrapers of the applicator in the beam model; (3) reduction of the maximum size of the sphere to be selected within the macro MC transport when the energy of the incident electron is below certain thresholds. The impact of these changes in eMC is investigated by comparing calculated dose distributions for 4 and 6 MeV electron beams at source to surface distance (SSD) of 100 and 110 cm with applicators ranging from 6 x 6 to 25 x 25 cm(2) of a Varian Clinac 2300C/D with the corresponding measurements. Dose differences between calculated and measured absolute depth dose curves are reduced from 6% to less than 1.5% for both energies and all applicators considered at SSD of 100 cm. Using the original eMC implementation, absolute dose profiles at depths of 1 cm, d(max) and R50 in water lead to dose differences of up to 8% for applicators larger than 15 x 15 cm(2) at SSD 100 cm. Those differences are now reduced to less than 2% for all dose profiles investigated when the improved version of eMC is used. At SSD of 110 cm the dose difference for the original eMC version is even more pronounced and can be larger than 10%. Those differences are reduced to within 2% or 2 mm with the improved version of eMC. In this work several enhancements were made in the eMC algorithm leading to significant improvements in the accuracy of the dose

  17. Absolute Hydration Free Energy of Proton from First Principles Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Zhan, Chang-Guo; Dixon, David A.

    2001-01-01

    The absolute hydration free energy of the proton, DGhyd298(H+), is one of the fundamental quantities for the thermodynamics of aqueous systems. Its exact value remains unknown despite extensive experimental and computational efforts. We report a first-principles determination of DGhyd298(H+) by using the latest developments in electronic structure theory and massively parallel computers. DGhyd298(H+) is accurately predicted to be -262.4 kcal/mol based on high-level, first-principles solvation-included electronic structure calculations. The absolute hydration free energies of other cations can be obtained by using appropriate available thermodynamic data in combination with this value. The high accuracy of the predicted absolute hydration free energy of proton is confirmed by applying the same protocol to predict DGhyd298(Li+)

  18. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben

    2012-10-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations are based on the Müller-Schottky equation, which is modified to include different atomic neighborhoods and their characteristic bonds. The local environment is considered up to the fifth next nearest neighbors. To compare the experimental with simulated APT data, the AtomVicinity algorithm, which provides statistical information about the positions of the neighboring atoms, is applied. The quality of this information is influenced by the field evaporation behavior of the different species, which is connected to the bonding energies. © Microscopy Society of America 2012.

  19. An intranuclear cascade calculation of high-energy heavy-ion interactions

    International Nuclear Information System (INIS)

    Yariv, Y.; Fraenkel, Z.

    1979-01-01

    The intranuclear cascade model of Chen is extended to high-energy reactions between two heavy ions. The results of the calculations are compared with experimental results for the inclusive proton and pion cross sections, two-particle correlations, particle multiplicity distributions and spallation cross section distributions from light ( 12 C+ 12 C) to heavy( 40 Ar + 238 U) projectile-target systems in the laboratory bombarding energy range E/A=250-1000 MeV. The comparison shows that the model is fairly successful in reproducing the various aspects of high-energy reactions between heavy ions. It is also shown that the assumption that high particle multiplicities are indicative of ''central'' (small impact parameter) collisions are well founded for heavy projectile-target systems. (B.G.)

  20. Research on a wavefront aberration calculation method for a laser energy gradient attenuator

    International Nuclear Information System (INIS)

    Dong, Tingting; Han, Xu; Chen, Chi; Fu, Yuegang; Li, Ming

    2013-01-01

    When a laser energy gradient attenuator is working, there is an inhomogeneous temperature distribution in the whole of the glass because of the non-uniform light energy absorption. This will lead to optical performance reduction. An integrated opto-thermal–mechanical method is proposed to calculate the wavefront aberration for analysis of the thermal effect of the system. Non-sequential optical analysis is used for computing the absorbed energy distribution. The finite element analysis program solves the temperature distribution and the deformations of nodes on the surfaces. An interface routine is created to fit the surface shape and the index field, and extended Zernike polynomials are introduced to get a higher fitting precision. Finally, the parameters are imported to the CodeV optical design program automatically, and the user defined gradient index material is ray traced to obtain the wavefront aberration. The method can also be used in other optical systems for thermal effect analysis. (letter)

  1. Molecular mechanics calculations of proteins. Comparison of different energy minimization strategies

    DEFF Research Database (Denmark)

    Christensen, I T; Jørgensen, Flemming Steen

    1997-01-01

    A general strategy for performing energy minimization of proteins using the SYBYL molecular modelling program has been developed. The influence of several variables including energy minimization procedure, solvation, dielectric function and dielectric constant have been investigated in order...... to develop a general method, which is capable of producing high quality protein structures. Avian pancreatic polypeptide (APP) and bovine pancreatic phospholipase A2 (BP PLA2) were selected for the calculations, because high quality X-ray structures exist and because all classes of secondary structure...... for this protein. Energy minimized structures of the trimeric PLA2 from Indian cobra (N.n.n. PLA2) were used for assessing the impact of protein-protein interactions. Based on the above mentioned criteria, it could be concluded that using the following conditions: Dielectric constant epsilon = 4 or 20; a distance...

  2. Gamma-ray energy buildup factor calculations and shielding effects of some Jordanian building structures

    Science.gov (United States)

    Sharaf, J. M.; Saleh, H.

    2015-05-01

    The shielding properties of three different construction styles, and building materials, commonly used in Jordan, were evaluated using parameters such as attenuation coefficients, equivalent atomic number, penetration depth and energy buildup factor. Geometric progression (GP) method was used to calculate gamma-ray energy buildup factors of limestone, concrete, bricks, cement plaster and air for the energy range 0.05-3 MeV, and penetration depths up to 40 mfp. It has been observed that among the examined building materials, limestone offers highest value for equivalent atomic number and linear attenuation coefficient and the lowest values for penetration depth and energy buildup factor. The obtained buildup factors were used as basic data to establish the total equivalent energy buildup factors for three different multilayer construction styles using an iterative method. The three styles were then compared in terms of fractional transmission of photons at different incident photon energies. It is concluded that, in case of any nuclear accident, large multistory buildings with five layers exterior walls, style A, could effectively attenuate radiation more than small dwellings of any construction style.

  3. The fifth Atomic Energy Research dynamic benchmark calculation with HEXTRAN-SMABRE

    International Nuclear Information System (INIS)

    Haenaelaeinen, Anitta

    1998-01-01

    The fifth Atomic Energy Research dynamic benchmark is the first Atomic Energy Research benchmark for coupling of the thermohydraulic codes and three-dimensional reactor dynamic core models. In VTT HEXTRAN 2.7 is used for the core dynamics and SMABRE 4.6 as a thermohydraulic model for the primary and secondary loops. The plant model for SMABRE is based mainly on two input models. the Loviisa model and standard WWER-440/213 plant model. The primary circuit includes six separate loops, totally 505 nodes and 652 junctions. The reactor pressure vessel is divided into six parallel channels. In HEXTRAN calculation 176 symmetry is used in the core. In the sequence of main steam header break at the hot standby state, the liquid temperature is decreased symmetrically in the core inlet which leads to return to power. In the benchmark, no isolations of the steam generators are assumed and the maximum core power is about 38 % of the nominal power at four minutes after the break opening in the HEXTRAN-SMABRE calculation. Due to boric acid in the high pressure safety injection water, the power finally starts to decrease. The break flow is pure steam in the HEXTRAN-SMABRE calculation during the whole transient even in the swell levels in the steam generators are very high due to flashing. Because of sudden peaks in the preliminary results of the steam generator heat transfer, the SMABRE drift-flux model was modified. The new model is a simplified version of the EPRI correlation based on test data. The modified correlation behaves smoothly. In the calculations nuclear data is based on the ENDF/B-IV library and it has been evaluated with the CASMO-HEX code. The importance of the nuclear data was illustrated by repeating the benchmark calculation with using three different data sets. Optimal extensive data valid from hot to cold conditions were not available for all types of fuel enrichments needed in this benchmark.(Author)

  4. 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

  5. TASK 2.5.4 DEVELOPMENT OF AN ENERGY SAVINGS CALCULATOR

    Energy Technology Data Exchange (ETDEWEB)

    Miller, William A [ORNL; New, Joshua Ryan [ORNL; Desjarlais, Andre Omer [ORNL; Huang, Joe [Lawrence Berkeley National Laboratory (LBNL); Erdem, Ender [Lawrence Berkeley National Laboratory (LBNL); Ronnen, Levinson [Lawrence Berkeley National Laboratory (LBNL)

    2010-03-01

    California s major energy utilities and the California Energy Commission (CEC) are seeking to allocate capital that yields the greatest return on investment for energy infrastructure that meets any part of the need for reliable supplies of energy. The utilities are keenly interested in knowing the amount of electrical energy savings that would occur if cool roof color materials are adopted in the building market. To meet this need the Oak Ridge National Laboratory and the Lawrence Berkeley National Laboratory (LBNL) have been collaborating on a Public Interest Energy Research (PIER) project to develop an industry-consensus energy-savings calculator. The task was coordinated with an ongoing effort supported by the DOE to develop one calculator to achieve both the DOE and the EPA objectives for deployment of cool roof products. Recent emphasis on domestic building energy use has made the work a top priority by the Department of Energy s (DOE) Building Technologies Program. The Roof Savings Calculator (RSC) tool is designed to help building owners, manufacturers, distributors, contractors and practitioners easily run complex simulations. The latest web technologies and usability design were employed to provide an easy input interface to an annual simulation of hour-by-hour, whole-building performance using the world-class simulation tools DOE-2.1E and AtticSim. Building defaults were assigned based on the best available statistical evidence and can provide energy and cost savings after the user selects nothing more than the building location. A key goal for the tool is to promote the energy benefits of cool color tile, metal and asphalt shingle roof products and other energy saving systems. The RSC tool focuses on applications for the roof and attic; however, the code conducts a whole building simulation that puts the energy and heat flows of the roof and attic into the perspective of the whole house. An annual simulation runs in about 30 sec. In addition to cool

  6. High energy nuclear reactions ('Spallation') and their application in calculation of the Acceleration Driven Systems (ADS)

    International Nuclear Information System (INIS)

    Rossi, Pedro Carlos Russo

    2011-01-01

    This work presents a study of high energy nuclear reactions which are fundamental to dene the source term in accelerator driven systems. These nuclear reactions, also known as spallation, consist in the interaction of high energetic hadrons with nucleons in the atomic nucleus. The phenomenology of these reactions consist in two step. In the rst, the proton interacts through multiple scattering in a process called intra-nuclear cascade. It is followed by a step in which the excited nucleus, coming from the intranuclear cascade, could either, evaporates particles to achieve a moderate energy state or fission. This process is known as competition between evaporation and fission. In this work the main nuclear models, Bertini and Cugnon are reviewed, since these models are fundamental for design purposes of the source term in ADS, due to lack of evaluated nuclear data for these reactions. The implementation and validation of the calculation methods for the design of the source is carried out to implement the methodology of source design using the program MCNPX (Monte Carlo N-Particle eXtended), devoted to calculation of transport of these particles and the validation performed by an international cooperation together with a Coordinated Research Project (CRP) of the International Atomic Energy Agency and available jobs, in order to qualify the calculations on nuclear reactions and the de-excitation channels involved, providing a state of the art of design and methodology for calculating external sources of spallation for source driven systems. The CRISP, is a brazilian code for the phenomenological description of the reactions involved and the models implemented in the code were reviewed and improved to continue the qualification process. Due to failure of the main models in describing the production of light nuclides, the multifragmentation reaction model was studied. Because the discrepancies in the calculations of production of these nuclides are attributes to the

  7. Continuous energy Monte Carlo method based homogenization multi-group constants calculation

    International Nuclear Information System (INIS)

    Li Mancang; Wang Kan; Yao Dong

    2012-01-01

    The efficiency of the standard two-step reactor physics calculation relies on the accuracy of multi-group constants from the assembly-level homogenization process. In contrast to the traditional deterministic methods, generating the homogenization cross sections via Monte Carlo method overcomes the difficulties in geometry and treats energy in continuum, thus provides more accuracy parameters. Besides, the same code and data bank can be used for a wide range of applications, resulting in the versatility using Monte Carlo codes for homogenization. As the first stage to realize Monte Carlo based lattice homogenization, the track length scheme is used as the foundation of cross section generation, which is straight forward. The scattering matrix and Legendre components, however, require special techniques. The Scattering Event method was proposed to solve the problem. There are no continuous energy counterparts in the Monte Carlo calculation for neutron diffusion coefficients. P 1 cross sections were used to calculate the diffusion coefficients for diffusion reactor simulator codes. B N theory is applied to take the leakage effect into account when the infinite lattice of identical symmetric motives is assumed. The MCMC code was developed and the code was applied in four assembly configurations to assess the accuracy and the applicability. At core-level, A PWR prototype core is examined. The results show that the Monte Carlo based multi-group constants behave well in average. The method could be applied to complicated configuration nuclear reactor core to gain higher accuracy. (authors)

  8. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.

    Science.gov (United States)

    Cournia, Zoe; Allen, Bryce; Sherman, Woody

    2017-12-26

    Accurate in silico prediction of protein-ligand binding affinities has been a primary objective of structure-based drug design for decades due to the putative value it would bring to the drug discovery process. However, computational methods have historically failed to deliver value in real-world drug discovery applications due to a variety of scientific, technical, and practical challenges. Recently, a family of approaches commonly referred to as relative binding free energy (RBFE) calculations, which rely on physics-based molecular simulations and statistical mechanics, have shown promise in reliably generating accurate predictions in the context of drug discovery projects. This advance arises from accumulating developments in the underlying scientific methods (decades of research on force fields and sampling algorithms) coupled with vast increases in computational resources (graphics processing units and cloud infrastructures). Mounting evidence from retrospective validation studies, blind challenge predictions, and prospective applications suggests that RBFE simulations can now predict the affinity differences for congeneric ligands with sufficient accuracy and throughput to deliver considerable value in hit-to-lead and lead optimization efforts. Here, we present an overview of current RBFE implementations, highlighting recent advances and remaining challenges, along with examples that emphasize practical considerations for obtaining reliable RBFE results. We focus specifically on relative binding free energies because the calculations are less computationally intensive than absolute binding free energy (ABFE) calculations and map directly onto the hit-to-lead and lead optimization processes, where the prediction of relative binding energies between a reference molecule and new ideas (virtual molecules) can be used to prioritize molecules for synthesis. We describe the critical aspects of running RBFE calculations, from both theoretical and applied perspectives

  9. 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.

  10. Gaussian optics calculations of the parameters of a magnetic sector energy analyzer

    International Nuclear Information System (INIS)

    Zaluzec, N.J.

    1978-01-01

    The design of a magnetic deflection system for use as an electron energy loss spectrometer can be a complex process if one takes the most general approach. However, for application to materials research the design process can be reduced to three basic steps. First, the qualitative features of the overall system are defined--i.e., incident electron energy, required resolution, type of magnet, the desired focal properties, etc. Secondly, the design parameters necessary to meet these requirements are calculated using the appropriate equations. Finally, once the magnetic field has been specified, ray-tracing techniques can be employed to verify the system response to the conditions defined in the first two steps. The calculation of the parameters of a uniform field magnetic sector analyzer capable of energy resolutions of 20 ppM or better are considered. Higher resolution is attainable; however, for most materials work, more important considerations are the attainment of double focusing to improve S/N, the minimization of aberrations and the achievement of a flat image plane to facilitate parallel data recording

  11. CALCULATING ENERGY STORAGE DUE TO TOPOLOGICAL CHANGES IN EMERGING ACTIVE REGION NOAA AR 11112

    International Nuclear Information System (INIS)

    Tarr, Lucas; Longcope, Dana

    2012-01-01

    The minimum current corona model provides a way to estimate stored coronal energy using the number of field lines connecting regions of positive and negative photospheric flux. This information is quantified by the net flux connecting pairs of opposing regions in a connectivity matrix. Changes in the coronal magnetic field, due to processes such as magnetic reconnection, manifest themselves as changes in the connectivity matrix. However, the connectivity matrix will also change when flux sources emerge or submerge through the photosphere, as often happens in active regions. We have developed an algorithm to estimate the changes in flux due to emergence and submergence of magnetic flux sources. These estimated changes must be accounted for in order to quantify storage and release of magnetic energy in the corona. To perform this calculation over extended periods of time, we must additionally have a consistently labeled connectivity matrix over the entire observational time span. We have therefore developed an automated tracking algorithm to generate a consistent connectivity matrix as the photospheric source regions evolve over time. We have applied this method to NOAA Active Region 11112, which underwent a GOES M2.9 class flare around 19:00 on 2010 October 16th, and calculated a lower bound on the free magnetic energy buildup of ∼8.25 × 10 30 erg over 3 days.

  12. Final results of the fifth three-dimensional dynamic Atomic Energy Research benchmark problem calculations

    International Nuclear Information System (INIS)

    Hadek, J.

    1999-01-01

    The paper gives a brief survey of the fifth three-dimensional dynamic Atomic Energy Research benchmark calculation results received with the code DYN3D/ATHLET at NRI Rez. This benchmark was defined at the seventh Atomic Energy Research Symposium (Hoernitz near Zittau, 1997). Its initiating event is a symmetrical break of the main steam header at the end of the first fuel cycle and hot shutdown conditions with one stuck out control rod group. The calculations were performed with the externally coupled codes ATHLET Mod.1.1 Cycle C and DYN3DH1.1/M3. The standard WWER-440/213 input deck of ATHLET code was adopted for benchmark purposes and for coupling with the code DYN3D. The first part of paper contains a brief characteristics of NPP input deck and reactor core model. The second part shows the time dependencies of important global and local parameters. In comparison with the results published at the eighth Atomic Energy Research Symposium (Bystrice nad Pernstejnem, 1998), the results published in this paper are based on improved ATHLET descriptions of control and safety systems. (Author)

  13. 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.

  14. First lattice calculation of the B-meson binding and kinetic energies

    CERN Document Server

    Crisafulli, M; Martinelli, G; Sachrajda, Christopher T C

    1995-01-01

    We present the first lattice calculation of the B-meson binding energy \\labar and of the kinetic energy -\\lambda_1/2 m_Q of the heavy-quark inside the pseudoscalar B-meson. This calculation has required the non-perturbative subtraction of the power divergences present in matrix elements of the Lagrangian operator \\bar h D_4 h and of the kinetic energy operator \\bar h \\vec D^2 h. The non-perturbative renormalisation of the relevant operators has been implemented by imposing suitable renormalisation conditions on quark matrix elements, in the Landau gauge. Our numerical results have been obtained from several independent numerical simulations at \\beta=6.0 and 6.2, and using, for the meson correlators, the results obtained by the APE group at the same values of \\beta. Our best estimate, obtained by combining results at different values of \\beta, is \\labar =190 \\err{50}{30} MeV. For the \\overline{MS} running mass, we obtain \\overline {m}_b(\\overline {m}_b) =4.17 \\pm 0.06 GeV, in reasonable agreement with previous...

  15. BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

    Science.gov (United States)

    Fu, Haohao; Gumbart, James C; Chen, Haochuan; Shao, Xueguang; Cai, Wensheng; Chipot, Christophe

    2018-03-26

    Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed strategies requires, however, adequate knowledge of the protein-ligand complex, the mathematical background for deriving the underlying theory, and time for setting up the simulations, bookkeeping, and postprocessing. Here, to minimize human intervention, we propose a toolkit aimed at facilitating the accurate estimation of standard binding free energies using a geometrical route, coined the binding free-energy estimator (BFEE), and introduced it as a plug-in of the popular visualization program VMD. Benefitting from recent developments in new collective variables, BFEE can be used to generate the simulation input files, based solely on the structure of the complex. Once the simulations are completed, BFEE can also be utilized to perform the post-treatment of the free-energy calculations, allowing the absolute binding free energy to be estimated directly from the one-dimensional potentials of mean force in simulation outputs. The minimal amount of human intervention required during the whole process combined with the ergonomic graphical interface makes BFEE a very effective and practical tool for the end-user.

  16. [Energy and memory efficient calculation of the accommodation demand in the artificial accommodation system].

    Science.gov (United States)

    Nagel, J A; Beck, C; Harms, H; Stiller, P; Guth, H; Stachs, O; Bretthauer, G

    2010-12-01

    Presbyopia and cataract are gaining more and more importance in the ageing society. Both age-related complaints are accompanied with a loss of the eye's ability to accommodate. A new approach to restore accommodation is the Artificial Accommodation System, an autonomous micro system, which will be implanted into the capsular bag instead of a rigid intraocular lens. The Artificial Accommodation System will, depending on the actual demand for accommodation, autonomously adapt the refractive power of its integrated optical element. One possibility to measure the demand for accommodation non-intrusively is to analyse eye movements. We present an efficient algorithm, based on the CORDIC technique, to calculate the demand for accommodation from magnetic field sensor data. It can be shown that specialised algorithms significantly shorten calculation time without violating precision requirements. Additionally, a communication strategy for the wireless exchange of sensor data between the implants of the left and right eye is introduced. The strategy allows for a one-sided calculation of the demand for accommodation, resulting in an overall reduction of calculation time by 50 %. The presented methods enable autonomous microsystems, such as the Artificial Accommodation System, to save significant amounts of energy, leading to extended autonomous run-times. © Georg Thieme Verlag KG Stuttgart · New York.

  17. Monte Carlo calculation of scattered radiation from applicators in low energy clinical electron beams

    International Nuclear Information System (INIS)

    Jabbari, N.; Hashemi-Malayeri, B.; Farajollahi, A. R.; Kazemnejad, A.

    2007-01-01

    In radiotherapy with electron beams, scattered radiation from an electron applicator influences the dose distribution in the patient. The contribution of this radiation to the patient dose is significant, even in modern accelerators. In most of radiotherapy treatment planning systems, this component is not explicitly included. In addition, the scattered radiation produced by applicators varies based on the applicator design as well as the field size and distance from the applicators. The aim of this study was to calculate the amount of scattered dose contribution from applicators. We also tried to provide an extensive set of calculated data that could be used as input or benchmark data for advanced treatment planning systems that use Monte Carlo algorithms for dose distribution calculations. Electron beams produced by a NEPTUN 10PC medical linac were modeled using the BEAMnrc system. Central axis depth dose curves of the electron beams were measured and calculated, with and without the applicators in place, for different field sizes and energies. The scattered radiation from the applicators was determined by subtracting the central axis depth dose curves obtained without the applicators from that with the applicator. The results of this study indicated that the scattered radiation from the electron applicators of the NEPTUN 10PC is significant and cannot be neglected in advanced treatment planning systems. Furthermore, our results showed that the scattered radiation depends on the field size and decreases almost linearly with depth. (author)

  18. 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.

  19. Conventional method for the calculation of the global energy cost of buildings; Methode conventionnelle de calcul du cout global energetique des batiments

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2002-05-01

    A working group driven by Electricite de France (EdF), Chauffage Fioul and Gaz de France (GdF) companies has been built with the sustain of several building engineering companies in order to clarify the use of the method of calculation of the global energy cost of buildings. This global cost is an economical decision help criterion among others. This press kit presents, first, the content of the method (input data, calculation of annual expenses, calculation of the global energy cost, display of results and limitations of the method). Then it fully describes the method and its appendixes necessary for its implementation: economical and financial context, general data of the project in progress, environmental data, occupation and comfort level, variants, investment cost of energy systems, investment cost for the structure linked with the energy system, investment cost for other invariant elements of the structure, calculation of consumptions (space heating, hot water, ventilation), maintenance costs (energy systems, structure), operation and exploitation costs, tariffs and consumption costs and taxes, actualized global cost, annualized global cost, comparison between variants. The method is applied to a council building of 23 flats taken as an example. (J.S.)

  20. A practical approach for the calculation of the activation energy of the sintering

    Directory of Open Access Journals (Sweden)

    Pouchly Vaclav

    2016-01-01

    Full Text Available Newly developed software for calculation of activation energy (Qs in the following of sintering using the Wang and Raj model is presented. To demonstrate the practical potential of the software and to evaluate the behaviour of the Qs during the sintering process, alumina and cubic zirconia ceramic compacts were prepared from nanometric powders. The results obtained with both materials are in agreement with previously published data calculated by different approaches. In the interval of interest (relative densities from 60 % to almost 100 % of theoretical density, both materials show similar behaviour. Three distinct regions can be seen: the initial constant values of Qs 868 kJ/mol and 762 kJ/mol for alumina and cubic zirconia, respectively; a region containing linear drop of Qs and the final region of constant Qs values 625 kJ/mol and 645 kJ/mol for alumina and cubic zirconia, respectively.

  1. 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)

  2. Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations

    Science.gov (United States)

    Selwa, Edithe; Elisée, Eddy; Zavala, Agustin; Iorga, Bogdan I.

    2018-01-01

    Our participation to the D3R Grand Challenge 2 involved a protocol in two steps, with an initial analysis of the available structural data from the PDB allowing the selection of the most appropriate combination of docking software and scoring function. Subsequent docking calculations showed that the pose prediction can be carried out with a certain precision, but this is dependent on the specific nature of the ligands. The correct ranking of docking poses is still a problem and cannot be successful in the absence of good pose predictions. Our free energy calculations on two different subsets provided contrasted results, which might have the origin in non-optimal force field parameters associated with the sulfonamide chemical moiety.

  3. Calculations of nucleus-nucleus microscopic optical potentials at intermediate energies

    International Nuclear Information System (INIS)

    Hanna, K.M.; Kuhtina, I.N.; Lukyanov, K.V.; Lukyanov, V.K.; Zemlyanaya, E.V.; Slowinski, B.

    2006-01-01

    Three types of microscopic nucleus-nucleus optical potentials are constructed using three patterns for their real and imaginary parts. Two of these patterns are the real V H and imaginary W H parts of the potential which reproduces the high-energy amplitude of scattering in the microscopic Glauber-Sitenko theory. Another template VDF is calculated within the standard double-folding model with the exchange term included. For either of the three tested potentials, the contribution of real and imaginary patterns is adjusted by introducing two fitted factors. Correspondingly, using numerical code ECIS, the elastic differential cross-sections were fitted to the experimental data on scattering of the 16,17 O heavy-ions at about hundred Mev/nucleon on various target-nuclei. The relativization effect is also included. The tables of the obtained factors which renormalize the strengths of the real and (or) imaginary parts of the calculated microscopic potentials are given

  4. Monte Carlo calculations of neutron and gamm-ray energy spectra for fusion-reactor shield design: comparison with experiment

    International Nuclear Information System (INIS)

    Santoro, R.T.; Barnes, J.M.

    1983-08-01

    Neutron and gamma-ray spectra resulting from the interactions of approx. 14-MeV neutrons in laminated slabs of stainless steel type-304 and borated polyethylene have been calculated using the Monte Carlo code MCNP. The calculated spectra are compared with measured data as a function of slab thickness and material composition and as a function of detector location behind the slabs. Comparisons of the differential energy spectra are made for neutrons with energies above 850 keV and for gamma rays with energies above 750 keV. The measured neutron spectra and those calculated using Monte Carlo methods agree within 5% to 50% depending on the slab thickness and composition and neutron energy. The agreement between the measured and calculated gamma-ray energy spectra is also within this range. The MCNP data are also in favorable agreement with attenuated data calculated previously by discrete ordinates transport methods and the Monte Carlo code SAM-CE

  5. Simulation calculation for the energy deposition profile and the transmission fraction of intense pulsed electron beam at various incident angles

    International Nuclear Information System (INIS)

    Yang Hailiang; Qiu Aici; Zhang Jiasheng; Huang Jianjun; Sun Jianfeng

    2002-01-01

    The incident angles have a heavy effect on the intense pulsed electron beam energy deposition profile, energy deposition fraction and beam current transmission fraction in material. The author presents electron beam energy deposition profile and energy deposition fraction versus electron energy (0.5-2.0 MeV), at various incident angles for three aluminum targets of various thickness via theoretical calculation. The intense pulsed electron beam current transmission fractions versus electron energy (0.4-1.4 MeV) at various incident angles for three thickness of carbon targets were also theoretically calculated. The calculation results indicate that the deposition energy in unit mass of material surface layer increase with the rise of electron beam incident angle, and electron beam with low incident angle (closer to normal incident angle) penetrates deeper into the target material. The electron beams deposit more energy in unit mass of material surface layer at 60 degree-70 degree incident angle

  6. Relativistic coupled-cluster calculations of 20Ne, 40Ar, 84Kr, and 129Xe: Correlation energies and dipole polarizabilities

    International Nuclear Information System (INIS)

    Mani, B. K.; Angom, D.; Latha, K. V. P.

    2009-01-01

    We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.

  7. Calculation of nuclear data for incident energies to 200 MeV with the FKK-GNASH code system

    International Nuclear Information System (INIS)

    Chadwick, M.B.; Young, P.G.

    1993-02-01

    We describe how the FKK-GNASH code system has been extended to calculate nucleon-induced reactions up to 200 MeV, and used to predict (p,xn) and (p,xp) cross sections on 208 Pb at incident energies of 25, 45, 80 and 160 MeV, for an intermediate energy code intercomparison. Details of the reaction mechanisms calculated by FKK-GNASH are given, and the calculational procedure is described

  8. Calculation for fission decay from heavy ion reactions at intermediate energies

    International Nuclear Information System (INIS)

    Blaich, T.; Begemann-Blaich, M.; Fowler, M.M.; Wilhelmy, J.B.; Britt, H.C.; Fields, D.J.; Hansen, L.F.; Namboodiri, M.N.; Sangster, T.C.; Fraenkel, Z.

    1992-01-01

    A detailed deexcitation calculation is presented for target residues resulting from intermediate-energy heavy ion reactions. The model involves an intranuclear cascade, subsequent fast nucleon emission, and final decay by statistical evaporation including fission. Results are compared to data from bombardments with Fe and Nb projectiles on targets of Ta, Au, and Th at 100 MeV/nucleon. The majority of observable features are reproduced with this simple approach, making obvious the need for involving new physical phenomena associated with multifragmentation or other collective dissipation mechanisms

  9. Hartree-Fock calculation of nuclear binding energy of sodium isotopes

    International Nuclear Information System (INIS)

    Campi, X.; Flocard, H.

    1975-01-01

    Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1f(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr

  10. Approximate albedo boundary conditions for energy multigroup X,Y-geometry discrete ordinates nuclear global calculations

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Davi J.M.; Nunes, Carlos E.A.; Alves Filho, Hermes; Barros, Ricardo C., E-mail: davijmsilva@yahoo.com.br, E-mail: ceanunes@yahoo.com.br, E-mail: rcbarros@pq.cnpq.br [Secretaria Municipal de Educacao de Itaborai, RJ (Brazil); Universidade Estacio de Sa (UNESA), Rio de Janeiro, RJ (Brazil); Universidade do Estado do Rio de Janeiro (UERJ), Novra Friburgo, RJ (Brazil). Instituto Politecnico. Departamento de Modelagem Computacional

    2017-11-01

    Discussed here is the accuracy of approximate albedo boundary conditions for energy multigroup discrete ordinates (S{sub N}) eigenvalue problems in two-dimensional rectangular geometry for criticality calculations in neutron fission reacting systems, such as nuclear reactors. The multigroup (S{sub N}) albedo matrix substitutes approximately the non-multiplying media around the core, e.g., baffle and reflector, as we neglect the transverse leakage terms within these non-multiplying regions. Numerical results to a typical model problem are given to illustrate the accuracy versus the computer running time. (author)

  11. Calculation of nonstationary gas-dynamic flows with periodic local supply of energy

    International Nuclear Information System (INIS)

    Mikhailova, N.V.; Myshetskaya, E.E.; Rakhimov, A.T.; Favorskii, A.P.

    The paper considers the motion of a flow of gas with local supply of energy periodic in time. Solution of the problem in one-dimensional formulation in the approximation of an ideal nonviscous non-heat-conducting gas is carried out by numerical methods. The possibility of emergence of the flow into a periodic regime is established and the rate of this process is calculated. The character of the periodic structure is investigated in dependence on the frequency of the superimposition of perturbations and the Mach number in unperturbed flow of the gas

  12. Calculation of thermodynamic functions of aluminum plasma for high-energy-density systems

    International Nuclear Information System (INIS)

    Shumaev, V. V.

    2016-01-01

    The results of calculating the degree of ionization, the pressure, and the specific internal energy of aluminum plasma in a wide temperature range are presented. The TERMAG computational code based on the Thomas–Fermi model was used at temperatures T > 105 K, and the ionization equilibrium model (Saha model) was applied at lower temperatures. Quantitatively similar results were obtained in the temperature range where both models are applicable. This suggests that the obtained data may be joined to produce a wide-range equation of state.

  13. Calculation of the energy-dependent efficiency of gridded 3He fast-neutron ionization chambers

    International Nuclear Information System (INIS)

    Prussin, S.G.

    1982-01-01

    Research and development activities under this contract proceeded along several lines, including development of a gas jet facility for the transport and isolation of fission product activities with half lives in the range T/sub 1/2/ less than or equal to 2 sec, studies on the factors affecting the energy and timing resolution of gridded 3 He ionization detectors for delayed neutron spectroscopy and the development of simple models for calculation of the beta-decay characteristics of short-lived fission products near A = 90. Brief outlines of the activities in the areas are given

  14. 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.

  15. Exchange interaction in the heavy rare-earth metals calculated from energy bands

    International Nuclear Information System (INIS)

    Lindgard, P.A.; Liu, S.H.

    1973-01-01

    The exchange interaction in the ordered phases was calculated and found to be significantly influenced by the magnetic perturbation of the conduction electron states. The exchange interaction is intrinsically temperature dependent and is anisotropic. The effect explains how it is possible to have a spiral phase of Tb, although spin wave measurements show no maximum in J/sub q/ for q not equal to 0. The energy difference between the ferromagnetic and spiral phases is of correct order of magnitude to be counterbalanced by the magnetoelastic energy. The wave vector dependent matrix element is found to be similar for Gd, Tb, Dy, and Er with a narrow central conduction electron contribution and a flat region. (U.S.)

  16. Krylov subspace method for evaluating the self-energy matrices in electron transport calculations

    DEFF Research Database (Denmark)

    Sørensen, Hans Henrik Brandenborg; Hansen, Per Christian; Petersen, D. E.

    2008-01-01

    We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite...... calculations. Numerical tests within a density functional theory framework are provided to validate the accuracy and robustness of the proposed method, which in most cases is an order of magnitude faster than conventional methods.......We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite...

  17. Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase.

    Science.gov (United States)

    De Beer, Stephanie B A; Glättli, Alice; Hutzler, Johannes; Vermeulen, Nico P E; Oostenbrink, Chris

    2011-07-30

    4-Hydroxyphenylpyruvate dioxygenase is a relevant target in both pharmaceutical and agricultural research. We report on molecular dynamics simulations and free energy calculations on this enzyme, in complex with 12 inhibitors for which experimental affinities were determined. We applied the thermodynamic integration approach and the more efficient one-step perturbation. Even though simulations seem well converged and both methods show excellent agreement between them, the correlation with the experimental values remains poor. We investigate the effect of slight modifications on the charge distribution of these highly conjugated systems and find that accurate models can be obtained when using improved force field parameters. This study gives insight into the applicability of free energy methods and current limitations in force field parameterization. Copyright © 2011 Wiley Periodicals, Inc.

  18. First-Principles Calculations of Electronic, Optical, and Transport Properties of Materials for Energy Applications

    Science.gov (United States)

    Shi, Guangsha

    Solar electricity is a reliable and environmentally friendly method of sustainable energy production and a realistic alternative to conventional fossil fuels. Moreover, thermoelectric energy conversion is a promising technology for solid-state refrigeration and efficient waste-heat recovery. Predicting and optimizing new photovoltaic and thermoelectric materials composed of Earth-abundant elements that exceed the current state of the art, and understanding how nanoscale structuring and ordering improves their energy conversion efficiency pose a challenge for materials scientists. I approach this challenge by developing and applying predictive high-performance computing methods to guide research and development of new materials for energy-conversion applications. Advances in computer-simulation algorithms and high-performance computing resources promise to speed up the development of new compounds with desirable properties and significantly shorten the time delay between the discovery of new materials and their commercial deployment. I present my calculated results on the extraordinary properties of nanostructured semiconductor materials, including strong visible-light absorbance in nanoporous silicon and few-layer SnSe and GeSe. These findings highlight the capability of nanoscale structuring and ordering to improve the performance of Earth-abundant materials compared to their bulk counterparts for solar-cell applications. I also successfully identified the dominant mechanisms contributing to free-carrier absorption in n-type silicon. My findings help evaluate the impact of the energy loss from this absorption mechanism in doped silicon and are thus important for the design of silicon solar cells. In addition, I calculated the thermoelectric transport properties of p-type SnSe, a bulk material with a record thermoelectric figure of merit. I predicted the optimal temperatures and free-carrier concentrations for thermoelectric energy conversion, as well the

  19. Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

    Science.gov (United States)

    Modine, N. A.; Wright, A. F.; Lee, S. R.

    The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  20. Methods for calculating energy and current requirements for industrial electron beam processing

    International Nuclear Information System (INIS)

    Cleland, M.R.; Farrell, J.P.

    1976-01-01

    The practical problems of determining electron beam parameters for industrial irradiation processes are discussed. To assist the radiation engineer in this task, the physical aspects of electron beam absorption are briefly described. Formulas are derived for calculating the surface dose in the treated material using the electron energy, beam current and the area thruput rate of the conveyor. For thick absorbers electron transport results are used to obtain the depth-dose distributions. From these the average dose in the material, anti D, and the beam power utilization efficiency, F/sub p/, can be found by integration over the distributions. These concepts can be used to relate the electron beam power to the mass thruput rate. Qualitatively, the thickness of the material determines the beam energy, the area thruput rate and surface dose determine the beam current while the mass thruput rate and average depth-dose determine the beam power requirements. Graphs are presented showing these relationships as a function of electron energy from 0.2 to 4.0 MeV for polystyrene. With this information, the determination of electron energy and current requirements is a relatively simple procedure

  1. Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach.

    Science.gov (United States)

    Burusco, Kepa K; Bruce, Neil J; Alibay, Irfan; Bryce, Richard A

    2015-10-26

    Free energy simulations are an established computational tool in modelling chemical change in the condensed phase. However, sampling of kinetically distinct substates remains a challenge to these approaches. As a route to addressing this, we link the methods of thermodynamic integration (TI) and swarm-enhanced sampling molecular dynamics (sesMD), where simulation replicas interact cooperatively to aid transitions over energy barriers. We illustrate the approach by using alchemical alkane transformations in solution, comparing them with the multiple independent trajectory TI (IT-TI) method. Free energy changes for transitions computed by using IT-TI grew increasingly inaccurate as the intramolecular barrier was heightened. By contrast, swarm-enhanced sampling TI (sesTI) calculations showed clear improvements in sampling efficiency, leading to more accurate computed free energy differences, even in the case of the highest barrier height. The sesTI approach, therefore, has potential in addressing chemical change in systems where conformations exist in slow exchange. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. 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.

  3. Calculation of absolute protein-ligand binding free energy using distributed replica sampling.

    Science.gov (United States)

    Rodinger, Tomas; Howell, P Lynne; Pomès, Régis

    2008-10-21

    Distributed replica sampling [T. Rodinger et al., J. Chem. Theory Comput. 2, 725 (2006)] is a simple and general scheme for Boltzmann sampling of conformational space by computer simulation in which multiple replicas of the system undergo a random walk in reaction coordinate or temperature space. Individual replicas are linked through a generalized Hamiltonian containing an extra potential energy term or bias which depends on the distribution of all replicas, thus enforcing the desired sampling distribution along the coordinate or parameter of interest regardless of free energy barriers. In contrast to replica exchange methods, efficient implementation of the algorithm does not require synchronicity of the individual simulations. The algorithm is inherently suited for large-scale simulations using shared or heterogeneous computing platforms such as a distributed network. In this work, we build on our original algorithm by introducing Boltzmann-weighted jumping, which allows moves of a larger magnitude and thus enhances sampling efficiency along the reaction coordinate. The approach is demonstrated using a realistic and biologically relevant application; we calculate the standard binding free energy of benzene to the L99A mutant of T4 lysozyme. Distributed replica sampling is used in conjunction with thermodynamic integration to compute the potential of mean force for extracting the ligand from protein and solvent along a nonphysical spatial coordinate. Dynamic treatment of the reaction coordinate leads to faster statistical convergence of the potential of mean force than a conventional static coordinate, which suffers from slow transitions on a rugged potential energy surface.

  4. 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

  5. High Accuracy Potential Energy Surface, Dipole Moment Surface, Rovibrational Energies and Line List Calculations for ^{14}NH_3

    Science.gov (United States)

    Coles, Phillip; Yurchenko, Sergei N.; Polyansky, Oleg; Kyuberis, Aleksandra; Ovsyannikov, Roman I.; Zobov, Nikolay Fedorovich; Tennyson, Jonathan

    2017-06-01

    We present a new spectroscopic potential energy surface (PES) for ^{14}NH_3, produced by refining a high accuracy ab initio PES to experimental energy levels taken predominantly from MARVEL. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm^{-1} and 0.059 under 7200 cm^{-1}. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm^{-1} region and previously unassigned lines in HITRAN in the 6000-7000 cm^{-1} region. Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, J. Mol. Spec., 327 (2016) 21-30 Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, J. Quant. Spectrosc. Rad. Trans., 161 (2015) 117-130

  6. Energy imparted to water slabs by photons in the energy range 5-300 keV. Calculations using a Monte Carlo photon transport model

    International Nuclear Information System (INIS)

    Persliden, J.; Carlsson, G.A.

    1984-01-01

    In diagnostic examinations of the trunk and head, the energy imparted to the patient is related to the radiation risk. In this work, the energy imparted to laterally infinite, 10-300 mm thick water slabs by 5-300 keV photons is calculated using a Monte Carlo photon transport model. The energy imparted is also derived for energy spectra of primary photons relevant to diagnostic radiology. In addition to values of energy imparted, values of backscattered and transmitted energies, quantities primarily obtained in the transport calculations, are reported. Assumptions about coherent scattering are shown to be important for values of backscattered and transmitted energies but unimportant with respect to values of energy imparted. Comparisons are made with other Monte Carlo results from the literature. Discrepancies of 10-20% in some calculated quantities can be traced back to the use of different tabulations of interaction cross-sections by various authors. (author)

  7. 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

  8. 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)

  9. Calculation and application of energy transaction allocation factors in electric power transmission systems

    Science.gov (United States)

    Fradi, Aniss

    The ability to allocate the active power (MW) loading on transmission lines and transformers, is the basis of the "flow based" transmission allocation system developed by the North American Electric Reliability Council. In such a system, the active power flows must be allocated to each line or transformer in proportion to the active power being transmitted by each transaction imposed on the system. Currently, this is accomplished through the use of the linear Power Transfer Distribution Factors (PTDFs). Unfortunately, no linear allocation models exist for other energy transmission quantities, such as MW and MVAR losses, MVAR and MVA flows, etc. Early allocation schemes were developed to allocate MW losses due to transactions to branches in a transmission system, however they exhibited diminished accuracy, since most of them are based on linear power flow modeling of the transmission system. This thesis presents a new methodology to calculate Energy Transaction Allocation factors (ETA factors, or eta factors), using the well-known process of integration of a first derivative function, as well as consistent and well-established mathematical and AC power flow models. The factors give a highly accurate allocation of any non-linear system quantity to transactions placed on the transmission system. The thesis also extends the new ETA factors calculation procedure to restructure a new economic dispatch scheme where multiple sets of generators are economically dispatched to meet their corresponding load and their share of the losses.

  10. Weather data for simplified energy calculation methods. Volume II. Middle United States: TRY data

    Energy Technology Data Exchange (ETDEWEB)

    Olsen, A.R.; Moreno, S.; Deringer, J.; Watson, C.R.

    1984-08-01

    The objective of this report is to provide a source of weather data for direct use with a number of simplified energy calculation methods available today. Complete weather data for a number of cities in the United States are provided for use in the following methods: degree hour, modified degree hour, bin, modified bin, and variable degree day. This report contains sets of weather data for 22 cities in the continental United States using Test Reference Year (TRY) source weather data. The weather data at each city has been summarized in a number of ways to provide differing levels of detail necessary for alternative simplified energy calculation methods. Weather variables summarized include dry bulb and wet bulb temperature, percent relative humidity, humidity ratio, wind speed, percent possible sunshine, percent diffuse solar radiation, total solar radiation on horizontal and vertical surfaces, and solar heat gain through standard DSA glass. Monthly and annual summaries, in some cases by time of day, are available. These summaries are produced in a series of nine computer generated tables.

  11. Dose calculation algorithm for the Department of Energy Laboratory Accreditation Program

    International Nuclear Information System (INIS)

    Moscovitch, M.; Tawil, R.A.; Thompson, D.; Rhea, T.A.

    1991-01-01

    The dose calculation algorithm for a symmetric four-element LiF:Mg,Ti based thermoluminescent dosimeter is presented. The algorithm is based on the parameterization of the response of the dosimeter when exposed to both pure and mixed fields of various types and compositions. The experimental results were then used to develop the algorithm as a series of empirical response functions. Experiments to determine the response of the dosimeter and to test the dose calculation algorithm were performed according to the standard established by the Department of Energy Laboratory Accreditation Program (DOELAP). The test radiation fields include: 137 Cs gamma rays, 90 Sr/ 90 Y and 204 Tl beta particles, low energy photons of 20-120 keV and moderated 252 Cf neutron fields. The accuracy of the system has been demonstrated in an official DOELAP blind test conducted at Sandia National Laboratory. The test results were well within DOELAP tolerance limits. The results of this test are presented and discussed

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

    Science.gov (United States)

    Srinivasan, Jayaraman; Adithya, V

    2015-01-01

    Electroencephalogram (EEG) signal artifacts are caused by various factors, such as, Electro-oculogram (EOG), Electromyogram (EMG), Electrocardiogram (ECG), movement artifact and line interference. The relatively high electrical energy cardiac activity causes EEG artifacts. In EEG signal processing the general approach is to remove the ECG signal. In this paper, we introduce an automated method to extract the ECG signal from EEG using wavelet and Teager-Kaiser energy operator for R-peak enhancement and detection. From the detected R-peaks the heart rate (HR) is calculated for clinical diagnosis. To check the efficiency of our method, we compare the HR calculated from ECG signal recorded in synchronous with EEG. The proposed method yields a mean error of 1.4% for the heart rate and 1.7% for mean R-R interval. The result illustrates that, proposed method can be used for ECG extraction from single channel EEG and used in clinical diagnosis like estimation for stress analysis, fatigue, and sleep stages classification studies as a multi-model system. In addition, this method eliminates the dependence of additional synchronous ECG in extraction of ECG from EEG signal process.

  13. 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

  14. Energy Savings Calculations for Heat Island Reduction Strategies in Baton Rouge, Sacramento and Salt Lake City

    Energy Technology Data Exchange (ETDEWEB)

    Konopacki, S.; Akbari, H.

    2000-03-01

    In 1997, the US Environmental Protection Agency (EPA) established the ''Heat Island Reduction Initiative'', to quantify the potential benefits of Heat Island Reduction (HIR) strategies (i.e., shade trees, reflective roofs, reflective pavements and urban vegetation) to reduce cooling energy use in buildings, lower the ambient air temperature and improve urban air quality in cities, and reduce CO2 emissions from power plants. Under this initiative, the Urban Heat Island Pilot Project (UHIPP) was created with the objective to investigate the potential of HIR strategies in residential and commercial buildings in three initial UHIPP cities: Baton Rouge, Sacramento and Salt Lake City. This paper summarizes our efforts to calculate the annual energy savings, peak power avoidance and annual C02 reduction of HIR strategies in the three initial cities. In this analysis, we focused on three building types that offer most savings potential: single-family residence, office and retail store. Each building type was characterized in detail by old or new construction and with a gas furnace or an electric heat pump. We defined prototypical building characteristics for each building type and simulated the impact of HIR strategies on building cooling and heating energy use and peak power demand using the DOE-2.IE model. Our simulations included the impact of (1) strategically-placed shade trees near buildings [direct effect], (2) use of high-albedo roofing material on building [direct effect], (3) combined strategies I and 2 [direct effect], (4) urban reforestation with high-albedo pavements and building surfaces [indirect effect] and (5) combined strategies 1, 2 and 4 [direct and indirect effects]. We then estimated the total roof area of air-conditioned buildings in each city using readily obtainable data to calculate the metropolitan-wide impact of HIR strategies. The results show, that in Baton Rouge, potential annual energy savings of $15M could be realized by

  15. DCHAIN-SP 2001: High energy particle induced radioactivity calculation code

    Energy Technology Data Exchange (ETDEWEB)

    Kai, Tetsuya; Maekawa, Fujio; Kasugai, Yoshimi; Takada, Hiroshi; Ikeda, Yujiro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Kosako, Kazuaki [Sumitomo Atomic Energy Industries, Ltd., Tokyo (Japan)

    2001-03-01

    For the purpose of contribution to safety design calculations for induced radioactivities in the JAERI/KEK high-intensity proton accelerator project facilities, the DCHAIN-SP which calculates the high energy particle induced radioactivity has been updated to DCHAIN-SP 2001. The following three items were improved: (1) Fission yield data are included to apply the code to experimental facility design for nuclear transmutation of long-lived radioactive waste where fissionable materials are treated. (2) Activation cross section data below 20 MeV are revised. In particular, attentions are paid to cross section data of materials which have close relation to the facilities, i.e., mercury, lead and bismuth, and to tritium production cross sections which are important in terms of safety of the facilities. (3) User-interface for input/output data is sophisticated to perform calculations more efficiently than that in the previous version. Information needed for use of the code is attached in Appendices; the DCHAIN-SP 2001 manual, the procedures of installation and execution of DCHAIN-SP, and sample problems. (author)

  16. The Development and Calculation of an Energy-saving Plant for Obtaining Water from Atmospheric Air

    Science.gov (United States)

    Uglanov, D. A.; Zheleznyak, K. E.; Chertykovsev, P. A.

    2018-01-01

    The article shows the calculation of characteristics of energy-efficient water generator from atmospheric air. This installation or the atmospheric water generator is the unique mechanism which produces safe drinking water by extraction it from air. The existing atmospheric generators allow to receive safe drinking water by means of process of condensation at air humidity at least equal to 35% and are capable to give to 25 liters of water in per day, and work from electricity. Authors offer to use instead of the condenser in the scheme of installation for increase volume of produced water by generator in per day, the following refrigerating machines: the vapor compression refrigerating machines (VCRM), the thermoelectric refrigerating machines (TRM) and the Stirling-cycle refrigerating machines (SRM). The paper describes calculation methods for each of refrigerating systems. Calculation of technical-and-economic indexes for the atmospheric water generator was carried out and the optimum system with the maximum volume of received water in per day was picked up. The atmospheric water generator which is considered in article will work from autonomous solar power station.

  17. A Gaussian quadrature method for total energy analysis in electronic state calculations

    Science.gov (United States)

    Fukushima, Kimichika

    This article reports studies by Fukushima and coworkers since 1980 concerning their highly accurate numerical integral method using Gaussian quadratures to evaluate the total energy in electronic state calculations. Gauss-Legendre and Gauss-Laguerre quadratures were used for integrals in the finite and infinite regions, respectively. Our previous article showed that, for diatomic molecules such as CO and FeO, elliptic coordinates efficiently achieved high numerical integral accuracy even with a numerical basis set including transition metal atomic orbitals. This article will generalize straightforward details for multiatomic systems with direct integrals in each decomposed elliptic coordinate determined from the nuclear positions of picked-up atom pairs. Sample calculations were performed for the molecules O3 and H2O. This article will also try to present, in another coordinate, a numerical integral by partially using the Becke's decomposition published in 1988, but without the Becke's fuzzy cell generated by the polynomials of internuclear distance between the pair atoms. Instead, simple nuclear weights comprising exponential functions around nuclei are used. The one-center integral is performed with a Gaussian quadrature pack in a spherical coordinate, included in the author's original program in around 1980. As for this decomposition into one-center integrals, sample calculations are carried out for Li2.

  18. Sensitivity of low energy brachytherapy Monte Carlo dose calculations to uncertainties in human tissue composition

    Energy Technology Data Exchange (ETDEWEB)

    Landry, Guillaume; Reniers, Brigitte; Murrer, Lars; Lutgens, Ludy; Bloemen-Van Gurp, Esther; Pignol, Jean-Philippe; Keller, Brian; Beaulieu, Luc; Verhaegen, Frank [Department of Radiation Oncology (MAASTRO), GROW-School for Oncology and Developmental Biology, Maastricht University Medical Center, Maastricht 6201 BN (Netherlands); Department of Radiation Oncology, Sunnybrook Health Sciences Centre, University of Toronto, Toronto, Ontario M4N 3M5 (Canada); Departement de Radio-Oncologie et Centre de Recherche en Cancerologie, de l' Universite Laval, CHUQ, Pavillon L' Hotel-Dieu de Quebec, Quebec G1R 2J6 (Canada) and Departement de Physique, de Genie Physique et d' Optique, Universite Laval, Quebec G1K 7P4 (Canada); Department of Radiation Oncology (MAASTRO), GROW-School for Oncology and Developmental Biology, Maastricht University Medical Center, Maastricht 6201 BN (Netherlands) and Medical Physics Unit, McGill University, Montreal General Hospital, Montreal, Quebec H3G 1A4 (Canada)

    2010-10-15

    Purpose: The objective of this work is to assess the sensitivity of Monte Carlo (MC) dose calculations to uncertainties in human tissue composition for a range of low photon energy brachytherapy sources: {sup 125}I, {sup 103}Pd, {sup 131}Cs, and an electronic brachytherapy source (EBS). The low energy photons emitted by these sources make the dosimetry sensitive to variations in tissue atomic number due to the dominance of the photoelectric effect. This work reports dose to a small mass of water in medium D{sub w,m} as opposed to dose to a small mass of medium in medium D{sub m,m}. Methods: Mean adipose, mammary gland, and breast tissues (as uniform mixture of the aforementioned tissues) are investigated as well as compositions corresponding to one standard deviation from the mean. Prostate mean compositions from three different literature sources are also investigated. Three sets of MC simulations are performed with the GEANT4 code: (1) Dose calculations for idealized TG-43-like spherical geometries using point sources. Radial dose profiles obtained in different media are compared to assess the influence of compositional uncertainties. (2) Dose calculations for four clinical prostate LDR brachytherapy permanent seed implants using {sup 125}I seeds (Model 2301, Best Medical, Springfield, VA). The effect of varying the prostate composition in the planning target volume (PTV) is investigated by comparing PTV D{sub 90} values. (3) Dose calculations for four clinical breast LDR brachytherapy permanent seed implants using {sup 103}Pd seeds (Model 2335, Best Medical). The effects of varying the adipose/gland ratio in the PTV and of varying the elemental composition of adipose and gland within one standard deviation of the assumed mean composition are investigated by comparing PTV D{sub 90} values. For (2) and (3), the influence of using the mass density from CT scans instead of unit mass density is also assessed. Results: Results from simulation (1) show that variations

  19. Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer

    International Nuclear Information System (INIS)

    Peterson, K.A.; Dunning, T.H. Jr.

    1995-01-01

    The hydrogen bond energy and geometry of the HF dimer have been investigated using the series of correlation consistent basis sets from aug-cc-pVDZ to aug-cc-pVQZ and several theoretical methods including Moller--Plesset perturbation and coupled cluster theories. Estimates of the complete basis set (CBS) limit have been derived for the binding energy of (HF) 2 at each level of theory by utilizing the regular convergence characteristics of the correlation consistent basis sets. CBS limit hydrogen bond energies of 3.72, 4.53, 4.55, and 4.60 kcal/mol are estimated at the SCF, MP2, MP4, and CCSD(T) levels of theory, respectively. CBS limits for the intermolecular F--F distance are estimated to be 2.82, 2.74, 2.73, and 2.73 A, respectively, for the same correlation methods. The effects of basis set superposition error (BSSE) on both the binding energies and structures have also been investigated for each basis set using the standard function counterpoise (CP) method. While BSSE has a negligible effect on the intramolecular geometries, the CP-corrected F--F distance and binding energy differ significantly from the uncorrected values for the aug-cc-pVDZ basis set; these differences decrease regularly with increasing basis set size, yielding the same limits in the CBS limit. Best estimates for the equilibrium properties of the HF dimer from CCSD(T) calculations are D e =4.60 kcal/mol, R FF =2.73 A, r 1 =0.922 A, r 2 =0.920 A, Θ 1 =7 degree, and Θ 2 =111 degree

  20. Multi-Group Library Generation with Explicit Resonance Interference Using Continuous Energy Monte Carlo Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Park, Ho Jin; Cho, Jin Young [KAERI, Daejeon (Korea, Republic of); Kim, Kang Seog [Oak Ridge National Laboratory, Oak Ridge (United States); Hong, Ser Gi [Kyung Hee University, Yongin (Korea, Republic of)

    2016-05-15

    In this study, multi-group cross section libraries for the DeCART code were generated using a new procedure. The new procedure includes generating the RI tables based on the MC calculations, correcting the effective fission product yield calculations, and considering most of the fission products as resonant nuclides. KAERI (Korea Atomic Energy Research Institute) has developed the transport lattice code KARMA (Kernel Analyzer by Ray-tracing Method for fuel Assembly) and DeCART (Deterministic Core Analysis based on Ray Tracing) for a multi-group neutron transport analysis of light water reactors (LWRs). These codes adopt the method of characteristics (MOC) to solve the multi-group transport equation and resonance fixed source problem, the subgroup and the direct iteration method with resonance integral tables for resonance treatment. With the development of the DeCART and KARMA code, KAERI has established its own library generation system for a multi-group transport calculation. In the KAERI library generation system, the multi-group average cross section and resonance integral (RI) table are generated and edited using PENDF (point-wise ENDF) and GENDF (group-wise ENDF) produced by the NJOY code. The new method does not need additional processing because the MC method can handle any geometry information and material composition. In this study, the new method is applied to the dominant resonance nuclide such as U{sup 235} and U{sup 238} and the conventional method is applied to the minor resonance nuclides. To examine the newly generated multi-group cross section libraries, various benchmark calculations such as pin-cell, FA, and core depletion problem are performed and the results are compared with the reference solutions. Overall, the results by the new method agree well with the reference solution. The new procedure based on the MC method were verified and provided the multi-group library that can be used in the SMR nuclear design analysis.

  1. A practical method to calculate the R1 index of waste-to-energy facilities.

    Science.gov (United States)

    Viganò, Federico

    2018-03-01

    According to Directive 98/2008/EC, the operation carried out by an incinerator of Municipal Solid Waste (MSW) is classified either as energy recovery (R1) or as disposal (D10) depending on the result achieved by the application of the R1 formula. In 2011 the DG Environment of the European Commission (EC) issued some non-binding guidelines on the interpretation of such a formula that clarified many aspects related to its application. A point not fully clarified by the EC guidelines is the determination of the energy contained in the treated waste (E W ). For this term of the formula, reference is made to the indirect method for the calculation of boiler thermal efficiency, as defined by the norm EN 12952-15. However, the application of such a norm to an entire year of operation of a Waste-to-Energy (WtE) boiler is not immediate. Therefore, a practical method for the calculation of the E W term has been developed in the framework of a collaboration between the MatER Study Centre and the Lombardy Region (Italy). The method is based on: (i) the identification of the most reliable data available from the Distributed Control System (DCS) of the plant; (ii) the definition of a control volume around the boiler(s) also based on the availability of data; (iii) the closure of the mass balance for such a control volume; (iv) the energy balance of the same control volume that gives, thus, the E W term of the R1 formula. The method has been applied in 2015-2016 to nine plants, generating a number of interesting data reported and discussed in this work, such as R1 index values, Lower Heating Values (LHV) of the treated wastes, main sources of energy losses in WtE boilers, etc. For one case study, discussed in detail in this work, the law of propagation of uncertainties has been applied according to the ISO/IEC Guide 98-3, leading to the assessment of the accuracy of the method, which resulted in ±2.4% with a confidence level of circa 95%. Copyright © 2017 Elsevier Ltd. All

  2. Thermodynamic Calculations of Ternary Polyalcohol and Amine Phase Diagrams for Thermal Energy Storage Materials

    Science.gov (United States)

    Shi, Renhai

    Organic polyalcohol and amine globular molecular crystal materials as phase change materials (PCMs) such as Pentaglycerine (PG-(CH3)C(CH 2OH)3), Tris(hydroxymethyl)aminomethane (TRIS-(NH2)C(CH 2OH)3), 2-amino-2methyl-1,3-propanediol (AMPL-(NH2)(CH3)C(CH2OH)2), and neopentylglycol (NPG-(CH3)2C(CH2OH) 2) can be considered to be potential candidates for thermal energy storage (TES) applications such as waste heat recovery, solar energy utilization, energy saving in buildings, and electronic device management during heating or cooling process in which the latent heat and sensible heat can be reversibly stored or released through solid state phase transitions over a range of temperatures. In order to understand the polymorphism of phase transition of these organic materials and provide more choice of materials design for TES, binary systems have been studied to lower the temperature of solid-state phase transition for the specific application. To our best knowledge, the study of ternary systems in these organic materials is limited. Based on this motivation, four ternary systems of PG-TRIS-AMPL, PG-TRIS-NPG, PG-AMPL-NPG, and TRIS-AMPL-NPG are proposed in this dissertation. Firstly, thermodynamic assessment with CALPHAD method is used to construct the Gibbs energy functions into thermodynamic database for these four materials based on available experimental results from X-Ray Diffraction (XRD) and Differential Scanning Calorimetry (DSC). The phase stability and thermodynamic characteristics of these four materials calculated from present thermodynamic database with CALPHAD method can match well the present experimental results from XRD and DSC. Secondly, related six binary phase diagrams of PG-TRIS, PG-AMPL, PG-NPG, TRIS-AMPL, TRIS-NPG, and AMPL-NPG are optimized with CALPHAD method in Thermo-Calc software based on available experimental results, in which the substitutional model is used and excess Gibbs energy is expressed with Redlich-Kister formalism. The

  3. The modified high-energy transport code, HETC, and design calculations for the SSC [Superconducting Super Collider

    International Nuclear Information System (INIS)

    Alsmiller, R.G. Jr.; Alsmiller, F.S.; Gabriel, T.A.; Hermann, O.W.; Bishop, B.L.

    1988-01-01

    The proposed Superconducting Super Collider (SSC) will have two circulating proton beams, each with an energy of 20 TeV. In order to perform detector and shield design calculations at these higher energies that are as accurate as possible, it is necessary to incorporate in the calculations the best available information on differential particle production from hadron-nucleus collisions. In this paper, the manner in which this has been done in the High-Energy Transport Code HETC will be described and calculated results obtained with the modified code will be compared with experimental data. 10 refs., 1 fig

  4. CI+MBPT calculations of Ar I energies, g factors, and transition line strengths

    Science.gov (United States)

    Savukov, I. M.

    2018-03-01

    Excited states of noble gas atoms present certain challenges to atomic theory for several reasons: first, relativistic effects are important and LS coupling is not optimal; second, energy intervals can be quite small, leading to strong mixing of states; third, many-body perturbation theory for hole states does not converge well. Previously, some attempts were made to solve this problem, using for example the all-order coupled-cluster approach and particle-hole configuration-interaction many-body perturbation theory (CI-MBPT) with modified denominators. However, while these approaches were promising, the accuracy was still limited. In this paper, we calculate Ar I energies, g factors, and transition amplitudes using ab initio CI-MBPT with eight valence electrons to avoid the problem of slow convergence of MBPT due to strong interaction between 3p and 3s states. We also included in CI many dominant states obtained by double excitations of the ground state configuration. Thus perturbation corrections were needed only for 1s, 2s, 2p core electrons non-included in valence-valence CI, which are quite small. We found that energy, g factors, and electric dipole matrix elements are in reasonable agreement with experiments. It is noteworthy that the theory agreed well with accurately measured g factors. Experimental oscillator strengths have large uncertainty, so in some cases we made a comparison with average values.

  5. Specific Effects of Ionizing Energy on the Displacement Damage Calculation in Insulators

    International Nuclear Information System (INIS)

    Vila, R.; Mota, F.; Ortiz, C. J.

    2012-01-01

    The level of damage expected in functional materials for future fusion reactors is generally much lower than structural materials, but the degradation of their physical properties is also generally observed at very low dose levels compared to the latter. Normally the properties of interest (DC Electrical resistivity, HF dielectric absorption, optical transmission etc.) degrade long before mechanical integrity is an issue. This weakness is in part related to the more important effects of ionizing energy on both, covalent and ionic, insulators or semiconductors. As irradiation in fission and fusion reactors (even spallation sources) also involves the participation of gamma radiation, it has to be taken into account for total damage calculation. In the case of ions, the energy partition provides the amount of electronic (ionizing) energy lost in the material. In general and regarding radiation, insulating materials can be divided in two groups depending on whether they experience radiolysis, (i.e. purely ionizing radiation can produce noticeable amounts of atomic displacements) or not. First group includes for example alkali halides and fluorides. But, although radiolysis is negligible in the second group (radiation-hard materials), collateral effects of ionizing radiation have been observed (when combined with displacement damage). Therefore it is important to make some comments about the concept and use of dpa (displacements per atom) in this large family of materials

  6. Calculated energy dependence of CaSO4:Dy TL phosphor and phosphor embedded Teflon for X and gamma rays

    International Nuclear Information System (INIS)

    Chang, J.-K.; Nam, Y.-M.; Kim, J.-L.; Chang, S.-Y.; Kim, B.-H.

    2001-01-01

    The energy dependence of a CaSO 4 :Dy TL phosphor for 21 monoenergetic photons of energy ranging from 0.01 to 3 MeV was calculated by using MCNP4A code. The calculation results show good agreement with those of other authors within ± 5% relative error. Calculations and experiments are also performed to determine the energy dependence of CaSO 4 : Dy phosphor with Dy concentrations from 0.01 to 1.5 mol %, and with the compositions of TL-Teflon from 10 to 90 wt %. The calculated energy responses show good agreement with the experiment results within ± 20% relative error except for a concentration lower than 0.1 mol % Dy and the low energy regions of M30 (Eave.=20 keV) and M60 (Eave.=34 keV). For the TL-Teflon mixture, the energy dependence shows an decreasing trend with the increase of Teflon concentration in MCNP calculation but shows no dependence for TL-Teflon mixture proportions in experiment. These differences are due to the non-homogeneous distribution of Dy concentration and the effect of large grain size in the phosphors. The energy dependence of the 30 wt/o CaSO 4 (0.1 mol%;Dy) and 70 wt/o Teflon that is placed behind the filters of plastic, aluminum, copper, tin and lead with a thickness from 0.1 to 2 mm were calculated, respectively

  7. The simulation calculation of acoustics energy transfer through the material structure

    Directory of Open Access Journals (Sweden)

    Zvolenský Peter

    2016-01-01

    Full Text Available The paper deals with the modification of the rail passenger coach floor design aimed at improvement of sound reduction index. Refurbishing was performed by using a new acoustic material with a filamentary microstructure. The materials proposed in research were compared by simulation calculation of acoustic energy transfer trough porous microstructure of filamentary material, and the effect of material porosity on sound reduction index and sound absorption coefficient were observed. This proposed filamentary material can be used in the railway bed structure, too. High degree of noise absorbing, resistance to climate conditions, low specific mass, enable to choose a system of low anti-noise barriers having similar properties as standard high anti-noise walls..

  8. Calculation of the TeV prompt muon component in very high energy cosmic ray showers

    International Nuclear Information System (INIS)

    Battistoni, G.; Bloise, C.; Forti, C.; Tanzini, A.

    1995-07-01

    HEMAS-DPM is a Monte Carlo for the simulation of very high energy cosmic ray showers, which includes the DPMJET-II code based on the two component Dual Parton Model. DPMJET-II provides also charm production in agreement with data and, for p exceeding 5 GeV/c, with perturbative QCD results in hadron-nucleus and nucleus-nucleus interactions. In this respect, a new scheme has been considered for the inclusive production of D mesons at large p in hadronic collisions in the frame work of perturbative fragmentation functions, allowing an analysis at the NLO (next to leading order) level which goes beyond the fixed O(α s 3 ) perturbative theory of open charm production. HEMAS-DPM has been applied to the calculation of the prompt muon component for E μ ≥1 TeV in air showers considering the two extreme cases of primary protons and Fe nuclei

  9. Automatic calculation of massive two-loop self-energies with XLOOPS

    International Nuclear Information System (INIS)

    Franzkowski, J.

    1997-01-01

    Within the program package XLOOPS it is possible to calculate self-energies up to the two-loop level for arbitrary massive particles. The program package -written in MAPLE (Char et al., Maple V Language Reference Manual (Springer, 1991); Char et al., Maple V Library Reference Manual (Springer, 1991)) - is designed to deal with the full tensor structure of the occurring integrals. This means that applications are not restricted to those cases where the reduction to scalars via equivalence theorem is allowed. The algorithms handle two-loop integrals analytically if this is possible. For those topologies where no analytic result for the general mass case is available, the diagrams are reduced to integral representations which encounter at most at two-fold integration. These integral representations are numerically stable and can be performed easily using VEGAS (Lepage, J. Comp. Phys. 27 (1978) 192; Lepage, Cornell Univ. Preprint CLNS-80/447 (1980)). (orig.)

  10. Calculational models for the treatment of pulsed/intermittent activation within fusion energy devices

    International Nuclear Information System (INIS)

    Spangler, S.E.; Sisolak, J.E.; Henderson, D.L.

    1993-01-01

    Two calculationally efficient methods have been developed to compute the induced radioactivity due to pulsed/intermittent irradiation histories as encountered in both magnetic and inertial fusion energy devices. The numerical algorithms are based on the linear chain method (Bateman Equations) and employ series reduction and matrix algebra. The first method models the case in which the irradiated materials are present throughout a series of irradiation pulses. The second method treats the case where a fixed amount of radioactive and transmuted material is created during each pulse. Analytical solutions are given for each method for a three nuclide linear chain. Numerical results and comparisons are presented for a select number of linear chains. (orig.)

  11. ERWIN2: User's manual for a computer model to calculate the economic efficiency of wind energy systems

    International Nuclear Information System (INIS)

    Van Wees, F.G.H.

    1992-01-01

    During the last few years the Business Unit ESC-Energy Studies of the Netherlands Energy Research Foundation (ECN) developed calculation programs to determine the economic efficiency of energy technologies, which programs support several studies for the Dutch Ministry of Economic Affairs. All these programs form the so-called BRET programs. One of these programs is ERWIN (Economische Rentabiliteit WINdenergiesystemen or in English: Economic Efficiency of Wind Energy Systems) of which an updated manual (ERWIN2) is presented in this report. An outline is given of the possibilities and limitations to carry out calculations with the model

  12. An extension of the fenske-hall LCAO method for approximate calculations of inner-shell binding energies of molecules

    Science.gov (United States)

    Zwanziger, Ch.; Reinhold, J.

    1980-02-01

    The approximate LCAO MO method of Fenske and Hall has been extended to an all-election method allowing the calculation of inner-shell binding energies of molecules and their chemical shifts. Preliminary results are given.

  13. 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

  14. 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.

  15. Calculating p-values and their significances with the Energy Test for large datasets

    Science.gov (United States)

    Barter, W.; Burr, C.; Parkes, C.

    2018-04-01

    The energy test method is a multi-dimensional test of whether two samples are consistent with arising from the same underlying population, through the calculation of a single test statistic (called the T-value). The method has recently been used in particle physics to search for samples that differ due to CP violation. The generalised extreme value function has previously been used to describe the distribution of T-values under the null hypothesis that the two samples are drawn from the same underlying population. We show that, in a simple test case, the distribution is not sufficiently well described by the generalised extreme value function. We present a new method, where the distribution of T-values under the null hypothesis when comparing two large samples can be found by scaling the distribution found when comparing small samples drawn from the same population. This method can then be used to quickly calculate the p-values associated with the results of the test.

  16. Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations

    KAUST Repository

    Evoli, Stefania

    2016-11-10

    Human serum albumin possesses multiple binding sites and transports a wide range of ligands that include the anti-inflammatory drug ibuprofen. A complete map of the binding sites of ibuprofen in albumin is difficult to obtain in traditional experiments, because of the structural adaptability of this protein in accommodating small ligands. In this work, we provide a set of predictions covering the geometry, affinity of binding and protonation state for the pharmaceutically most active form (S-isomer) of ibuprofen to albumin, by using absolute binding free energy calculations in combination with classical molecular dynamics (MD) simulations and molecular docking. The most favorable binding modes correctly reproduce several experimentally identified binding locations, which include the two Sudlow\\'s drug sites (DS2 and DS1) and the fatty acid binding sites 6 and 2 (FA6 and FA2). Previously unknown details of the binding conformations were revealed for some of them, and formerly undetected binding modes were found in other protein sites. The calculated binding affinities exhibit trends which seem to agree with the available experimental data, and drastically degrade when the ligand is modeled in a protonated (neutral) state, indicating that ibuprofen associates with albumin preferentially in its charged form. These findings provide a detailed description of the binding of ibuprofen, help to explain a wide range of results reported in the literature in the last decades, and demonstrate the possibility of using simulation methods to predict ligand binding to albumin.

  17. Surface energy budget and thermal inertia at Gale Crater: Calculations from ground-based measurements.

    Science.gov (United States)

    Martínez, G M; Rennó, N; Fischer, E; Borlina, C S; Hallet, B; de la Torre Juárez, M; Vasavada, A R; Ramos, M; Hamilton, V; Gomez-Elvira, J; Haberle, R M

    2014-08-01

    The analysis of the surface energy budget (SEB) yields insights into soil-atmosphere interactions and local climates, while the analysis of the thermal inertia ( I ) of shallow subsurfaces provides context for evaluating geological features. Mars orbital data have been used to determine thermal inertias at horizontal scales of ∼10 4  m 2 to ∼10 7  m 2 . Here we use measurements of ground temperature and atmospheric variables by Curiosity to calculate thermal inertias at Gale Crater at horizontal scales of ∼10 2  m 2 . We analyze three sols representing distinct environmental conditions and soil properties, sol 82 at Rocknest (RCK), sol 112 at Point Lake (PL), and sol 139 at Yellowknife Bay (YKB). Our results indicate that the largest thermal inertia I  = 452 J m -2  K -1  s -1/2 (SI units used throughout this article) is found at YKB followed by PL with I  = 306 and RCK with I  = 295. These values are consistent with the expected thermal inertias for the types of terrain imaged by Mastcam and with previous satellite estimations at Gale Crater. We also calculate the SEB using data from measurements by Curiosity's Rover Environmental Monitoring Station and dust opacity values derived from measurements by Mastcam. The knowledge of the SEB and thermal inertia has the potential to enhance our understanding of the climate, the geology, and the habitability of Mars.

  18. 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.

  19. First-principles calculation of electronic energy level alignment at electrochemical interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Azar, Yavar T.; Payami, Mahmoud, E-mail: mpayami@aeoi.org.ir

    2017-08-01

    Highlights: • Using DFT calculation, level shifts of TiO{sub 2} and ZnO at the interfaces with MeCN and DMF are determined. • Level shifts are obtained using potential difference between the surfaces of asymmetric slabs. • Solvent molecules give an up-shift to the levels that varies with coverage. • MD simulations show that at room temperatures the surface is not fully covered by the solvent molecules. - Abstract: Energy level alignment at solid–solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this study, using first-principles DFT calculation, we have determined the level shifts of the semiconductors TiO{sub 2} and ZnO at the interfaces with MeCN and DMF solvent molecules. The level shifts of semiconductor are obtained using the potential difference between the clean and exposed surfaces of asymmetric slabs. In this work, neglecting the effects of present ions in the electrolyte solution, we have shown that the solvent molecules give rise to an up-shift for the levels, and the amount of this shift varies with coverage. It is also shown that the shapes of density of states do not change sensibly near the gap. Molecular dynamics simulations of the interface have shown that at room temperatures the semiconductor surface is not fully covered by the solvent molecules, and one must use intermediate values in an static calculations.

  20. Relativistic calculation of Kβ hypersatellite energies and transition probabilities for selected atoms with 13 ≤ Z ≤ 80

    International Nuclear Information System (INIS)

    Costa, A M; Martins, M C; Santos, J P; Indelicato, P; Parente, F

    2006-01-01

    Energies and transition probabilities of Kβ hypersatellite lines are computed using the Dirac-Fock model for several values of Z throughout the periodic table. The influence of the Breit interaction on the energy shifts from the corresponding diagram lines and on the Kβ h 1 /Kβ h 3 intensity ratio is evaluated. The widths of the double-K hole levels are calculated for Al and Sc. The results are compared to experiment and to other theoretical calculations