Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model.

PubMed

Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Chen, Chun-Nan; Wang, Wan-Tsang; Hsu, Yu-Chi; Ren, Chung-Yuan; Lee, Meng-En; Wu, Chieh-Lung; Gau, Ming-Hong

2012-10-17

We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion k at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.

Compton scattering study of electron momentum distribution in lithium fluoride using 662 keV gamma radiations

NASA Astrophysics Data System (ADS)

Vijayakumar, R.; Shivaramu; Ramamurthy, N.; Ford, M. J.

2008-12-01

Here we report the first ever 137Cs Compton spectroscopy study of lithium fluoride. The spherical average Compton profiles of lithium fluoride are deduced from Compton scattering measurements on poly crystalline sample at gamma ray energy of 662 keV. To compare the experimental data, we have computed the spherical average Compton profiles using self-consistent Hartree-Fock wave functions employed on linear combination of atomic orbital (HF-LCAO) approximation. The directional Compton profiles and their anisotropic effects are also calculated using the same HF-LCAO approximation. The experimental spherical average profiles are found to be in good agreement with the corresponding HF-LCAO calculations and in qualitative agreement with Hartree-Fock free atom values. The present experimental isotropic and calculated directional profiles are also compared with the available experimental isotropic and directional Compton profiles using 59.54 and 159 keV γ-rays.

A Simple Demonstration of Atomic and Molecular Orbitals Using Circular Magnets

ERIC Educational Resources Information Center

Chakraborty, Maharudra; Mukhopadhyay, Subrata; Das, Ranendu Sekhar

2014-01-01

A quite simple and inexpensive technique is described here to represent the approximate shapes of atomic orbitals and the molecular orbitals formed by them following the principles of the linear combination of atomic orbitals (LCAO) method. Molecular orbitals of a few simple molecules can also be pictorially represented. Instructors can employ the…

Ab-initio Calculation of Optoelectronic and Structural Properties of Cubic Lithium Oxide (Li2O)

NASA Astrophysics Data System (ADS)

Ziegler, Joshua; Polin, Daniel; Malozovsky, Yuriy; Bagayoko, Diola

Using the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), we performed ab-initio, density functional theory (DFT) calculations of optoelectronic, transport, and bulk properties of Li2S. In so doing, we avoid ``band gap'' and problems plaguing many DET calculations [AIP Advances 4, 127104 (2014)]. We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). With the BZW-EF method, our results possess the full, physical content of DFT and agree with available, corresponding experimental ones. In particular, we found a room temperature indirect band gap of 6.659 eV that compares favorably with experimental values ranging from 5 to 7.99 eV. We also calculated total and partial density of states (DOS and PDOS), effective masses of charge carriers, the equilibrium lattice constant, and the bulk modulus. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award Nos. DE-NA0001861 and DE- NA0002630), LaSPACE, and LONI-SUBR.

Translation and integration of numerical atomic orbitals in linear molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heinäsmäki, Sami, E-mail: sami.heinasmaki@gmail.com

2014-02-14

We present algorithms for translation and integration of atomic orbitals for LCAO calculations in linear molecules. The method applies to arbitrary radial functions given on a numerical mesh. The algorithms are based on pseudospectral differentiation matrices in two dimensions and the corresponding two-dimensional Gaussian quadratures. As a result, multicenter overlap and Coulomb integrals can be evaluated effectively.

First-principles studies of electronic, transport and bulk properties of pyrite FeS2

NASA Astrophysics Data System (ADS)

Banjara, Dipendra; Mbolle, Augustine; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

We present results of ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of pyrite FeS2. We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism, following the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method requires successive, self consistent calculations with increasing basis sets to reach the ground state of the system under study. We report the band structure, the band gap, total and partial densities of states, effective masses, and the bulk modulus. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

Next generation of the self-consistent and environment-dependent Hamiltonian: Applications to various boron allotropes from zero- to three-dimensional structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tandy, P.; Yu, Ming; Leahy, C.

2015-03-28

An upgrade of the previous self-consistent and environment-dependent linear combination of atomic orbitals Hamiltonian (referred as SCED-LCAO) has been developed. This improved version of the semi-empirical SCED-LCAO Hamiltonian, in addition to the inclusion of self-consistent determination of charge redistribution, multi-center interactions, and modeling of electron-electron correlation, has taken into account the effect excited on the orbitals due to the atomic aggregation. This important upgrade has been subjected to a stringent test, the construction of the SCED-LCAO Hamiltonian for boron. It was shown that the Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemicalmore » bonding in various boron allotropes, including the planar and quasi-planar, the convex, the ring, the icosahedral, and the fullerene-like clusters, the two-dimensional monolayer sheets, and the bulk alpha boron, demonstrating its transferability, robustness, reliability, and predictive power. The molecular dynamics simulation scheme based on the Hamiltonian has been applied to explore the existence and the energetics of ∼230 compact boron clusters B{sub N} with N in the range from ∼100 to 768, including the random, the rhombohedral, and the spherical icosahedral structures. It was found that, energetically, clusters containing whole icosahedral B{sub 12} units are more stable for boron clusters of larger size (N > 200). The ease with which the simulations both at 0 K and finite temperatures were completed is a demonstration of the efficiency of the SCED-LCAO Hamiltonian.« less

Next generation of the self-consistent and environment-dependent Hamiltonian: Applications to various boron allotropes from zero- to three-dimensional structures

NASA Astrophysics Data System (ADS)

Tandy, P.; Yu, Ming; Leahy, C.; Jayanthi, C. S.; Wu, S. Y.

2015-03-01

An upgrade of the previous self-consistent and environment-dependent linear combination of atomic orbitals Hamiltonian (referred as SCED-LCAO) has been developed. This improved version of the semi-empirical SCED-LCAO Hamiltonian, in addition to the inclusion of self-consistent determination of charge redistribution, multi-center interactions, and modeling of electron-electron correlation, has taken into account the effect excited on the orbitals due to the atomic aggregation. This important upgrade has been subjected to a stringent test, the construction of the SCED-LCAO Hamiltonian for boron. It was shown that the Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemical bonding in various boron allotropes, including the planar and quasi-planar, the convex, the ring, the icosahedral, and the fullerene-like clusters, the two-dimensional monolayer sheets, and the bulk alpha boron, demonstrating its transferability, robustness, reliability, and predictive power. The molecular dynamics simulation scheme based on the Hamiltonian has been applied to explore the existence and the energetics of ˜230 compact boron clusters BN with N in the range from ˜100 to 768, including the random, the rhombohedral, and the spherical icosahedral structures. It was found that, energetically, clusters containing whole icosahedral B12 units are more stable for boron clusters of larger size (N > 200). The ease with which the simulations both at 0 K and finite temperatures were completed is a demonstration of the efficiency of the SCED-LCAO Hamiltonian.

Mulliken's populations and electron momentum densities of transition metal tungstates using LCAO scheme

NASA Astrophysics Data System (ADS)

Meena, B. S.; Heda, N. L.; Ahuja, B. L.

2018-05-01

We have computed the Mulliken's populations (MP) and electron momentum densities (EMDs) for TMWO4 (TM=Co, Ni, Cu and Zn) using linear combination of atomic orbitals (LCAO) scheme. The latest hybridization of Hartree-Fock (HF) and density functional theory (DFT) under the framework of LCAO approximations (so called WC1LYP and B1WC) have been employed. The theoretical EMDs have been compared with the available experimental data which show that WC1LYP scheme gives slightly better agreement with the experimental data for all the reported tungstates. Such trend shows the applicability of Lee-Yang-Parr (LYP) correlation energies within hybrid approximations in predicting the electronic properties of these compounds. Further, the MP data show the charge transfer from Co/Ni/Cu/Zn and W to O atoms. In addition, we have plotted the total EMDs at the same normalized area which show almost similar type of localization of 3d electrons (in real space) of Cu and Zn, which is lower than that of Ni and Co atoms in their tungstates environment.

Study of electronic structure and Compton profiles of transition metal diborides

NASA Astrophysics Data System (ADS)

Bhatt, Samir; Heda, N. L.; Kumar, Kishor; Ahuja, B. L.

2017-08-01

We report Compton profiles (CPs) of transition metal diborides (MB2; M= Ti and Zr) using a 740 GBq 137Cs Compton spectrometer measured at an intermediate resolution of 0.34 a.u. To validate the experimental momentum densities, we have employed the linear combination of atomic orbitals (LCAO) method to compute the theoretical CPs along with the energy bands, density of states (DOS) and Mulliken's population response. The LCAO computations have been performed in the frame work of density functional theory (DFT) and hybridization of Hartree-Fock and DFT (namely B3LYP and PBE0). For both the diborides, the CPs based on revised Perdew-Burke-Ernzerhof exchange and correlation functions (DFT-PBESol) lead to a better agreement with the experimental momentum densities than other reported approximations. Energy bands, DOS and real space analysis of CPs confirm a metallic-like character of both the borides. Further, a comparison of DFT-PBESol and experimental data on equal-valence-electron-density scale shows more ionicity in ZrB2 than that in TiB2, which is also supported by the Mulliken's population based charge transfer data.

Quantum-chemical study of model chemisorption structures on copper-containing catalysts. Communicat ion 1. ab-initio calculations of CuCo and CuCo/sup +/

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kuzminskii, M.B.; Bagator'yants, A.A.; Kazanskii, V.B.

1986-08-01

The authors perform ab-initio calculations, by the SCF MO LCAO method, of the electronic and geometric structure of the systems CuCO /SUP n+/ (n=0, 1) and potential curves of CO, depending on the charge state of the copper, with variation of all geometric parameters. The calculations of open-shell electronic states were performed by the unrestricted SCF method in a minimal basis set (I, STO-3G for the C and O, and MINI-1' for the Cu) and in a valence two-exponential basis set (II, MIDI-1 for the C and O, and MIDI'2' for the Cu). The principal results from the calculation inmore » the more flexible basis II are presented and the agreement between the results obtained in the minimal basis I and these data is then analyzed qualitatively.« less

Motion of protons in the central opening of porphyrins

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zayats, V.Y.; Lobanov, V.V.; Pinchuk, V.M.

1986-09-01

The distribution of the electrostatic potential of the molecule of porphine (P) and the anions formed by the successive elimination of one and two central protons from it has been studied by the SCF-MO-LCAO method in the all-valence-electron CNDO/2 approximation. The electrostatic potential of the potential of the (P-2HO/sup 2 -/ dianion is characterized by the presence of four minima located at a distance of about 1 A from the nitrogen atoms. The potential in them is equal to -991 kJ/mole. The value of the potential at the center of the opening is -978 kJ/mole. The distribution of the electrostaticmore » potential of the (P-H)/sup -/ anion with a fixed position of the proton near one of the nitrogen atoms is characterized by the presence of a deep valley situated at the oppositely lying nitrogen atom perpendicularly to the N-H bond. The potential of the molecule of P in the plane of the ring does not have negative values, attesting to the energetic unfavorability of the planar conformations of the (P+H)/sup +/ cation.« less

SIEST-A-RT: a study of vacancy diffusion in crystalline silicon using a local-basis first-principle (SIESTA) activation technique (ART).

NASA Astrophysics Data System (ADS)

El Mellouhi, Fedwa; Mousseau, Normand; Ordejón, Pablo

2003-03-01

We report on a first-principle study of vacancy-induced self-diffusion in crystalline silicon. Our simulations are performed on supercells containing 63 and 215 atoms. We generate the diffusion paths using the activation-relaxation technique (ART) [1], which can sample efficiently the energy landscape of complex systems. The forces and energy are evaluated using SIESTA [2], a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible numerical linear combination of atomic orbitals basis set. Combining these two methods allows us to identify diffusion paths that would not be reachable with this degree of accuracy, using other methods. After a full relaxation of the neutral vacancy, we proceed to search for local diffusion paths. We identify various mechanisms like the formation of the four fold coordinated defect, and the recombination of dangling bonds by WWW process. The diffusion of the vacancy proceeds by hops to first nearest neighbor with an energy barrier of 0.69 eV. This work is funded in part by NSERC and NATEQ. NM is a Cottrell Scholar of the Research Corporation. [1] G. T. Barkema and N. Mousseau, Event-based relaxation of continuous disordered systems, Phys. Rev. Lett. 77, 4358 (1996); N. Mousseau and G. T. Barkema, Traveling through potential energy landscapes of disordered materials: ART, Phys. Rev. E 57, 2419 (1998). [2] Density functional method for very large systems with LCAO basis sets D. Sánchez-Portal, P. Ordejón, E. Artacho and J. M. Soler, Int. J. Quant. Chem. 65, 453 (1997).

Tight-binding tunneling amplitude of an optical lattice

NASA Astrophysics Data System (ADS)

Arzamasovs, Maksims; Liu, Bo

2017-11-01

The particle in a periodic potential is an important topic in an undergraduate quantum mechanics curriculum and a stepping stone on the way to more advanced topics, such as courses on interacting electrons in crystalline solids, and graduate-level research in solid-state and condensed matter physics. The interacting many-body phenomena are usually described in terms of the second quantized lattice Hamiltonians which treat single-particle physics on the level of tight-binding approximation and add interactions on top of it. The aim of this paper is to show how the tight-binding tunneling amplitude can be related to the strength of the periodic potential for the case of a cosine potential used in the burgeoning field of ultracold atoms. We show how to approach the problem of computing the tunneling amplitude of a deep lattice using the JWKB (Jeffreys-Wentzel-Kramers-Brillouin, also known as semiclassical) approximation. We also point out that care should be taken when applying the method of the linear combination of atomic orbitals (LCAO) in an optical lattice context. A summary of the exact solution in terms of Mathieu functions is also given.

Electronic structure and bonding properties of potassium (K) on graphite under external electric field.

NASA Astrophysics Data System (ADS)

Tapia, Alejandro; Canto, Gabriel

2005-03-01

The effect of an external electric field on the potassium (K) adsorption on the graphite surface, are studied by means of first-principles total-energy calculations. The results were obtained with the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. The structural parameters, bonding properties, and electronic structure of the K-graphite system are studied in the triangular (2x2) overlayer phase as a function of the external electric field magnitude. We find an important change in the K-graphite bonding as a consequence of the charge transfer from the adatom towards the substrate induced by the electric field. The results are discussed in the light of the experimental observed difussion of K into graphite induced by external electric fields. This work was supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grants No. 43830-F and No. 44831-F.

Electronic properties of Fe3O4: LCAO calculations and Compton spectroscopy

NASA Astrophysics Data System (ADS)

Panwar, Kalpana; Tiwari, Shailja; Heda, N. L.

2018-04-01

We report the Compton profile (CP) measurements of Fe3O4 using 100 mCi241Am Compton spectrometer at momentum resolution of 0.55 a.u. The experimental CP has been compared with the linear combination of atomic orbitals (LCAO) data within density functional theory (DFT). The local density and generalized gradient approximation (LDA and GGA, respectively) have been used under the framework of DFT scheme. It is found that the DFT-GGA scheme gives the better agreement than to DFT-LDA. In addition, we have also computed the M ulliken's population (M P) and density of states (DOS) using the DFT scheme. M P data predicts the charge transfer from Fe to O atoms while DOS have confirmed the half metallic character of the compound.

Potential surface for the collinear collision of Ne and H/sub 2//sup +/. [eendoergicity, surface parametrization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hayes, E.F.; Siu, A.K.Q.; Chapman, F.M. Jr.

1976-09-01

A potential energy surface for the Ne--H/sub 2//sup +/ reaction has been obtained in the LCAO--MO--SCF approximation. Analysis of the surface indicates that the reaction Ne+H/sub 2//sup +/..-->..NeH/sup +/+H should proceed with an endoergicity of 12 kcal/mole, in agreement with the experimental results of Chupka and Russell. Several procedures for parameterizing a diatomics-in-molecules (DIM) representation of the NeH/sub 2//sup +/ surface are considered. The results show that an accurate representation of the SCF surface can be obtained from the DIM model using a minimum of diatomic and triatomic data. (AIP)

Electronic structure and electron momentum densities of Ag2CrO4

NASA Astrophysics Data System (ADS)

Meena, Seema Kumari; Ahuja, B. L.

2018-05-01

We present the first-ever experimental electron momentum density of Ag2CrO4 using 661.65 keV γ-rays from 20 Ci 137Cs source. To validate our experimental data, we have also deduced theoretical Compton profiles, energy bands and density of states using linear combination of atomic orbitals (LCAO) method in the framework of density functional theory. It is seen that the DFT-LDA gives a better agreement with experimental data than free atom model. The energy bands and density of states are also discussed.

Electronic properties of carbon in the fcc phase.

NASA Astrophysics Data System (ADS)

Cab, Cesar; Canto, Gabriel

2005-03-01

The observation of a new carbon phase in nanoparticles obtained from Mexican crude oil having the face-centered-cubic structure (fcc) has been reported. However, more recently has been suggested that hydrogen is present in the samples forming CH with the zincblende structure. The structural and electronic properties of C(fcc) and CH(zincblende) are unknown. In the present work we have studied the electronic structure of C(fcc) and CH(zincblende) by means of first-principles total-energy calculations. The results were obtained with the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We have analyzed the band structure, the local density of states (LDOS), and orbital population. We find that in contrast to graphite and diamond, both fcc carbon and CH with the zincblende structure exhibit metallic behavior. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt-M'exico) under Grants No. 43830-F, No. 44831-F, and No. 43828-Y.

The Computer Bulletin Board.

ERIC Educational Resources Information Center

Batt, Russell H., Ed.

1988-01-01

Notes two uses of computer spreadsheets in the chemistry classroom. Discusses the general use of the spreadsheet to easily provide changing parameters of equations and then replotting the results on the screen. Presents a molecular orbital spreadsheet calculation of the LCAO-MO approach. Supplies representative printouts and graphs. (MVL)

Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH, and HOOH

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Lai, J.; Luo, N.; Sun, S.; Shibata, M.; Ornstein, R.; Rein, R.

1991-01-01

The origin of torsional potentials in H3CSSCH3, H3CSSH, and HOOH and the anisotropy of the local charge distribution has been analyzed in terms of atomic multipoles calculated from the ab initio LCAO-MO-SCF wave function in the 6-31G* basis set. The results indicate that for longer -S-S-bonds the major contribution to these torsional barriers are electrostatic interactions of the atomic multipoles located on two atoms forming the rotated bond. This finding demonstrates the important role of electrostatic 1-2 interatomic interactions, usually neglected in conformational studies. It also opens the possibility to derive directly from accurate ab initio wave functions a simple nonempirical torsional potential involving atomic multipoles of two bonded atoms defining the torsional angle. For shorter -O-O- bonds, use of more precise models and inclusion of 1-3 interactions seems to be necessary.

Efficient G0W0 using localized basis sets: a benchmark for molecules

NASA Astrophysics Data System (ADS)

Koval, Petr; Per Ljungberg, Mathias; Sanchez-Portal, Daniel

Electronic structure calculations within Hedin's GW approximation are becoming increasingly accessible to the community. In particular, as it has been shown earlier and we confirm by calculations using our MBPT_LCAO package, the computational cost of the so-called G0W0 can be made comparable to the cost of a regular Hartree-Fock calculation. In this work, we study the performance of our new implementation of G0W0 to reproduce the ionization potentials of all 117 closed-shell molecules belonging to the G2/97 test set, using a pseudo-potential starting point provided by the popular density-functional package SIESTA. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules are compared to experiment and to reference all-electron calculations. PK: Guipuzcoa Fellow; PK,ML,DSP: Deutsche Forschungsgemeinschaft (SFB1083); PK,DSP: MINECO MAT2013-46593-C6-2-P.

Ab-initio Electronic, Transport and Related Properties of Zinc Blende Boron Arsenide (zb-BAs)

NASA Astrophysics Data System (ADS)

Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Bagayoko, Diola

We present results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide (zb-BAs). We utilized a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. Our computational technique follows the Bagayoko, Zhao, and Williams method, as enhanced by Ekuma and Franklin. Our results include electronic energy bands, densities of states, and effective masses. We explain the agreement between these findings, including the indirect band gap, and available, corresponding, experimental ones. This work confirms the capability of DFT to describe accurately properties of materials, provided the computations adhere to the conditions of validity of DFT [AIP Advances, 4, 127104 (2014)]. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

First principles study of NH3 adsorption on carbon nanowires

NASA Astrophysics Data System (ADS)

Tapia, Jorge-Alejandro; Sanchez, Alvaro-Daniel; Acosta, Cesar; Canto, Gabriel

2009-03-01

Recently has been reported a new type of one-dimensional carbon structures. Carbon nanowires formed by a linear carbon-atom chain inside an armchair (5,5) carbon nanotube has been observed using high-resolution transmission electron microscopy. Theoretical and experimental studies of the NH3 adsorption in the carbon nanotubes report changes in the electronic properties of the carbon nanotubes. In the present work we have studied the electronic and structure properties of carbon nanowires (chain@SWCNT) when NH3 atoms are adsorbed. We used the Density Functional Theory and the calculations where performed by the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We have analyzed the changes in the atomic structure and density of states (DOS). We found that the electronic character of the carbon chain of the chain@SWCNT system, can be modulate by NH3 adsorption. This research was supported by SEP under Grant No. PROMEP/103.5/07/2595 and the Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grants No. 82497 and 60534.

An efficient method for hybrid density functional calculation with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui

2018-03-01

In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.

Tunnel optical radiation in In{sub x}Ga{sub 1−x}N

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alexandrov, Dimiter; Skerget, Shawn

2014-02-21

An investigation of tunnel optical radiation in epitaxial layers of n-type In{sub x}Ga{sub 1−x}N grown on p-type GaN by novel plasma based migration enhanced epitaxy is presented. Experimental results of electro-luminescence spectra for In{sub x}Ga{sub 1−x}N/p−GaN hetero-junctions were obtained and they show two well expressed optical bands - one in range 500-540 nm and other in range 550-610 nm. An interesting detail is that each band begins and ends by sharp drops of the radiation, which nearly approach zero. A theoretical investigation of the unusual behavior of these spectra was done using LCAO electron band structure calculations. The optical rangesmore » of these bands show that the radiation occurs in the In{sub x}Ga{sub 1−x}N region. In fact, substitutions of In atoms in Ga sites creates defects in the structure of In{sub x}Ga{sub 1−x}N and the corresponding LCAO matrix elements are found on this basis. The LCAO electron band structures are calculated considering the interactions between nearest-neighbor orbitals. Electron energy pockets are found in both the conduction and the valence bands at the Γ point of the electron band structures. Also it is found that these pockets are separated by distances, for which there is overlapping between the electron wave functions describing localized states belonging to the pockets, and as a result tunnel optical radiation can take place. This type of electron transition - between such a pocket in the conduction band and a pocket in the valence band - occurs in In{sub x}Ga{sub 1−x}N, causing the above described optical bands. This conclusion concurs with the fact that the shapes of these bands change with change of the applied voltage.« less

The spectroscopy of singlets and triplets excites electronic states, spatial and electronic structure of hydrocarbons and quantum classifications in chemmotology

NASA Astrophysics Data System (ADS)

Obukhov, A. E.

2017-01-01

In this work we demonstrate the physical foundations of the spectroscopy of the grounds states: E- and X-ray, (RR) Raman scattering the NMR 1H and 13C and IR-, EPR- absorption and the singlets and triplets electronic excited states in the multinuclear hydrocarbons in chemmotology. The parameters of UV-absorption, RR-Raman scattering of light, the fluorescence and the phosphorescence and day-lasers at the pumping laser and lamp, OLEDs and OTETs- are measurements. The spectral-energy properties are briefly studied. The quantum-chemical LCAO-MO SCF expanded-CI PPP/S and INDO/S methods in the electronic and spatial structure hidrocarbons are considered.

In silico simulations of tunneling barrier measurements for molecular orbital-mediated junctions: A molecular orbital theory approach to scanning tunneling microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Terryn, Raymond J.; Sriraman, Krishnan; Olson, Joel A., E-mail: jolson@fit.edu

A new simulator for scanning tunneling microscopy (STM) is presented based on the linear combination of atomic orbitals molecular orbital (LCAO-MO) approximation for the effective tunneling Hamiltonian, which leads to the convolution integral when applied to the tip interaction with the sample. This approach intrinsically includes the structure of the STM tip. Through this mechanical emulation and the tip-inclusive convolution model, dI/dz images for molecular orbitals (which are closely associated with apparent barrier height, ϕ{sub ap}) are reported for the first time. For molecular adsorbates whose experimental topographic images correspond well to isolated-molecule quantum chemistry calculations, the simulator makes accuratemore » predictions, as illustrated by various cases. Distortions in these images due to the tip are shown to be in accord with those observed experimentally and predicted by other ab initio considerations of tip structure. Simulations of the tunneling current dI/dz images are in strong agreement with experiment. The theoretical framework provides a solid foundation which may be applied to LCAO cluster models of adsorbate–substrate systems, and is extendable to emulate several aspects of functional STM operation.« less

First principles study of hydrogen adsorption on carbon nanowires.

NASA Astrophysics Data System (ADS)

Tapia, Alejandro; Aguilera, Luis; Murrieta, Gabriel; de Coss, Romeo

2007-03-01

Recently has been reported a new type of one-dimensional carbon structures. Carbon nanowires formed by a linear carbon-atom chain inside an armchair (5,5) carbon nanotube has been observed using high-resolution transmission electron microscopy. In the present work we have studied the changes in the electronic structure of a carbon nanowires and (5,5) single-walled carbon nanotubes (SWCN) when a hydrogen atom is adsorbed. We used the Density Functional Theory and the calculations where performed by the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We have analyzed the changes in the atomic structure, density of states (LDOS), and the local orbital population. We found charge transfer from the nanotube to the linear chain and the hydrogen atom, the electronic character of the chain and nanotube sub-systems in chain@SWCN is the same that in the corresponding isolated systems, chain or SWCN. But the hydrogen adsorption produced changes in the atomic estructure and the electronic properties. This research was supported by PRIORI-UADY under Grant No. FING-05-004 and Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grants No. 43830-F and 49985-J.

A new algorithm to handle finite nuclear mass effects in electronic calculations: the ISOTOPE program.

PubMed

Gonçalves, Cristina P; Mohallem, José R

2004-11-15

We report the development of a simple algorithm to modify quantum chemistry codes based on the LCAO procedure, to account for the isotope problem in electronic structure calculations. No extra computations are required compared to standard Born-Oppenheimer calculations. An upgrade of the Gamess package called ISOTOPE is presented, and its applicability is demonstrated in some examples.

Electronic properties of CdWO{sub 4}: Use of hybrid exchange and correlation functionals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meena, B. S., E-mail: bsmphysics@gmail.com; Mund, H. S.; Ahuja, B. L.

Energy bands, density of states (DOS), Mulliken population (MP) and electron momentum densities (EMDs) of CdWO{sub 4} are presented using hybrid exchange and correlation functionals namely B3LYP, B3PW and PBE0. To validate the present hybrid potentials, theoretical EMDs have been compared with the experimental Compton profile. It is found that LCAO-B3LYP based Compton profile gives a better agreement with experiment than other theoretical profiles. The energy bands and DOS show a wide band gap semiconducting nature of CdWO{sub 4}. The theoretical band gap obtained using B3LYP scheme reconciles well with the available experimental data. In addition, we have also presentedmore » the anisotropies in EMDs along [100], [110] and [001] directions and the bonding effects using the MP data.« less

Data on inelastic processes in low-energy potassium-hydrogen and rubidium-hydrogen collisions

NASA Astrophysics Data System (ADS)

Yakovleva, S. A.; Barklem, P. S.; Belyaev, A. K.

2018-01-01

Two sets of rate coefficients for low-energy inelastic potassium-hydrogen and rubidium-hydrogen collisions were computed for each collisional system based on two model electronic structure calculations, performed by the quantum asymptotic semi-empirical and the quantum asymptotic linear combinations of atomic orbitals (LCAO) approaches, followed by quantum multichannel calculations for the non-adiabatic nuclear dynamics. The rate coefficients for the charge transfer (mutual neutralization, ion-pair formation), excitation and de-excitation processes are calculated for all transitions between the five lowest lying covalent states and the ionic states for each collisional system for the temperature range 1000-10 000 K. The processes involving higher lying states have extremely low rate coefficients and, hence, are neglected. The two model calculations both single out the same partial processes as having large and moderate rate coefficients. The largest rate coefficients correspond to the mutual neutralization processes into the K(5s 2S) and Rb(4d 2D) final states and at temperature 6000 K have values exceeding 3 × 10-8 cm3 s-1 and 4 × 10-8 cm3 s-1, respectively. It is shown that both the semi-empirical and the LCAO approaches perform equally well on average and that both sets of atomic data have roughly the same accuracy. The processes with large and moderate rate coefficients are likely to be important for non-LTE modelling in atmospheres of F, G and K-stars, especially metal-poor stars.

Abs-initio, Predictive Calculations for Optoelectronic and Advanced Materials Research

NASA Astrophysics Data System (ADS)

Bagayoko, Diola

2010-10-01

Most density functional theory (DFT) calculations find band gaps that are 30-50 percent smaller than the experimental ones. Some explanations of this serious underestimation by theory include self-interaction and the derivative discontinuity of the exchange correlation energy. Several approaches have been developed in the search for a solution to this problem. Most of them entail some modification of DFT potentials. The Green function and screened Coulomb approximation (GWA) is a non-DFT formalism that has led to some improvements. Despite these efforts, the underestimation problem has mostly persisted in the literature. Using the Rayleigh theorem, we describe a basis set and variational effect inherently associated with calculations that employ a linear combination of atomic orbitals (LCAO) in a variational approach of the Rayleigh-Ritz type. This description concomitantly shows a source of large underestimation errors in calculated band gaps, i.e., an often dramatic lowering of some unoccupied energies on account of the Rayleigh theorem as opposed to a physical interaction. We present the Bagayoko, Zhao, and Williams (BZW) method [Phys. Rev. B 60, 1563 (1999); PRB 74, 245214 (2006); and J. Appl. Phys. 103, 096101 (2008)] that systematically avoids this effect and leads (a) to DFT and LDA calculated band gaps of semiconductors in agreement with experiment and (b) theoretical predictions of band gaps that are confirmed by experiment. Unlike most calculations, BZW computations solve, self-consistently, a system of two coupled equations. DFT-BZW calculated effective masses and optical properties (dielectric functions) also agree with measurements. We illustrate ten years of success of the BZW method with its results for GaN, C, Si, 3C-SIC, 4H-SiC, ZnO, AlAs, Ge, ZnSe, w-InN, c-InN, InAs, CdS, AlN and nanostructures. We conclude with potential applications of the BZW method in optoelectronic and advanced materials research.

Defect-induced magnetism in graphene nanoflakes

NASA Astrophysics Data System (ADS)

Martinez-Guerra, E.; Cifuentas-Quintal, M. E.; de Coss, R.

2009-03-01

The interaction between electron spin and the magnetic moments of vacancies in graphene could open new opportunities for spintronic and quantum computation. In that direction, we have studied the magnetic properties of graphene nanoflakes (C6n2H6n) with vacancies within the framework of density functional theory, using the pseudopotential LCAO method with a Generalized Gradient Approximation (GGA) for the exchange-correlation energy functional. In particular, we have calculated the magnetic moment of graphene nanoflakes of different diameters with a simple vacancy. We have found that the total spin-polarization of the graphene nanoflakes with a simple vacancy decreases as the diameter increases. In particular, we show that the vacancy induces the appereance of a midgap state at Fermi level. Thus, the spin degeneracy is broken, being only one of the spin channels of the midgap state occupied, the other being empty. This feature could be exploited for future spintronic applications. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 83604.

Pressure dependence of the optical phonon frequencies and the transverse effective charge in AlSb

NASA Astrophysics Data System (ADS)

Ves, S.; Strössner, K.; Cardona, M.

1986-02-01

The first order Raman scattering by TO and LO phonons has been measured in AlSb under hydrostatic' pressures up to its phase transition. The Raman frequencies increase nearly linear while the transverse effective charge e ∗T are compared with estimates based on pseudopotential and on LCAO calculation. In order to obtain from the measured pressure dependence the corresponding volume coefficients the bulk modulus B O and its pressure derivative BOˌ = {dBO}/{dP} was measured by energy-dispersive X-ray diffraction (B O = 55.1 GPa and BOˌ = 4.55 ).

Excitation and charge transfer in low-energy hydrogen atom collisions with neutral oxygen

NASA Astrophysics Data System (ADS)

Barklem, P. S.

2018-02-01

Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been studied theoretically using a previously presented method based on an asymptotic two-electron linear combination of atomic orbitals (LCAO) model of ionic-covalent interactions in the neutral atom-hydrogen-atom system, together with the multichannel Landau-Zener model. The method has been extended to include configurations involving excited states of hydrogen using an estimate for the two-electron transition coupling, but this extension was found to not lead to any remarkably high rates. Rate coefficients are calculated for temperatures in the range 1000-20 000 K, and charge transfer and (de)excitation processes involving the first excited S-states, 4s.5So and 4s.3So, are found to have the highest rates. Data are available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/vizbin/qcat?J/A+A/610/A57. The data are also available at http://https://github.com/barklem/public-data

Ab initio study of boron nitride lines on graphene

NASA Astrophysics Data System (ADS)

Mata-Carrizal, Berenice; Sanginés-Mendoza, Raúl; Martinez, Edgar

2013-03-01

Graphene has unusual electronic properties which make it a promising material for electronic devices. Neverthless, the absence of a band gap sets limitations on its practical applications. Thus, it is crucial to find methods to create and tune the band gap of systems based on graphene. In this way, we explore the modulation of the electronic properties of graphene through doping with boron nitride lines. In particular, we studied the electronic structure of graphene sheets doped with boron nitride lines armchair and zigzag type. The calculations were performed using the pseudopotential LCAO method with a Generalized Gradient Approximation (GGA) for the exchange-correlation energy functional. We found that both doping lines type induce a bandgap and that the energy gap increases as the length of doping lines increases. Accordingly to our DFT calculations, we found that the energy gap on graphene doped with armchair and zigzag lines is due to a two different mechanisms to drain charge from pi- to sigma- orbitals. Thus, we found that doping graphene with boron nitride lines is a useful way to induce and modulate the bandgap on graphene. This research was supported by Consejo Nacional de Ciencia y Tecnología (Conacyt) under Grant No. 133022.

Theoretical predictions of a bucky-diamond SiC cluster.

PubMed

Yu, Ming; Jayanthi, C S; Wu, S Y

2012-06-15

A study of structural relaxations of Si(n)C(m) clusters corresponding to different compositions, different relative arrangements of Si/C atoms, and different types of initial structure, reveals that the Si(n)C(m) bucky-diamond structure can be obtained for an initial network structure constructed from a truncated bulk 3C-SiC for a magic composition corresponding to n = 68 and m = 79. This study was performed using a semi-empirical Hamiltonian (SCED-LCAO) since it allowed an extensive search of different types of initial structures. However, the bucky-diamond structure predicted by this method was also confirmed by a more accurate density functional theory (DFT) based method. The bucky-diamond structure exhibited by a SiC-based system represents an interesting paradigm where a Si atom can form three-coordinated as well as four-coordinated networks with carbon atoms and vice versa and with both types of network co-existing in the same structure. Specifically, the bucky-diamond structure of the Si(68)C(79) cluster consists of a 35-atom diamond-like inner core (four-atom coordinations) suspended inside a 112-atom fullerene-like shell (three-atom coordinations).

Thermodynamic stability of stoichiometric LaFeO3 and BiFeO3: a hybrid DFT study.

PubMed

Heifets, Eugene; Kotomin, Eugene A; Bagaturyants, Alexander A; Maier, Joachim

2017-02-01

BiFeO 3 perovskite attracts great attention due to its multiferroic properties and potential use as a parent material for Bi 1-x Sr x FeO 3-δ and Bi 1-x Sr x Fe 1-y Co y O 3-δ solid solutions in intermediate temperature cathodes of oxide fuel cells. Another iron-based LaFeO 3 perovskite is the end member for well-known solid solutions (La 1-x Sr x Fe 1-y Co y O 3-δ ) used for oxide fuel cells and other electrochemical devices. In this study an ab initio hybrid functional approach was used for the study of the thermodynamic stability of both LaFeO 3 and BiFeO 3 with respect to decompositions to binary oxides and to elements, as a function of temperature and oxygen pressure. The localized (LCAO) basis sets describing the crystalline electron wave functions were carefully re-optimized within the CRYSTAL09 computer code. The results obtained by considering Fe as an all-electron atom and within the effective core potential technique are compared in detail. Based on our calculations, the phase diagrams were constructed allowing us to predict the stability region of stoichiometric materials in terms of atomic chemical potentials. This permits determining the environmental conditions for the existence of stable BiFeO 3 and LaFeO 3 . These conditions were presented as contour maps of oxygen atoms' chemical potential as a function of temperature and partial pressure of oxygen gas. A similar analysis was also performed using the experimental Gibbs energies of formation. The obtained phase diagrams and contour maps are compared with the calculated ones.

First-principles studies of PETN molecular crystal vibrational frequencies under high pressure

NASA Astrophysics Data System (ADS)

Perger, Warren; Zhao, Jijun

2005-07-01

The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The pressure-induced shift of the vibrational frequencies will be presented and compared with experiment. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used.

First-Principles Studies of Pentaerythritol Tetranitrate (PETN) Single Crystal Unit Cell Volumes and Vibrational Frequencies under Hydrostatic Pressure

NASA Astrophysics Data System (ADS)

Perger, Warren F.; Zhao, Jijun; Winey, J. M.; Gupta, Y. M.

2006-07-01

The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used. The pressure-induced shift of the vibrational frequencies is presented.

General contraction of Gaussian basis sets. II - Atomic natural orbitals and the calculation of atomic and molecular properties

NASA Technical Reports Server (NTRS)

Almlof, Jan; Taylor, Peter R.

1990-01-01

A recently proposed scheme for using natural orbitals from atomic configuration interaction wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outermost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital sets.

Determining the imaging plane of a retinal capillary layer in adaptive optical imaging

NASA Astrophysics Data System (ADS)

Yang, Le-Bao; Hu, Li-Fa; Li, Da-Yu; Cao, Zhao-Liang; Mu, Quan-Quan; Ma, Ji; Xuan, Li

2016-09-01

Even in the early stage, endocrine metabolism disease may lead to micro aneurysms in retinal capillaries whose diameters are less than 10 μm. However, the fundus cameras used in clinic diagnosis can only obtain images of vessels larger than 20 μm in diameter. The human retina is a thin and multiple layer tissue, and the layer of capillaries less than 10 μm in diameter only exists in the inner nuclear layer. The layer thickness of capillaries less than 10 μm in diameter is about 40 μm and the distance range to rod&cone cell surface is tens of micrometers, which varies from person to person. Therefore, determining reasonable capillary layer (CL) position in different human eyes is very difficult. In this paper, we propose a method to determine the position of retinal CL based on the rod&cone cell layer. The public positions of CL are recognized with 15 subjects from 40 to 59 years old, and the imaging planes of CL are calculated by the effective focal length of the human eye. High resolution retinal capillary imaging results obtained from 17 subjects with a liquid crystal adaptive optics system (LCAOS) validate our method. All of the subjects’ CLs have public positions from 127 μm to 147 μm from the rod&cone cell layer, which is influenced by the depth of focus. Project supported by the National Natural Science Foundation of China (Grant Nos. 11174274, 11174279, 61205021, 11204299, 61475152, and 61405194).

Simulation of Young’s moduli for hexagonal ZnO [0 0 0 1]-oriented nanowires: first principles and molecular mechanical calculations

NASA Astrophysics Data System (ADS)

Bandura, Andrei V.; Evarestov, Robert A.; Lukyanov, Sergey I.; Piskunov, Sergei; Zhukovskii, Yuri F.

2017-08-01

Morphologically reproducible wurtzite-structured zinc oxide nanowires (ZnO NWs) can be synthesized by different methods. Since ZnO NWs have been found to possess piezoelectricity, a comprehensive study of their mechanical properties, e.g. deformations caused by external compression or stretching, is one of the actual tasks of this paper. We have calculated wurtzite-structured [0 0 0 1]-oriented ZnO NWs whose diameters have been varied within 1-5 nm and 1-20 nm ranges when using either ab initio (hybrid DFT-LCAO) or force-field (molecular mechanical) methods, respectively (the minimum diameter d NW of experimentally synthesized NWs has been estimated on average to be ~20 nm). When using both chosen calculation approaches, the values of Young’s moduli determined for the mentioned ranges of NW diameters have been found to be qualitatively compatible (168-169 GPa for 5 nm NW thickness), whereas results of molecular mechanical simulations on Y NW for 20 nm-thick NWs (160-162 GPa) have been qualitatively comparable with those experimentally measured along the [0 0 0 1] direction of NW loading. In all the cases, a gradual increase of the NW diameter has resulted in an asymptotic decrease of Young’s modulus consequently approaching that (Y b) of wurtzite-structured ZnO bulk along its [0 0 0 1] axis. The novelty of this study is that we combine the computation methods of quantum chemistry and molecular mechanics, while the majority of previous studies with the same aim have focused on the application of different classical molecular dynamical methods.

Supersonic full-potential methods for missile body analysis

NASA Technical Reports Server (NTRS)

Pittman, James L.

1992-01-01

Accounts are presented of representative applications to missile bodies of arbitrary shape of methods based on the steady form of the full potential equation. The NCOREL and SIMP full-potential codes are compared, and their results are evaluated for the cases of an arrow wing and a wing-body configuration. Attention is given to the effect of cross-sectional and longitudinal geometries. Comparisons of surface pressure and longitudinal force and moment data for circular and elliptic bodies have shown that the full-potential methods yielded excellent results in attached-flow conditions. Results are presented for a conical star body, waveriders, the Shuttle Orbiter, and a highly swept wing-body cruising at Mach 4.

General contraction of Gaussian basis sets. Part 2: Atomic natural orbitals and the calculation of atomic and molecular properties

NASA Technical Reports Server (NTRS)

Almloef, Jan; Taylor, Peter R.

1989-01-01

A recently proposed scheme for using natural orbitals from atomic configuration interaction (CI) wave functions as a basis set for linear combination of atomic orbitals (LCAO) calculations is extended for the calculation of molecular properties. For one-electron properties like multipole moments, which are determined largely by the outermost regions of the molecular wave function, it is necessary to increase the flexibility of the basis in these regions. This is most easily done by uncontracting the outmost Gaussian primitives, and/or by adding diffuse primitives. A similar approach can be employed for the calculation of polarizabilities. Properties which are not dominated by the long-range part of the wave function, such as spectroscopic constants or electric field gradients at the nucleus, can generally be treated satisfactorily with the original atomic natural orbital (ANO) sets.

An entropy correction method for unsteady full potential flows with strong shocks

NASA Technical Reports Server (NTRS)

Whitlow, W., Jr.; Hafez, M. M.; Osher, S. J.

1986-01-01

An entropy correction method for the unsteady full potential equation is presented. The unsteady potential equation is modified to account for entropy jumps across shock waves. The conservative form of the modified equation is solved in generalized coordinates using an implicit, approximate factorization method. A flux-biasing differencing method, which generates the proper amounts of artificial viscosity in supersonic regions, is used to discretize the flow equations in space. Comparisons between the present method and solutions of the Euler equations and between the present method and experimental data are presented. The comparisons show that the present method more accurately models solutions of the Euler equations and experiment than does the isentropic potential formulation.

Full-Potential Modeling of Blade-Vortex Interactions. Degree awarded by George Washington Univ., Feb. 1987

NASA Technical Reports Server (NTRS)

Jones, Henry E.

1997-01-01

A study of the full-potential modeling of a blade-vortex interaction was made. A primary goal of this study was to investigate the effectiveness of the various methods of modeling the vortex. The model problem restricts the interaction to that of an infinite wing with an infinite line vortex moving parallel to its leading edge. This problem provides a convenient testing ground for the various methods of modeling the vortex while retaining the essential physics of the full three-dimensional interaction. A full-potential algorithm specifically tailored to solve the blade-vortex interaction (BVI) was developed to solve this problem. The basic algorithm was modified to include the effect of a vortex passing near the airfoil. Four different methods of modeling the vortex were used: (1) the angle-of-attack method, (2) the lifting-surface method, (3) the branch-cut method, and (4) the split-potential method. A side-by-side comparison of the four models was conducted. These comparisons included comparing generated velocity fields, a subcritical interaction, and a critical interaction. The subcritical and critical interactions are compared with experimentally generated results. The split-potential model was used to make a survey of some of the more critical parameters which affect the BVI.

DAMQT: A package for the analysis of electron density in molecules

NASA Astrophysics Data System (ADS)

López, Rafael; Rico, Jaime Fernández; Ramírez, Guillermo; Ema, Ignacio; Zorrilla, David

2009-09-01

DAMQT is a package for the analysis of the electron density in molecules and the fast computation of the density, density deformations, electrostatic potential and field, and Hellmann-Feynman forces. The method is based on the partition of the electron density into atomic fragments by means of a least deformation criterion. Each atomic fragment of the density is expanded in regular spherical harmonics times radial factors, which are piecewise represented in terms of analytical functions. This representation is used for the fast evaluation of the electrostatic potential and field generated by the electron density and nuclei, as well as for the computation of the Hellmann-Feynman forces on the nuclei. An analysis of the atomic and molecular deformations of the density can be also carried out, yielding a picture that connects with several concepts of the empirical structural chemistry. Program summaryProgram title: DAMQT1.0 Catalogue identifier: AEDL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDL_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPLv3 No. of lines in distributed program, including test data, etc.: 278 356 No. of bytes in distributed program, including test data, etc.: 31 065 317 Distribution format: tar.gz Programming language: Fortran90 and C++ Computer: Any Operating system: Linux, Windows (Xp, Vista) RAM: 190 Mbytes Classification: 16.1 External routines: Trolltech's Qt (4.3 or higher) ( http://www.qtsoftware.com/products), OpenGL (1.1 or higher) ( http://www.opengl.org/), GLUT 3.7 ( http://www.opengl.org/resources/libraries/glut/). Nature of problem: Analysis of the molecular electron density and density deformations, including fast evaluation of electrostatic potential, electric field and Hellmann-Feynman forces on nuclei. Solution method: The method of Deformed Atoms in Molecules, reported elsewhere [1], is used for partitioning the molecular electron density into atomic fragments, which are further expanded in spherical harmonics times radial factors. The partition is used for defining molecular density deformations and for the fast calculation of several properties associated to density. Restrictions: The current version is limited to 120 atoms, 2000 contracted functions, and l=5 in basis functions. Density must come from a LCAO calculation (any level) with spherical (not Cartesian) Gaussian functions. Unusual features: The program contains an OPEN statement to binary files (stream) in file GOPENMOL.F90. This statement has not a standard syntax in Fortran 90. Two possibilities are considered in conditional compilation: Intel's ifort and Fortran2003 standard. This latter is applied to compilers other than ifort (gfortran uses this one, for instance). Additional comments: The distribution file for this program is over 30 Mbytes and therefore is not delivered directly when download or e-mail is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: Largely dependent on the system size and the module run (from fractions of a second to hours). References: [1] J. Fernández Rico, R. López, I. Ema, G. Ramírez, J. Mol. Struct. (Theochem) 727 (2005) 115.

Relaxation and approximate factorization methods for the unsteady full potential equation

NASA Technical Reports Server (NTRS)

Shankar, V.; Ide, H.; Gorski, J.

1984-01-01

The unsteady form of the full potential equation is solved in conservation form, using implicit methods based on approximate factorization and relaxation schemes. A local time linearization for density is introduced to enable solution to the equation in terms of phi, the velocity potential. A novel flux-biasing technique is applied to generate proper forms of the artificial viscosity, to treat hyperbolic regions with shocks and sonic lines present. The wake is properly modeled by accounting not only for jumps in phi, but also for jumps in higher derivatives of phi obtained from requirements of density continuity. The far field is modeled using the Riemann invariants to simulate nonreflecting boundary conditions. Results are presented for flows over airfoils, cylinders, and spheres. Comparisons are made with available Euler and full potential results.

Full potential methods for analysis/design of complex aerospace configurations

NASA Technical Reports Server (NTRS)

Shankar, Vijaya; Szema, Kuo-Yen; Bonner, Ellwood

1986-01-01

The steady form of the full potential equation, in conservative form, is employed to analyze and design a wide variety of complex aerodynamic shapes. The nonlinear method is based on the theory of characteristic signal propagation coupled with novel flux biasing concepts and body-fitted mapping procedures. The resulting codes are vectorized for the CRAY XMP and the VPS-32 supercomputers. Use of the full potential nonlinear theory is demonstrated for a single-point supersonic wing design and a multipoint design for transonic maneuver/supersonic cruise/maneuver conditions. Achievement of high aerodynamic efficiency through numerical design is verified by wind tunnel tests. Other studies reported include analyses of a canard/wing/nacelle fighter geometry.

Finite elements and finite differences for transonic flow calculations

NASA Technical Reports Server (NTRS)

Hafez, M. M.; Murman, E. M.; Wellford, L. C.

1978-01-01

The paper reviews the chief finite difference and finite element techniques used for numerical solution of nonlinear mixed elliptic-hyperbolic equations governing transonic flow. The forms of the governing equations for unsteady two-dimensional transonic flow considered are the Euler equation, the full potential equation in both conservative and nonconservative form, the transonic small-disturbance equation in both conservative and nonconservative form, and the hodograph equations for the small-disturbance case and the full-potential case. Finite difference methods considered include time-dependent methods, relaxation methods, semidirect methods, and hybrid methods. Finite element methods include finite element Lax-Wendroff schemes, implicit Galerkin method, mixed variational principles, dual iterative procedures, optimal control methods and least squares.

Dynamical screening of the van der Waals interaction between graphene layers.

PubMed

Dappe, Y J; Bolcatto, P G; Ortega, J; Flores, F

2012-10-24

The interaction between graphene layers is analyzed combining local orbital DFT and second order perturbation theory. For this purpose we use the linear combination of atomic orbitals-orbital occupancy (LCAO-OO) formalism, that allows us to separate the interaction energy as the sum of a weak chemical interaction between graphene layers plus the van der Waals interaction (Dappe et al 2006 Phys. Rev. B 74 205434). In this work, the weak chemical interaction is calculated by means of corrected-LDA calculations using an atomic-like sp(3)d(5) basis set. The van der Waals interaction is calculated by means of second order perturbation theory using an atom-atom interaction approximation and the atomic-like-orbital occupancies. We also analyze the effect of dynamical screening in the van der Waals interaction using a simple model. We find that this dynamical screening reduces by 40% the van der Waals interaction. Taking this effect into account, we obtain a graphene-graphene interaction energy of 70 ± 5 meV/atom in reasonable agreement with the experimental evidence.

Probing the electronic and defect structure of perovskite superconductors

NASA Astrophysics Data System (ADS)

Fluss, M. J.; Wachs, A. L.; Turchi, P. E. A.; Howell, R. H.; Jean, Y. C.; Kyle, J.; Nakanishi, H.; Chu, C. W.; Meng, R. L.; Hor, H. P.

1988-02-01

Positrons, either localized or delocalized, in the perovskite superconductors are sensitive to changes in electron density accompanying the normal-to-superconducting transition. We have been using this probe in our laboratory to study the nature of this new phenomena. Our work to date, which is briefly reviewed here, has consisted of a series of lifetime studies on La(sub 1.85)Sr(sub 0.15)CuO4 and YBa2Cu3O(sub 7-d) superconducting samples, the determination of the positron wave function in the perfect crystal, and a direct measurement of the electron momentum density in single crystal La2CuO4. Several important observations have resulted from this early work: the similar response of the positron annihilation lifetime to superconductivity in both La(sub 1.85)Sr(sub 0.15)CuO4 and YBa2Cu3O7, and a quantitative description of the electronic structure for La(sub 1.85)Sr(sub 0.15)CuO4 in terms of a linear combination of atomic orbital-molecular orbital (LCAO-MO) model.

Finding Coefficients of the Full Array of Motion-Independent N-Body Potentials of Metric Gravity from Gravity's Exterior and Interior Effacement Algebra

NASA Astrophysics Data System (ADS)

Nordtvedt, Kenneth

2018-01-01

In the author's previous publications, a recursive linear algebraic method was introduced for obtaining (without gravitational radiation) the full potential expansions for the gravitational metric field components and the Lagrangian for a general N-body system. Two apparent properties of gravity— Exterior Effacement and Interior Effacement—were defined and fully enforced to obtain the recursive algebra, especially for the motion-independent potential expansions of the general N-body situation. The linear algebraic equations of this method determine the potential coefficients at any order n of the expansions in terms of the lower-order coefficients. Then, enforcing Exterior and Interior Effacement on a selecedt few potential series of the full motion-independent potential expansions, the complete exterior metric field for a single, spherically-symmetric mass source was obtained, producing the Schwarzschild metric field of general relativity. In this fourth paper of this series, the complete spatial metric's motion-independent potentials for N bodies are obtained using enforcement of Interior Effacement and knowledge of the Schwarzschild potentials. From the full spatial metric, the complete set of temporal metric potentials and Lagrangian potentials in the motion-independent case can then be found by transfer equations among the coefficients κ( n, α) → λ( n, ɛ) → ξ( n, α) with κ( n, α), λ( n, ɛ), ξ( n, α) being the numerical coefficients in the spatial metric, the Lagrangian, and the temporal metric potential expansions, respectively.

A study of transonic aerodynamic analysis methods for use with a hypersonic aircraft synthesis code

NASA Technical Reports Server (NTRS)

Sandlin, Doral R.; Davis, Paul Christopher

1992-01-01

A means of performing routine transonic lift, drag, and moment analyses on hypersonic all-body and wing-body configurations were studied. The analysis method is to be used in conjunction with the Hypersonic Vehicle Optimization Code (HAVOC). A review of existing techniques is presented, after which three methods, chosen to represent a spectrum of capabilities, are tested and the results are compared with experimental data. The three methods consist of a wave drag code, a full potential code, and a Navier-Stokes code. The wave drag code, representing the empirical approach, has very fast CPU times, but very limited and sporadic results. The full potential code provides results which compare favorably to the wind tunnel data, but with a dramatic increase in computational time. Even more extreme is the Navier-Stokes code, which provides the most favorable and complete results, but with a very large turnaround time. The full potential code, TRANAIR, is used for additional analyses, because of the superior results it can provide over empirical and semi-empirical methods, and because of its automated grid generation. TRANAIR analyses include an all body hypersonic cruise configuration and an oblique flying wing supersonic transport.

Local discretization method for overdamped Brownian motion on a potential with multiple deep wells.

PubMed

Nguyen, P T T; Challis, K J; Jack, M W

2016-11-01

We present a general method for transforming the continuous diffusion equation describing overdamped Brownian motion on a time-independent potential with multiple deep wells to a discrete master equation. The method is based on an expansion in localized basis states of local metastable potentials that match the full potential in the region of each potential well. Unlike previous basis methods for discretizing Brownian motion on a potential, this approach is valid for periodic potentials with varying multiple deep wells per period and can also be applied to nonperiodic systems. We apply the method to a range of potentials and find that potential wells that are deep compared to five times the thermal energy can be associated with a discrete localized state while shallower wells are better incorporated into the local metastable potentials of neighboring deep potential wells.

Local discretization method for overdamped Brownian motion on a potential with multiple deep wells

NASA Astrophysics Data System (ADS)

Nguyen, P. T. T.; Challis, K. J.; Jack, M. W.

2016-11-01

We present a general method for transforming the continuous diffusion equation describing overdamped Brownian motion on a time-independent potential with multiple deep wells to a discrete master equation. The method is based on an expansion in localized basis states of local metastable potentials that match the full potential in the region of each potential well. Unlike previous basis methods for discretizing Brownian motion on a potential, this approach is valid for periodic potentials with varying multiple deep wells per period and can also be applied to nonperiodic systems. We apply the method to a range of potentials and find that potential wells that are deep compared to five times the thermal energy can be associated with a discrete localized state while shallower wells are better incorporated into the local metastable potentials of neighboring deep potential wells.

A full potential inverse method based on a density linearization scheme for wing design

NASA Technical Reports Server (NTRS)

Shankar, V.

1982-01-01

A mixed analysis inverse procedure based on the full potential equation in conservation form was developed to recontour a given base wing to produce density linearization scheme in applying the pressure boundary condition in terms of the velocity potential. The FL030 finite volume analysis code was modified to include the inverse option. The new surface shape information, associated with the modified pressure boundary condition, is calculated at a constant span station based on a mass flux integration. The inverse method is shown to recover the original shape when the analysis pressure is not altered. Inverse calculations for weakening of a strong shock system and for a laminar flow control (LFC) pressure distribution are presented. Two methods for a trailing edge closure model are proposed for further study.

Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Papaconstantopoulos, Dimitrios A.; Kioussis, Nicholas; Herbranson, M.

2000-02-01

We have used the Naval Research Laboratory (NRL) tight-binding (TB) method to calculate the generalized stacking fault energy and the Rice ductility criterion in the fcc metals Al, Cu, Rh, Pd, Ag, Ir, Pt, Au, and Pb. The method works well for all classes of metals, i.e., simple metals, noble metals, and transition metals. We compared our results with full potential linear-muffin-tin orbital and embedded atom method (EAM) calculations, as well as experiment, and found good agreement. This is impressive, since the NRL-TB approach only fits to first-principles full-potential linearized augmented plane-wave equations of state and band structures for cubic systems. Comparable accuracy with EAM potentials can be achieved only by fitting to the stacking fault energy.

Finite difference methods for the solution of unsteady potential flows

NASA Technical Reports Server (NTRS)

Caradonna, F. X.

1982-01-01

Various problems which are confronted in the development of an unsteady finite difference potential code are reviewed mainly in the context of what is done for a typical small disturbance and full potential method. The issues discussed include choice of equations, linearization and conservation, differencing schemes, and algorithm development. A number of applications, including unsteady three dimensional rotor calculations, are demonstrated.

Anisotropic Auger emission from molecules

NASA Astrophysics Data System (ADS)

Becker, U.; Menzel, A.

1995-05-01

Auger decay of molecules shows normally no or very little anisotropy. However, there are two important exceptions: resonant Auger decay and normal Auger decay in the vicinity of a molecular shape resonance, depending on the symmetry of the resonantly excited state. Because these symmetries are associated with preferred molecular orientations when dipole allowed photoabsorption takes place, the subsequent Auger decay will be effected by this photon induced molecular alignment. This statement holds also in case of K-shell photo-excitation and -ionization as has been demonstrated recently for the case of CO [O. Hemmers, F. Heiser, R. Wehlitz, J. Eiben and U. Becker, Phys. Rev. Lett. 71 (1993) 987]. However, this close relationship between absorption anisotropy and Auger-emission anisotropy is only fulfilled for the lowest bound and continuum resonances, it breaks down when higher and higher Rydbergorbitals are reached. Another source of anisotropic Auger emission is the fast dissociation of the excited molecule before Auger decay takes place. In this case the anisotropy reflects more the symmetry of the atomic components (LCAO) rather than the symmetry of the whole molecular state. The Auger spectroscopy of dissociating molecules allows therefore to examine the fractional intensities of these components in some detail.

Single-cell epigenomics: powerful new methods for understanding gene regulation and cell identity.

PubMed

Clark, Stephen J; Lee, Heather J; Smallwood, Sébastien A; Kelsey, Gavin; Reik, Wolf

2016-04-18

Emerging single-cell epigenomic methods are being developed with the exciting potential to transform our knowledge of gene regulation. Here we review available techniques and future possibilities, arguing that the full potential of single-cell epigenetic studies will be realized through parallel profiling of genomic, transcriptional, and epigenetic information.

Finite difference methods for the solution of unsteady potential flows

NASA Technical Reports Server (NTRS)

Caradonna, F. X.

1985-01-01

A brief review is presented of various problems which are confronted in the development of an unsteady finite difference potential code. This review is conducted mainly in the context of what is done for a typical small disturbance and full potential methods. The issues discussed include choice of equation, linearization and conservation, differencing schemes, and algorithm development. A number of applications including unsteady three-dimensional rotor calculation, are demonstrated.

Electric potential calculation in molecular simulation of electric double layer capacitors

NASA Astrophysics Data System (ADS)

Wang, Zhenxing; Olmsted, David L.; Asta, Mark; Laird, Brian B.

2016-11-01

For the molecular simulation of electric double layer capacitors (EDLCs), a number of methods have been proposed and implemented to determine the one-dimensional electric potential profile between the two electrodes at a fixed potential difference. In this work, we compare several of these methods for a model LiClO4-acetonitrile/graphite EDLC simulated using both the traditional fixed-charged method (FCM), in which a fixed charge is assigned a priori to the electrode atoms, or the recently developed constant potential method (CPM) (2007 J. Chem. Phys. 126 084704), where the electrode charges are allowed to fluctuate to keep the potential fixed. Based on an analysis of the full three-dimensional electric potential field, we suggest a method for determining the averaged one-dimensional electric potential profile that can be applied to both the FCM and CPM simulations. Compared to traditional methods based on numerically solving the one-dimensional Poisson’s equation, this method yields better accuracy and no supplemental assumptions.

Algorithm-enabled partial-angular-scan configurations for dual-energy CT.

PubMed

Chen, Buxin; Zhang, Zheng; Xia, Dan; Sidky, Emil Y; Pan, Xiaochuan

2018-05-01

We seek to investigate an optimization-based one-step method for image reconstruction that explicitly compensates for nonlinear spectral response (i.e., the beam-hardening effect) in dual-energy CT, to investigate the feasibility of the one-step method for enabling two dual-energy partial-angular-scan configurations, referred to as the short- and half-scan configurations, on standard CT scanners without involving additional hardware, and to investigate the potential of the short- and half-scan configurations in reducing imaging dose and scan time in a single-kVp-switch full-scan configuration in which two full rotations are made for collection of dual-energy data. We use the one-step method to reconstruct images directly from dual-energy data through solving a nonconvex optimization program that specifies the images to be reconstructed in dual-energy CT. Dual-energy full-scan data are generated from numerical phantoms and collected from physical phantoms with the standard single-kVp-switch full-scan configuration, whereas dual-energy short- and half-scan data are extracted from the corresponding full-scan data. Besides visual inspection and profile-plot comparison, the reconstructed images are analyzed also in quantitative studies based upon tasks of linear-attenuation-coefficient and material-concentration estimation and of material differentiation. Following the performance of a computer-simulation study to verify that the one-step method can reconstruct numerically accurately basis and monochromatic images of numerical phantoms, we reconstruct basis and monochromatic images by using the one-step method from real data of physical phantoms collected with the full-, short-, and half-scan configurations. Subjective inspection based upon visualization and profile-plot comparison reveals that monochromatic images, which are used often in practical applications, reconstructed from the full-, short-, and half-scan data are largely visually comparable except for some differences in texture details. Moreover, quantitative studies based upon tasks of linear-attenuation-coefficient and material-concentration estimation and of material differentiation indicate that the short- and half-scan configurations yield results in close agreement with the ground-truth information and that of the full-scan configuration. The one-step method considered can compensate effectively for the nonlinear spectral response in full- and partial-angular-scan dual-energy CT. It can be exploited for enabling partial-angular-scan configurations on standard CT scanner without involving additional hardware. Visual inspection and quantitative studies reveal that, with the one-step method, partial-angular-scan configurations considered can perform at a level comparable to that of the full-scan configuration, thus suggesting the potential of the two partial-angular-scan configurations in reducing imaging dose and scan time in the standard single-kVp-switch full-scan CT in which two full rotations are performed. The work also yields insights into the investigation and design of other nonstandard scan configurations of potential practical significance in dual-energy CT. © 2018 American Association of Physicists in Medicine.

A full potential flow analysis with realistic wake influence for helicopter rotor airload prediction

NASA Technical Reports Server (NTRS)

Egolf, T. Alan; Sparks, S. Patrick

1987-01-01

A 3-D, quasi-steady, full potential flow solver was adapted to include realistic wake influence for the aerodynamic analysis of helicopter rotors. The method is based on a finite difference solution of the full potential equation, using an inner and outer domain procedure for the blade flowfield to accommodate wake effects. The nonlinear flow is computed in the inner domain region using a finite difference solution method. The wake is modeled by a vortex lattice using prescribed geometry techniques to allow for the inclusion of realistic rotor wakes. The key feature of the analysis is that vortices contained within the finite difference mesh (inner domain) were treated with a vortex embedding technique while the influence of the remaining portion of the wake (in the outer domain) is impressed as a boundary condition on the outer surface of the finite difference mesh. The solution procedure couples the wake influence with the inner domain solution in a consistent and efficient solution process. The method has been applied to both hover and forward flight conditions. Correlation with subsonic and transonic hover airload data is shown which demonstrates the merits of the approach.

Theoretical investigation of the He4Br2 conformers.

PubMed

Valdés, Álvaro; Prosmiti, Rita; Villarreal, Pablo; Delgado-Barrio, Gerardo

2012-07-05

Full dimensional quantum dynamics calculations of the three lowest isomers of the He(4)Br(2) van der Waals molecule in its ground electronic state are reported. The calculations are performed using the multiconfiguration time-dependent Hartree (MCTDH) method and a realistic potential form that includes the sum of three body ab initio coupled-cluster single double triple [CCSD(T)] He-Br(2) interactions plus the He-He and Br-Br interactions. This potential exhibits several multiple minima, with the three lowest ones lying very close in energy, just within 2 cm(-1). Such small differences are also found in the calculated binding energies of the three most stable conformers, indicating the floppiness of the system and, thus, the need of accurate potential forms and quantum full dynamics methods to treat this kind of complexes. The 12 dimensional results reported in this work present benchmark data and, thus, can serve to evaluate approximate methods aiming to describe higher order rare gas-dihalogen (N > 4) complexes. A comparison with previous studies using different potential forms and approaches to the energetics for the He(4)Br(2) cluster is also presented.

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

NASA Astrophysics Data System (ADS)

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm

2018-03-01

The Green function plays an essential role in the Korringa-Kohn-Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). The pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. By using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Xianglin; Wang, Yang; Eisenbach, Markus

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). Themore » pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.« less

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

DOE PAGES

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; ...

2017-10-28

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). Themore » pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.« less

Information origins of the chemical bond: Bond descriptors from molecular communication channels in orbital resolution

NASA Astrophysics Data System (ADS)

Nalewajski, Roman F.

The flow of information in the molecular communication networks in the (condensed) atomic orbital (AO) resolution is investigated and the plane-wave (momentum-space) interpretation of the average Fisher information in the molecular information system is given. It is argued using the quantum-mechanical superposition principle that, in the LCAO MO theory the squares of corresponding elements of the Charge and Bond-Order (CBO) matrix determine the conditional probabilities between AO, which generate the molecular communication system of the Orbital Communication Theory (OCT) of the chemical bond. The conditional-entropy ("noise," information-theoretic "covalency") and the mutual-information (information flow, information-theoretic "ionicity") descriptors of these molecular channels are related to Wiberg's covalency indices of chemical bonds. The illustrative application of OCT to the three-orbital model of the chemical bond X-Y, which is capable of describing the forward- and back-donations as well as the atom promotion accompanying the bond formation, is reported. It is demonstrated that the entropy/information characteristics of these separate bond-effects can be extracted by an appropriate reduction of the output of the molecular information channel, carried out by combining several exits into a single (condensed) one. The molecular channels in both the AO and hybrid orbital representations are examined for both the molecular and representative promolecular input probabilities.

An improved version of NCOREL: A computer program for 3-D nonlinear supersonic potential flow computations

NASA Technical Reports Server (NTRS)

Siclari, Michael J.

1988-01-01

A computer code called NCOREL (for Nonconical Relaxation) has been developed to solve for supersonic full potential flows over complex geometries. The method first solves for the conical at the apex and then marches downstream in a spherical coordinate system. Implicit relaxation techniques are used to numerically solve the full potential equation at each subsequent crossflow plane. Many improvements have been made to the original code including more reliable numerics for computing wing-body flows with multiple embedded shocks, inlet flow through simulation, wake model and entropy corrections. Line relaxation or approximate factorization schemes are optionally available. Improved internal grid generation using analytic conformal mappings, supported by a simple geometric Harris wave drag input that was originally developed for panel methods and internal geometry package are some of the new features.

Transonic flow analysis for rotors. Part 2: Three-dimensional, unsteady, full-potential calculation

NASA Technical Reports Server (NTRS)

Chang, I. C.

1985-01-01

A numerical method is presented for calculating the three-dimensional unsteady, transonic flow past a helicopter rotor blade of arbitrary geometry. The method solves the full-potential equations in a blade-fixed frame of reference by a time-marching implicit scheme. At the far-field, a set of first-order radiation conditions is imposed, thus minimizing the reflection of outgoing wavelets from computational boundaries. Computed results are presented to highlight radial flow effects in three dimensions, to compare surface pressure distributions to quasi-steady predictions, and to predict the flow field on a swept-tip blade. The results agree well with experimental data for both straight- and swept-tip blade geometries.

High order filtering methods for approximating hyperbolic systems of conservation laws

NASA Technical Reports Server (NTRS)

Lafon, F.; Osher, S.

1991-01-01

The essentially nonoscillatory (ENO) schemes, while potentially useful in the computation of discontinuous solutions of hyperbolic conservation-law systems, are computationally costly relative to simple central-difference methods. A filtering technique is presented which employs central differencing of arbitrarily high-order accuracy except where a local test detects the presence of spurious oscillations and calls upon the full ENO apparatus to remove them. A factor-of-three speedup is thus obtained over the full-ENO method for a wide range of problems, with high-order accuracy in regions of smooth flow.

Theory and applications of structured light single pixel imaging

NASA Astrophysics Data System (ADS)

Stokoe, Robert J.; Stockton, Patrick A.; Pezeshki, Ali; Bartels, Randy A.

2018-02-01

Many single-pixel imaging techniques have been developed in recent years. Though the methods of image acquisition vary considerably, the methods share unifying features that make general analysis possible. Furthermore, the methods developed thus far are based on intuitive processes that enable simple and physically-motivated reconstruction algorithms, however, this approach may not leverage the full potential of single-pixel imaging. We present a general theoretical framework of single-pixel imaging based on frame theory, which enables general, mathematically rigorous analysis. We apply our theoretical framework to existing single-pixel imaging techniques, as well as provide a foundation for developing more-advanced methods of image acquisition and reconstruction. The proposed frame theoretic framework for single-pixel imaging results in improved noise robustness, decrease in acquisition time, and can take advantage of special properties of the specimen under study. By building on this framework, new methods of imaging with a single element detector can be developed to realize the full potential associated with single-pixel imaging.

Parallel Newton-Krylov-Schwarz algorithms for the transonic full potential equation

NASA Technical Reports Server (NTRS)

Cai, Xiao-Chuan; Gropp, William D.; Keyes, David E.; Melvin, Robin G.; Young, David P.

1996-01-01

We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The overall algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, is robust and, economical for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report their effect on numerical convergence rate, overall execution time, and parallel efficiency on a distributed-memory parallel computer.

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jun; Jiang, Bin; Guo, Hua, E-mail: hguo@unm.edu

2013-11-28

A rigorous, general, and simple method to fit global and permutation invariant potential energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called permutation invariant polynomial neural network (PIP-NN) method imposes permutation symmetry by using in its input a set of symmetry functions based on PIPs. For systems with more than three atoms, it is shown that the number of symmetry functions in the input vector needs to be larger than the number of internal coordinates in order to include both the primary and secondary invariant polynomials. This PIP-NN method is successfully demonstrated in three atom-triatomic reactive systems, resultingmore » in full-dimensional global PESs with average errors on the order of meV. These PESs are used in full-dimensional quantum dynamical calculations.« less

A joint sparse representation-based method for double-trial evoked potentials estimation.

PubMed

Yu, Nannan; Liu, Haikuan; Wang, Xiaoyan; Lu, Hanbing

2013-12-01

In this paper, we present a novel approach to solving an evoked potentials estimating problem. Generally, the evoked potentials in two consecutive trials obtained by repeated identical stimuli of the nerves are extremely similar. In order to trace evoked potentials, we propose a joint sparse representation-based double-trial evoked potentials estimation method, taking full advantage of this similarity. The estimation process is performed in three stages: first, according to the similarity of evoked potentials and the randomness of a spontaneous electroencephalogram, the two consecutive observations of evoked potentials are considered as superpositions of the common component and the unique components; second, making use of their characteristics, the two sparse dictionaries are constructed; and finally, we apply the joint sparse representation method in order to extract the common component of double-trial observations, instead of the evoked potential in each trial. A series of experiments carried out on simulated and human test responses confirmed the superior performance of our method. © 2013 Elsevier Ltd. Published by Elsevier Ltd. All rights reserved.

Advanced Sulfur-Silicon Full Cell Architecture for Lithium Ion Batteries.

PubMed

Ye, Rachel; Bell, Jeffrey; Patino, Daisy; Ahmed, Kazi; Ozkan, Mihri; Ozkan, Cengiz S

2017-12-08

Lithium-ion batteries are crucial to the future of energy storage. However, the energy density of current lithium-ion batteries is insufficient for future applications. Sulfur cathodes and silicon anodes have garnered a lot of attention in the field due their high capacity potential. Although recent developments in sulfur and silicon electrodes show exciting results in half cell formats, neither electrode can act as a lithium source when put together into a full cell format. Current methods toward incorporating lithium in sulfur-silicon full cells involves prelithiating silicon or using lithium sulfide. These methods however, complicate material processing and creates safety hazards. Herein, we present a novel full cell battery architecture that bypasses the issues associated with current methods. This battery architecture gradually integrates controlled amounts of pure lithium into the system by allowing lithium the access to external circuit. A high specific energy density of 350 Wh/kg after 250 cycles at C/10 was achieved using this method. This work should pave the way for future researches into sulfur-silicon full cells.

Extracting Characteristics of the Study Subjects from Full-Text Articles

PubMed Central

Demner-Fushman, Dina; Mork, James G

2015-01-01

Characteristics of the subjects of biomedical research are important in determining if a publication describing the research is relevant to a search. To facilitate finding relevant publications, MEDLINE citations provide Medical Subject Headings that describe the subjects’ characteristics, such as their species, gender, and age. We seek to improve the recommendation of these headings by the Medical Text Indexer (MTI) that supports manual indexing of MEDLINE. To that end, we explore the potential of the full text of the publications. Using simple recall-oriented rule-based methods we determined that adding sentences extracted from the methods sections and captions to the abstracts prior to MTI processing significantly improved recall and F1 score with only a slight drop in precision. Improvements were also achieved in directly assigning several headings extracted from the full text. These results indicate the need for further development of automated methods capable of leveraging the full text for indexing. PMID:26958181

Impurity-doped Si10 cluster: Understanding the structural and electronic properties from first-principles calculations

NASA Astrophysics Data System (ADS)

Majumder, Chiranjib; Kulshreshtha, S. K.

2004-12-01

Structural and electronic properties of metal-doped silicon clusters ( MSi10 , M=Li , Be, B, C, Na, Mg, Al, and Si) have been investigated via ab initio molecular dynamics simulation under the formalism of the density functional theory. The exchange-correlation energy has been calculated using the generalized gradient approximation method. Several stable isomers of MSi10 clusters have been identified based on different initial configurations and their relative stabilities have been analyzed. From the results it is revealed that the location of the impurity atom depends on the nature of interaction between the impurity atom and the host cluster and the size of the impurty atom. Whereas Be and B atoms form stable isomers, the impurity atom being placed at the center of the bicapped tetragonal antiprism structure of the Si10 cluster, all other elements diffuse outside the cage of Si10 cluster. Further, to understand the stability and the chemical bonding, the LCAO-MO based all electron calculations have been carried out for the lowest energy isomers using the hybrid B3LYP energy functional. Based on the interaction energy of the M atoms with Si10 clusters it is found that p-p interaction dominates over the s-p interaction and smaller size atoms interact more strongly. Based on the binding energy, the relative stability of MSi10 clusters is found to follow the order of CSi10>BSi10>BeSi10>Si11>AlSi10>LiSi10>NaSi10>MgSi10 , leading one to infer that while the substitution of C, B and Be enhances the stability of the Si11 cluster, others have an opposite effect. The extra stability of the BeSi10 clusters is due to its encapsulated close packed structure and large energy gap between the HOMO and LUMO energy levels.

Determination of aerodynamic sensitivity coefficients based on the three-dimensional full potential equation

NASA Technical Reports Server (NTRS)

Elbanna, Hesham M.; Carlson, Leland A.

1992-01-01

The quasi-analytical approach is applied to the three-dimensional full potential equation to compute wing aerodynamic sensitivity coefficients in the transonic regime. Symbolic manipulation is used to reduce the effort associated with obtaining the sensitivity equations, and the large sensitivity system is solved using 'state of the art' routines. Results are compared to those obtained by the direct finite difference approach and both methods are evaluated to determine their computational accuracy and efficiency. The quasi-analytical approach is shown to be accurate and efficient for large aerodynamic systems.

A consistent spatial differencing scheme for the transonic full-potential equation in three dimensions

NASA Technical Reports Server (NTRS)

Thomas, S. D.; Holst, T. L.

1985-01-01

A full-potential steady transonic wing flow solver has been modified so that freestream density and residual are captured in regions of constant velocity. This numerically precise freestream consistency is obtained by slightly altering the differencing scheme without affecting the implicit solution algorithm. The changes chiefly affect the fifteen metrics per grid point, which are computed once and stored. With this new method, the outer boundary condition is captured accurately, and the smoothness of the solution is especially improved near regions of grid discontinuity.

Transonic Flow Computations Using Nonlinear Potential Methods

NASA Technical Reports Server (NTRS)

Holst, Terry L.; Kwak, Dochan (Technical Monitor)

2000-01-01

This presentation describes the state of transonic flow simulation using nonlinear potential methods for external aerodynamic applications. The presentation begins with a review of the various potential equation forms (with emphasis on the full potential equation) and includes a discussion of pertinent mathematical characteristics and all derivation assumptions. Impact of the derivation assumptions on simulation accuracy, especially with respect to shock wave capture, is discussed. Key characteristics of all numerical algorithm types used for solving nonlinear potential equations, including steady, unsteady, space marching, and design methods, are described. Both spatial discretization and iteration scheme characteristics are examined. Numerical results for various aerodynamic applications are included throughout the presentation to highlight key discussion points. The presentation ends with concluding remarks and recommendations for future work. Overall. nonlinear potential solvers are efficient, highly developed and routinely used in the aerodynamic design environment for cruise conditions. Published by Elsevier Science Ltd. All rights reserved.

Simulation of electron-proton coupling with a Monte Carlo method: application to cytochrome c3 using continuum electrostatics.

PubMed Central

Baptista, A M; Martel, P J; Soares, C M

1999-01-01

A new method is presented for simulating the simultaneous binding equilibrium of electrons and protons on protein molecules, which makes it possible to study the full equilibrium thermodynamics of redox and protonation processes, including electron-proton coupling. The simulations using this method reflect directly the pH and electrostatic potential of the environment, thus providing a much closer and realistic connection with experimental parameters than do usual methods. By ignoring the full binding equilibrium, calculations usually overlook the twofold effect that binding fluctuations have on the behavior of redox proteins: first, they affect the energy of the system by creating partially occupied sites; second, they affect its entropy by introducing an additional empty/occupied site disorder (here named occupational entropy). The proposed method is applied to cytochrome c3 of Desulfovibrio vulgaris Hildenborough to study its redox properties and electron-proton coupling (redox-Bohr effect), using a continuum electrostatic method based on the linear Poisson-Boltzmann equation. Unlike previous studies using other methods, the full reduction order of the four hemes at physiological pH is successfully predicted. The sites more strongly involved in the redox-Bohr effect are identified by analysis of their titration curves/surfaces and the shifts of their midpoint redox potentials and pKa values. Site-site couplings are analyzed using statistical correlations, a method much more realistic than the usual analysis based on direct interactions. The site found to be more strongly involved in the redox-Bohr effect is propionate D of heme I, in agreement with previous studies; other likely candidates are His67, the N-terminus, and propionate D of heme IV. Even though the present study is limited to equilibrium conditions, the possible role of binding fluctuations in the concerted transfer of protons and electrons under nonequilibrium conditions is also discussed. The occupational entropy contributions to midpoint redox potentials and pKa values are computed and shown to be significant. PMID:10354425

TranAir: A full-potential, solution-adaptive, rectangular grid code for predicting subsonic, transonic, and supersonic flows about arbitrary configurations. Theory document

NASA Technical Reports Server (NTRS)

Johnson, F. T.; Samant, S. S.; Bieterman, M. B.; Melvin, R. G.; Young, D. P.; Bussoletti, J. E.; Hilmes, C. L.

1992-01-01

A new computer program, called TranAir, for analyzing complex configurations in transonic flow (with subsonic or supersonic freestream) was developed. This program provides accurate and efficient simulations of nonlinear aerodynamic flows about arbitrary geometries with the ease and flexibility of a typical panel method program. The numerical method implemented in TranAir is described. The method solves the full potential equation subject to a set of general boundary conditions and can handle regions with differing total pressure and temperature. The boundary value problem is discretized using the finite element method on a locally refined rectangular grid. The grid is automatically constructed by the code and is superimposed on the boundary described by networks of panels; thus no surface fitted grid generation is required. The nonlinear discrete system arising from the finite element method is solved using a preconditioned Krylov subspace method embedded in an inexact Newton method. The solution is obtained on a sequence of successively refined grids which are either constructed adaptively based on estimated solution errors or are predetermined based on user inputs. Many results obtained by using TranAir to analyze aerodynamic configurations are presented.

Advantages of multigrid methods for certifying the accuracy of PDE modeling

NASA Technical Reports Server (NTRS)

Forester, C. K.

1981-01-01

Numerical techniques for assessing and certifying the accuracy of the modeling of partial differential equations (PDE) to the user's specifications are analyzed. Examples of the certification process with conventional techniques are summarized for the three dimensional steady state full potential and the two dimensional steady Navier-Stokes equations using fixed grid methods (FG). The advantages of the Full Approximation Storage (FAS) scheme of the multigrid technique of A. Brandt compared with the conventional certification process of modeling PDE are illustrated in one dimension with the transformed potential equation. Inferences are drawn for how MG will improve the certification process of the numerical modeling of two and three dimensional PDE systems. Elements of the error assessment process that are common to FG and MG are analyzed.

Improved finite difference schemes for transonic potential calculations

NASA Technical Reports Server (NTRS)

Hafez, M.; Osher, S.; Whitlow, W., Jr.

1984-01-01

Engquist and Osher (1980) have introduced a finite difference scheme for solving the transonic small disturbance equation, taking into account cases in which only compression shocks are admitted. Osher et al. (1983) studied a class of schemes for the full potential equation. It is proved that these schemes satisfy a new discrete 'entropy inequality' which rules out expansion shocks. However, the conducted analysis is restricted to steady two-dimensional flows. The present investigation is concerned with the adoption of a heuristic approach. The full potential equation in conservation form is solved with the aid of a modified artificial density method, based on flux biasing. It is shown that, with the current scheme, expansion shocks are not possible.

Solution of steady and unsteady transonic-vortex flows using Euler and full-potential equations

NASA Technical Reports Server (NTRS)

Kandil, Osama A.; Chuang, Andrew H.; Hu, Hong

1989-01-01

Two methods are presented for inviscid transonic flows: unsteady Euler equations in a rotating frame of reference for transonic-vortex flows and integral solution of full-potential equation with and without embedded Euler domains for transonic airfoil flows. The computational results covered: steady and unsteady conical vortex flows; 3-D steady transonic vortex flow; and transonic airfoil flows. The results are in good agreement with other computational results and experimental data. The rotating frame of reference solution is potentially efficient as compared with the space fixed reference formulation with dynamic gridding. The integral equation solution with embedded Euler domain is computationally efficient and as accurate as the Euler equations.

Optimized nested Markov chain Monte Carlo sampling: theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coe, Joshua D; Shaw, M Sam; Sewell, Thomas D

2009-01-01

Metropolis Monte Carlo sampling of a reference potential is used to build a Markov chain in the isothermal-isobaric ensemble. At the endpoints of the chain, the energy is reevaluated at a different level of approximation (the 'full' energy) and a composite move encompassing all of the intervening steps is accepted on the basis of a modified Metropolis criterion. By manipulating the thermodynamic variables characterizing the reference system we maximize the average acceptance probability of composite moves, lengthening significantly the random walk made between consecutive evaluations of the full energy at a fixed acceptance probability. This provides maximally decorrelated samples ofmore » the full potential, thereby lowering the total number required to build ensemble averages of a given variance. The efficiency of the method is illustrated using model potentials appropriate to molecular fluids at high pressure. Implications for ab initio or density functional theory (DFT) treatment are discussed.« less

Full-Potential Modeling of Blade-Vortex Interactions

DTIC Science & Technology

1997-12-01

modeled by any arbitrary distribution. Stremel (ref. 23) uses a method in which the vortex is modeled with an area-weighted distribution of vorticity. A...Helicopter Rotor. Ph.D. Thesis, StanfordUniv., 1978. 23. Stremel , P. M.: Computational Methods for Non-Planar Vortex Wake Flow Fields. M.S. Thesis

1D-TlInSe2: Band Structure, Dielectric Function and Nanorods

NASA Astrophysics Data System (ADS)

Mamedov, Nazim; Wakita, Kazuki; Akita, Seiji; Nakayama, Yoshikazu

2005-01-01

Linear combination of atomic orbitals (LCAO) analysis of the electronic band states has been completed for one-dimensional (1D) TlInSe2 having rod-like ground state shape of bulky crystal. The total scenario of the occurrence of the band states from the atomic states has been established. According to this scenario, in dipole approximation the optical transitions at band gap (point T of Brillouin zone) are either entirely forbidden or allowed for T2-T10 transitions in e\\perpc configuration provided that either initial or terminate state has T2 symmetry and both are Se-like. As a whole, the obtained results on the electronic spectrum, including dielectric function, are applicable to all obtained 1D-TlInSe2 nanorods which were as thin as 30--50 nm in cross-section, and apparently preserved tetragonal crystal structure of bulky material. The thermal instabilities developing already in bulky samples of 1D-TlInSe2 are considered to be an ultimate source of the nanoparticles emerging in plenty during nanorods preparation. The nanoplates of a chemically similar but 2D material, TlInS2, are demonstrated for comparison to show the absence of nanoparticles in that case. A possibility of nanoparticle preparation using laser excited coherent phonon trains in the nanorods of 1D-TlInSe2 is figured out.

The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques

NASA Astrophysics Data System (ADS)

Izmaylov, Artur F.; Staroverov, Viktor N.; Scuseria, Gustavo E.; Davidson, Ernest R.; Stoltz, Gabriel; Cancès, Eric

2007-02-01

We have recently formulated a new approach, named the effective local potential (ELP) method, for calculating local exchange-correlation potentials for orbital-dependent functionals based on minimizing the variance of the difference between a given nonlocal potential and its desired local counterpart [V. N. Staroverov et al., J. Chem. Phys. 125, 081104 (2006)]. Here we show that under a mildly simplifying assumption of frozen molecular orbitals, the equation defining the ELP has a unique analytic solution which is identical with the expression arising in the localized Hartree-Fock (LHF) and common energy denominator approximations (CEDA) to the optimized effective potential. The ELP procedure differs from the CEDA and LHF in that it yields the target potential as an expansion in auxiliary basis functions. We report extensive calculations of atomic and molecular properties using the frozen-orbital ELP method and its iterative generalization to prove that ELP results agree with the corresponding LHF and CEDA values, as they should. Finally, we make the case for extending the iterative frozen-orbital ELP method to full orbital relaxation.

Assessing the genetic diversity of Cu resistance in mine tailings through high-throughput recovery of full-length copA genes

PubMed Central

Li, Xiaofang; Zhu, Yong-Guan; Shaban, Babak; Bruxner, Timothy J. C.; Bond, Philip L.; Huang, Longbin

2015-01-01

Characterizing the genetic diversity of microbial copper (Cu) resistance at the community level remains challenging, mainly due to the polymorphism of the core functional gene copA. In this study, a local BLASTN method using a copA database built in this study was developed to recover full-length putative copA sequences from an assembled tailings metagenome; these sequences were then screened for potentially functioning CopA using conserved metal-binding motifs, inferred by evolutionary trace analysis of CopA sequences from known Cu resistant microorganisms. In total, 99 putative copA sequences were recovered from the tailings metagenome, out of which 70 were found with high potential to be functioning in Cu resistance. Phylogenetic analysis of selected copA sequences detected in the tailings metagenome showed that topology of the copA phylogeny is largely congruent with that of the 16S-based phylogeny of the tailings microbial community obtained in our previous study, indicating that the development of copA diversity in the tailings might be mainly through vertical descent with few lateral gene transfer events. The method established here can be used to explore copA (and potentially other metal resistance genes) diversity in any metagenome and has the potential to exhaust the full-length gene sequences for downstream analyses. PMID:26286020

A full-potential approach to the relativistic single-site Green's function

DOE PAGES

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; ...

2016-07-07

One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potentialmore » effects in group V elements and noble metals are thoroughly investigated.« less

A combined direct/inverse three-dimensional transonic wing design method for vector computers

NASA Technical Reports Server (NTRS)

Weed, R. A.; Carlson, L. A.; Anderson, W. K.

1984-01-01

A three-dimensional transonic-wing design algorithm for vector computers is developed, and the results of sample computations are presented graphically. The method incorporates the direct/inverse scheme of Carlson (1975), a Cartesian grid system with boundary conditions applied at a mean plane, and a potential-flow solver based on the conservative form of the full potential equation and using the ZEBRA II vectorizable solution algorithm of South et al. (1980). The accuracy and consistency of the method with regard to direct and inverse analysis and trailing-edge closure are verified in the test computations.

A review of spectral methods

NASA Technical Reports Server (NTRS)

Lustman, L.

1984-01-01

An outline for spectral methods for partial differential equations is presented. The basic spectral algorithm is defined, collocation are emphasized and the main advantage of the method, the infinite order of accuracy in problems with smooth solutions are discussed. Examples of theoretical numerical analysis of spectral calculations are presented. An application of spectral methods to transonic flow is presented. The full potential transonic equation is among the best understood among nonlinear equations.

Correspondence between Maternal Determination of Child Fullness and Young Children's Self-Determined Fullness Level: Results from a Standardized Laboratory Protocol

PubMed Central

Thompson, Debbe; Power, Thomas G.; Hughes, Sheryl O.

2015-01-01

Abstract Background: This study examined maternal understanding and acceptance of young children's ability to self-assess fullness using a mixed-methods approach. Methods: Twenty low-income mothers of 5- to 7-year-olds participated in this semistructured laboratory study. After consumption of a buffet dinner meal, mothers were asked to indicate their perception of their child's fullness level, and children were also asked to self-assess their fullness level. Results: Five of the 20 mothers in the study were initially correct in their assessment of their child's level of fullness. Half of the incorrect mothers were willing to change their rating when informed that the child's fullness rating was different than her own. Conclusions: Semistructured interview results provide suggestive evidence that some mothers believe they understand their child's fullness level better than their children. Given that mothers have the potential to override children's ability to self-regulate eating behavior, teaching mothers to understand and appreciate young children's ability to self-regulate eating is an important area for intervention. PMID:25692707

Strengthening Deeper Learning through Virtual Teams in E-Learning: A Synthesis of Determinants and Best Practices

ERIC Educational Resources Information Center

Makani, Joyline; Durier-Copp, Martine; Kiceniuk, Deborah; Blandford, Alieda

2016-01-01

Globally, e-learning is gaining popularity as its potential contributions to economic and social development are recognised. However, its full potential has not been realised, as most e-learning practices merely replicate traditional existing teaching methods and have not fully exploited the interactive and social components of peer learning.…

Some experiences with the viscous-inviscid interaction approach

NASA Technical Reports Server (NTRS)

Vandalsem, W. R.; Steger, J. L.; Rao, K. V.

1987-01-01

Methods for simulating compressible viscous flow using the viscid-inviscid interaction approach are described. The formulations presented range from the more familiar full-potential/boundary-layer interaction schemes to a method for coupling Euler/Navier-Stokes and boundary-layer algorithms. An effort is made to describe the advantages and disadvantages of each formulation. Sample results are presented which illustrate the applicability of the methods.

A mixed method Poisson solver for three-dimensional self-gravitating astrophysical fluid dynamical systems

NASA Technical Reports Server (NTRS)

Duncan, Comer; Jones, Jim

1993-01-01

A key ingredient in the simulation of self-gravitating astrophysical fluid dynamical systems is the gravitational potential and its gradient. This paper focuses on the development of a mixed method multigrid solver of the Poisson equation formulated so that both the potential and the Cartesian components of its gradient are self-consistently and accurately generated. The method achieves this goal by formulating the problem as a system of four equations for the gravitational potential and the three Cartesian components of the gradient and solves them using a distributed relaxation technique combined with conventional full multigrid V-cycles. The method is described, some tests are presented, and the accuracy of the method is assessed. We also describe how the method has been incorporated into our three-dimensional hydrodynamics code and give an example of an application to the collision of two stars. We end with some remarks about the future developments of the method and some of the applications in which it will be used in astrophysics.

Transonic Unsteady Aerodynamics and Aeroelasticity 1987, part 1

NASA Technical Reports Server (NTRS)

Bland, Samuel R. (Compiler)

1989-01-01

Computational fluid dynamics methods have been widely accepted for transonic aeroelastic analysis. Previously, calculations with the TSD methods were used for 2-D airfoils, but now the TSD methods are applied to the aeroelastic analysis of the complete aircraft. The Symposium papers are grouped into five subject areas, two of which are covered in this part: (1) Transonic Small Disturbance (TSD) theory for complete aircraft configurations; and (2) Full potential and Euler equation methods.

Research on design method of the full form ship with minimum thrust deduction factor

NASA Astrophysics Data System (ADS)

Zhang, Bao-ji; Miao, Ai-qin; Zhang, Zhu-xin

2015-04-01

In the preliminary design stage of the full form ships, in order to obtain a hull form with low resistance and maximum propulsion efficiency, an optimization design program for a full form ship with the minimum thrust deduction factor has been developed, which combined the potential flow theory and boundary layer theory with the optimization technique. In the optimization process, the Sequential Unconstrained Minimization Technique (SUMT) interior point method of Nonlinear Programming (NLP) was proposed with the minimum thrust deduction factor as the objective function. An appropriate displacement is a basic constraint condition, and the boundary layer separation is an additional one. The parameters of the hull form modification function are used as design variables. At last, the numerical optimization example for lines of after-body of 50000 DWT product oil tanker was provided, which indicated that the propulsion efficiency was improved distinctly by this optimal design method.

Rapid screening and identification of improvised explosive and hazardous precursor materials by Raman spectroscopy

NASA Astrophysics Data System (ADS)

Stokes, Robert J.; Smith, W. Ewen; Foulger, Brian; Lewis, Colin

2008-10-01

A low cost technique is reported for the rapid screening of containers for materials that potentially could be used for terrorist activities. For peroxide based samples it is demonstrated that full characterisation can be achieved in a continuous curve fitting monitoring mode acquiring up to 10 spectra per second. This clearly demonstrates the potential for a Raman based method to be incorporated into a check-point whilst retaining fast throughput. A number of precursor compounds to nerve agents and peroxide and nitrate based improvised explosive materials have been studied. The potential strengths and weaknesses of using Raman for multiple target identification are discussed with regard to the common vibrations associated with each group of agents. Within this context we also introduce the use of fast Raman line mapping into the trace analysis of multiple component targets. The method presented is suited to volatile or light sensitive samples (such as derived peroxides) and can be employed on a variety of surfaces. As speed and throughput are traded against spectral bandwidth categorising threat compounds into groups based on common functionalities allows the full potential for multiplexed targeting to be realised.

Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole

NASA Astrophysics Data System (ADS)

Li, Shaohong L.; Truhlar, Donald G.

2017-02-01

Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley along the breaking S-CH3 bond with the full ranges of the torsion angles. The parameters in the PESs and couplings are fitted to the results of smooth diabatic electronic structure calculations including dynamic electron correlation by the extended multi-configurational quasi-degenerate perturbation theory method for the adiabatic state energies followed by diabatization by the fourfold way. The fit is accomplished by the anchor points reactive potential method with two reactive coordinates and 40 nonreactive degrees of freedom, where the anchor-point force fields are obtained with a locally modified version of the QuickFF package. The PESs and couplings are suitable for study of the topography of the trilayer potential energy landscape and for electronically nonadiabatic molecular dynamics simulations of the photodissociation of the S-CH3 bond.

Ethical considerations in adherence research.

PubMed

Patel, Nupur U; Moore, Blake A; Craver, Rebekah F; Feldman, Steven R

2016-01-01

Poor adherence to treatment is a common cause of medical treatment failure. Studying adherence is complicated by the potential for the study environment to impact adherence behavior. Studies performed without informing patients about adherence monitoring must balance the risks of deception against the potential benefits of the knowledge to be gained. Ethically monitoring a patient's adherence to a treatment plan without full disclosure of the monitoring plan requires protecting the patient's rights and upholding the fiduciary obligations of the investigator. Adherence monitoring can utilize different levels of deception varying from stealth monitoring, debriefing after the study while informing the subject that some information had been withheld in regard to the use of adherence monitoring (withholding), informed consent that discloses some form of adherence monitoring is being used and will be disclosed at the end of the study (authorized deception), and full disclosure. Different approaches offer different benefits and potential pitfalls. The approach used must balance the risk of nondisclosure against the potential for confounding the adherence monitoring data and the potential benefits that adherence monitoring data will have for the research subjects and/or other populations. This commentary aims to define various methods of adherence monitoring and to provide a discussion of the ethical considerations that accompany the use of each method and adherence monitoring in general as it is used in clinical research.

The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Feng; Ren, Yinghui; Bian, Wensheng, E-mail: bian@iccas.ac.cn

The accurate time-independent quantum dynamics calculations on the ground-state tunneling splitting of malonaldehyde in full dimensionality are reported for the first time. This is achieved with an efficient method developed by us. In our method, the basis functions are customized for the hydrogen transfer process which has the effect of greatly reducing the size of the final Hamiltonian matrix, and the Lanczos method and parallel strategy are used to further overcome the memory and central processing unit time bottlenecks. The obtained ground-state tunneling splitting of 24.5 cm{sup −1} is in excellent agreement with the benchmark value of 23.8 cm{sup −1}more » computed with the full-dimensional, multi-configurational time-dependent Hartree approach on the same potential energy surface, and we estimate that our reported value has an uncertainty of less than 0.5 cm{sup −1}. Moreover, the role of various vibrational modes strongly coupled to the hydrogen transfer process is revealed.« less

Vectorized schemes for conical potential flow using the artificial density method

NASA Technical Reports Server (NTRS)

Bradley, P. F.; Dwoyer, D. L.; South, J. C., Jr.; Keen, J. M.

1984-01-01

A method is developed to determine solutions to the full-potential equation for steady supersonic conical flow using the artificial density method. Various update schemes used generally for transonic potential solutions are investigated. The schemes are compared for speed and robustness. All versions of the computer code have been vectorized and are currently running on the CYBER-203 computer. The update schemes are vectorized, where possible, either fully (explicit schemes) or partially (implicit schemes). Since each version of the code differs only by the update scheme and elements other than the update scheme are completely vectorizable, comparisons of computational effort and convergence rate among schemes are a measure of the specific scheme's performance. Results are presented for circular and elliptical cones at angle of attack for subcritical and supercritical crossflows.

Computational investigations of the band structure, and thermodynamic and optical features of thorium-based oxide ThGeO4 using the full-potential linearized augmented plane-wave plus local orbital approach

NASA Astrophysics Data System (ADS)

Chiker, F.; Khachai, H.; Mathieu, C.; Bin-Omran, S.; Kada, Belkacem; Sun, Xiao-Wei; Sandeep; Rai, D. P.; Khenata, R.

2018-05-01

In this study, first-principles investigations were performed using the full-potential linearized augmented plane-wave method of the structural and optoelectronic properties of thorium germinate (ThGeO4), a high-K dielectric material. Under ambient conditions, the structural properties calculated for ThGeO4 in the zircon phase were in excellent agreement with the available experimental data. Furthermore, using the modified Becke -Johnson correction method, the calculated band gaps and optical constants accurately described this compound. Finally, the thermal properties were predicted over a temperature range of 0-700 K and pressures up to 11 GPa using the quasi-harmonic Debye model, where the variations in the heat capacity, primitive cell volume, and thermal expansion coefficients were determined successfully.

Quasi-experimental study designs series-paper 13: realizing the full potential of quasi-experiments for health research.

PubMed

Rockers, Peter C; Tugwell, Peter; Røttingen, John-Arne; Bärnighausen, Till

2017-09-01

Although the number of quasi-experiments conducted by health researchers has increased in recent years, there clearly remains unrealized potential for using these methods for causal evaluation of health policies and programs globally. This article proposes five prescriptions for capturing the full value of quasi-experiments for health research. First, new funding opportunities targeting proposals that use quasi-experimental methods should be made available to a broad pool of health researchers. Second, administrative data from health programs, often amenable to quasi-experimental analysis, should be made more accessible to researchers. Third, training in quasi-experimental methods should be integrated into existing health science graduate programs to increase global capacity to use these methods. Fourth, clear guidelines for primary research and synthesis of evidence from quasi-experiments should be developed. Fifth, strategic investments should be made to continue to develop new innovations in quasi-experimental methodologies. Tremendous opportunities exist to expand the use of quasi-experimental methods to increase our understanding of which health programs and policies work and which do not. Health researchers should continue to expand their commitment to rigorous causal evaluation with quasi-experimental methods, and international institutions should increase their support for these efforts. Copyright © 2017 Elsevier Inc. All rights reserved.

Time-domain full waveform inversion using instantaneous phase information with damping

NASA Astrophysics Data System (ADS)

Luo, Jingrui; Wu, Ru-Shan; Gao, Fuchun

2018-06-01

In time domain, the instantaneous phase can be obtained from the complex seismic trace using Hilbert transform. The instantaneous phase information has great potential in overcoming the local minima problem and improving the result of full waveform inversion. However, the phase wrapping problem, which comes from numerical calculation, prevents its application. In order to avoid the phase wrapping problem, we choose to use the exponential phase combined with the damping method, which gives instantaneous phase-based multi-stage inversion. We construct the objective functions based on the exponential instantaneous phase, and also derive the corresponding gradient operators. Conventional full waveform inversion and the instantaneous phase-based inversion are compared with numerical examples, which indicates that in the case without low frequency information in seismic data, our method is an effective and efficient approach for initial model construction for full waveform inversion.

Cauliflower ear - a minimally invasive treatment method in a wrestling athlete: a case report.

PubMed

Haik, Josef; Givol, Or; Kornhaber, Rachel; Cleary, Michelle; Ofir, Hagit; Harats, Moti

2018-01-01

Acute auricular hematoma can be caused by direct blunt trauma or other injury to the external ear. It is typically seen in those who practice full contact sports such as boxing, wrestling, and rugby. "Cauliflower ear" deformity, fibrocartilage formation during scarring, is a common complication of auricular hematomas. Therefore, acute drainage of the hematoma and postprocedural techniques for preventing recurrence are necessary for preventing the deformity. There are many techniques although no superior method of treatment has been found. In this case report, we describe a novel method using needle aspiration followed by the application of a magnet and an adapted disc to the affected area of the auricular. This minimally invasive, simple, and accessible method could potentially facilitate the treatment of cauliflower ear among full contact sports athletes.

A Riemannian geometric mapping technique for identifying incompressible equivalents to subsonic potential flows

NASA Astrophysics Data System (ADS)

German, Brian Joseph

This research develops a technique for the solution of incompressible equivalents to planar steady subsonic potential flows. Riemannian geometric formalism is used to develop a gauge transformation of the length measure followed by a curvilinear coordinate transformation to map the given subsonic flow into a canonical Laplacian flow with the same boundary conditions. The effect of the transformation is to distort both the immersed profile shape and the domain interior nonuniformly as a function of local flow properties. The method represents the full nonlinear generalization of the classical methods of Prandtl-Glauert and Karman-Tsien. Unlike the classical methods which are "corrections," this method gives exact results in the sense that the inverse mapping produces the subsonic full potential solution over the original airfoil, up to numerical accuracy. The motivation for this research was provided by an observed analogy between linear potential flow and the special theory of relativity that emerges from the invariance of the d'Alembert wave equation under Lorentz transformations. This analogy is well known in an operational sense, being leveraged widely in linear unsteady aerodynamics and acoustics, stemming largely from the work of Kussner. Whereas elements of the special theory can be invoked for compressibility effects that are linear and global in nature, the question posed in this work was whether other mathematical techniques from the realm of relativity theory could be used to similar advantage for effects that are nonlinear and local. This line of thought led to a transformation leveraging Riemannian geometric methods common to the general theory of relativity. A gauge transformation is used to geometrize compressibility through the metric tensor of the underlying space to produce an equivalent incompressible flow that lives not on a plane but on a curved surface. In this sense, forces owing to compressibility can be ascribed to the geometry of space in much the same way that general relativity ascribes gravitational forces to the curvature of space-time. Although the analogy with general relativity is fruitful, it is important not to overstate the similarities between compressibility and the physics of gravity, as the interest for this thesis is primarily in the mathematical framework and not physical phenomenology or epistemology. The thesis presents the philosophy and theory for the transformation method followed by a numerical method for practical solutions of equivalent incompressible flows over arbitrary closed profiles. The numerical method employs an iterative approach involving the solution of the equivalent incompressible flow with a panel method, the calculation of the metric tensor for the gauge transformation, and the solution of the curvilinear coordinate mapping to the canonical flow with a finite difference approach for the elliptic boundary value problem. This method is demonstrated for non-circulatory flow over a circular cylinder and both symmetric and lifting flows over a NACA 0012 profile. Results are validated with accepted subcritical full potential test cases available in the literature. For chord-preserving mapping boundary conditions, the results indicate that the equivalent incompressible profiles thicken with Mach number and develop a leading edge droop with increased angle of attack. Two promising areas of potential applicability of the method have been identified. The first is in airfoil inverse design methods leveraging incompressible flow knowledge including heuristics and empirical data for the potential field effects on viscous phenomena such as boundary layer transition and separation. The second is in aerodynamic testing using distorted similarity-scaled models.

Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.

PubMed

Li, Jun; Xie, Changjian; Guo, Hua

2017-08-30

A full dimensional accurate potential energy surface (PES) for the C( 3 P) and H 2 O reaction is developed based on ∼34 000 data points calculated at the level of the explicitly correlated unrestricted coupled cluster method with single, double, and perturbative triple excitations with the augmented correlation-consistent polarized triple zeta basis set (CCSD(T)-F12a/AVTZ). The PES is invariant with respect to the permutation of the two hydrogen atoms and the total root mean square error (RMSE) of the fit is only 0.31 kcal mol -1 . The PES features two barriers in the entrance channel and several potential minima, as well as multiple product channels. The rate coefficients of this reaction calculated using a transition-state theory and quasi-classical trajectory (QCT) method are small near room temperature, consistent with experiments. The reaction dynamics is also investigated with QCT on the new PES, which found that the reactivity is constrained by the entrance barriers and the final product branching is not statistical.

GRUMFOIL: A computer code for the viscous transonic flow over airfoils

NASA Technical Reports Server (NTRS)

Mead, H. R.; Melnik, R. E.

1985-01-01

A user's manual which describes the operation of the computer program, GRUMFOIL is presented. The program computes the viscous transonic flow over two dimensional airfoils using a boundary layer type viscid-inviscid interaction approach. The inviscid solution is obtained by a multigrid method for the full potential equation. The boundary layer solution is based on integral entrainment methods.

Single-cell full-length total RNA sequencing uncovers dynamics of recursive splicing and enhancer RNAs.

PubMed

Hayashi, Tetsutaro; Ozaki, Haruka; Sasagawa, Yohei; Umeda, Mana; Danno, Hiroki; Nikaido, Itoshi

2018-02-12

Total RNA sequencing has been used to reveal poly(A) and non-poly(A) RNA expression, RNA processing and enhancer activity. To date, no method for full-length total RNA sequencing of single cells has been developed despite the potential of this technology for single-cell biology. Here we describe random displacement amplification sequencing (RamDA-seq), the first full-length total RNA-sequencing method for single cells. Compared with other methods, RamDA-seq shows high sensitivity to non-poly(A) RNA and near-complete full-length transcript coverage. Using RamDA-seq with differentiation time course samples of mouse embryonic stem cells, we reveal hundreds of dynamically regulated non-poly(A) transcripts, including histone transcripts and long noncoding RNA Neat1. Moreover, RamDA-seq profiles recursive splicing in >300-kb introns. RamDA-seq also detects enhancer RNAs and their cell type-specific activity in single cells. Taken together, we demonstrate that RamDA-seq could help investigate the dynamics of gene expression, RNA-processing events and transcriptional regulation in single cells.

Chaos in pseudo-Newtonian black holes with halos

NASA Astrophysics Data System (ADS)

Guéron, E.; Letelier, P. S.

2001-03-01

Newtonian as well as special relativistic dynamics are used to study the stability of orbits of a test particle moving around a black hole with a dipolar halo. The black hole is modeled by either the usual monopole potential or the Paczyńki-Wiita pseudo-Newtonian potential. The full general relativistic similar case is also considered. The Poincaré section method and the Lyapunov characteristic exponents show that the orbits for the pseudo-Newtonian potential models are more unstable than the corresponding general relativistic geodesics.

Ab initio calculation of transport properties between PbSe quantum dots facets with iodide ligands

NASA Astrophysics Data System (ADS)

Wang, B.; Patterson, R.; Chen, W.; Zhang, Z.; Yang, J.; Huang, S.; Shrestha, S.; Conibeer, G.

2018-01-01

The transport properties between Lead Selenide (PbSe) quantum dots decorated with iodide ligands has been studied using density functional theory (DFT). Quantum conductance at each selected energy levels has been calculated along with total density of states and projected density of states. The DFT calculation is carried on using a grid-based planar augmented wave (GPAW) code incorporated with the linear combination of atomic orbital (LCAO) mode and Perdew Burke Ernzerhof (PBE) exchange-correlation functional. Three iodide ligand attached low index facets including (001), (011), (111) are investigated in this work. P-orbital of iodide ligand majorly contributes to density of state (DOS) at near top valence band resulting a significant quantum conductance, whereas DOS of Pb p-orbital shows minor influence. Various values of quantum conductance observed along different planes are possibly reasoned from a combined effect electrical field over topmost surface and total distance between adjacent facets. Ligands attached to (001) and (011) planes possess similar bond length whereas it is significantly shortened in (111) plane, whereas transport between (011) has an overall low value due to newly formed electric field. On the other hand, (111) plane with a net surface dipole perpendicular to surface layers leading to stronger electron coupling suggests an apparent increase of transport probability. Apart from previously mentioned, the maximum transport energy levels located several eVs (1 2 eVs) from the edge of valence band top.

Parallelization of the FLAPW method and comparison with the PPW method

NASA Astrophysics Data System (ADS)

Canning, Andrew; Mannstadt, Wolfgang; Freeman, Arthur

2000-03-01

The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining electronic and magnetic properties of crystals and surfaces. In the past the FLAPW method has been limited to systems of about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell running on up to 512 processors on a Cray T3E parallel supercomputer. Some results will also be presented on a comparison of the plane-wave pseudopotential method and the FLAPW method on large systems.

A Comparison of Full and Empirical Bayes Techniques for Inferring Sea Level Changes from Tide Gauge Records

NASA Astrophysics Data System (ADS)

Piecuch, C. G.; Huybers, P. J.; Tingley, M.

2016-12-01

Sea level observations from coastal tide gauges are some of the longest instrumental records of the ocean. However, these data can be noisy, biased, and gappy, featuring missing values, and reflecting land motion and local effects. Coping with these issues in a formal manner is a challenging task. Some studies use Bayesian approaches to estimate sea level from tide gauge records, making inference probabilistically. Such methods are typically empirically Bayesian in nature: model parameters are treated as known and assigned point values. But, in reality, parameters are not perfectly known. Empirical Bayes methods thus neglect a potentially important source of uncertainty, and so may overestimate the precision (i.e., underestimate the uncertainty) of sea level estimates. We consider whether empirical Bayes methods underestimate uncertainty in sea level from tide gauge data, comparing to a full Bayes method that treats parameters as unknowns to be solved for along with the sea level field. We develop a hierarchical algorithm that we apply to tide gauge data on the North American northeast coast over 1893-2015. The algorithm is run in full Bayes mode, solving for the sea level process and parameters, and in empirical mode, solving only for the process using fixed parameter values. Error bars on sea level from the empirical method are smaller than from the full Bayes method, and the relative discrepancies increase with time; the 95% credible interval on sea level values from the empirical Bayes method in 1910 and 2010 is 23% and 56% narrower, respectively, than from the full Bayes approach. To evaluate the representativeness of the credible intervals, empirical Bayes and full Bayes methods are applied to corrupted data of a known surrogate field. Using rank histograms to evaluate the solutions, we find that the full Bayes method produces generally reliable error bars, whereas the empirical Bayes method gives too-narrow error bars, such that the 90% credible interval only encompasses 70% of true process values. Results demonstrate that parameter uncertainty is an important source of process uncertainty, and advocate for the fully Bayesian treatment of tide gauge records in ocean circulation and climate studies.

3D inversion of full gravity gradient tensor data in spherical coordinate system using local north-oriented frame

NASA Astrophysics Data System (ADS)

Zhang, Yi; Wu, Yulong; Yan, Jianguo; Wang, Haoran; Rodriguez, J. Alexis P.; Qiu, Yue

2018-04-01

In this paper, we propose an inverse method for full gravity gradient tensor data in the spherical coordinate system. As opposed to the traditional gravity inversion in the Cartesian coordinate system, our proposed method takes the curvature of the Earth, the Moon, or other planets into account, using tesseroid bodies to produce gravity gradient effects in forward modeling. We used both synthetic and observed datasets to test the stability and validity of the proposed method. Our results using synthetic gravity data show that our new method predicts the depth of the density anomalous body efficiently and accurately. Using observed gravity data for the Mare Smythii area on the moon, the density distribution of the crust in this area reveals its geological structure. These results validate the proposed method and potential application for large area data inversion of planetary geological structures.[Figure not available: see fulltext.

Parallelization of the FLAPW method

NASA Astrophysics Data System (ADS)

Canning, A.; Mannstadt, W.; Freeman, A. J.

2000-08-01

The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining structural, electronic and magnetic properties of crystals and surfaces. Until the present work, the FLAPW method has been limited to systems of less than about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work, we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell, running on up to 512 processors on a CRAY T3E parallel supercomputer.

Full multi grid method for electric field computation in point-to-plane streamer discharge in air at atmospheric pressure

NASA Astrophysics Data System (ADS)

Kacem, S.; Eichwald, O.; Ducasse, O.; Renon, N.; Yousfi, M.; Charrada, K.

2012-01-01

Streamers dynamics are characterized by the fast propagation of ionized shock waves at the nanosecond scale under very sharp space charge variations. The streamer dynamics modelling needs the solution of charged particle transport equations coupled to the elliptic Poisson's equation. The latter has to be solved at each time step of the streamers evolution in order to follow the propagation of the resulting space charge electric field. In the present paper, a full multi grid (FMG) and a multi grid (MG) methods have been adapted to solve Poisson's equation for streamer discharge simulations between asymmetric electrodes. The validity of the FMG method for the computation of the potential field is first shown by performing direct comparisons with analytic solution of the Laplacian potential in the case of a point-to-plane geometry. The efficiency of the method is also compared with the classical successive over relaxation method (SOR) and MUltifrontal massively parallel solver (MUMPS). MG method is then applied in the case of the simulation of positive streamer propagation and its efficiency is evaluated from comparisons to SOR and MUMPS methods in the chosen point-to-plane configuration. Very good agreements are obtained between the three methods for all electro-hydrodynamics characteristics of the streamer during its propagation in the inter-electrode gap. However in the case of MG method, the computational time to solve the Poisson's equation is at least 2 times faster in our simulation conditions.

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharada, Shaama Mallikarjun; Bell, Alexis T., E-mail: mhg@bastille.cchem.berkeley.edu, E-mail: bell@cchem.berkeley.edu; Head-Gordon, Martin, E-mail: mhg@bastille.cchem.berkeley.edu, E-mail: bell@cchem.berkeley.edu

2014-04-28

The cost of calculating nuclear hessians, either analytically or by finite difference methods, during the course of quantum chemical analyses can be prohibitive for systems containing hundreds of atoms. In many applications, though, only a few eigenvalues and eigenvectors, and not the full hessian, are required. For instance, the lowest one or two eigenvalues of the full hessian are sufficient to characterize a stationary point as a minimum or a transition state (TS), respectively. We describe here a method that can eliminate the need for hessian calculations for both the characterization of stationary points as well as searches for saddlemore » points. A finite differences implementation of the Davidson method that uses only first derivatives of the energy to calculate the lowest eigenvalues and eigenvectors of the hessian is discussed. This method can be implemented in conjunction with geometry optimization methods such as partitioned-rational function optimization (P-RFO) to characterize stationary points on the potential energy surface. With equal ease, it can be combined with interpolation methods that determine TS guess structures, such as the freezing string method, to generate approximate hessian matrices in lieu of full hessians as input to P-RFO for TS optimization. This approach is shown to achieve significant cost savings relative to exact hessian calculation when applied to both stationary point characterization as well as TS optimization. The basic reason is that the present approach scales one power of system size lower since the rate of convergence is approximately independent of the size of the system. Therefore, the finite-difference Davidson method is a viable alternative to full hessian calculation for stationary point characterization and TS search particularly when analytical hessians are not available or require substantial computational effort.« less

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

NASA Astrophysics Data System (ADS)

Jia, Weile; Lin, Lin

2017-10-01

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory.

PubMed

Jia, Weile; Lin, Lin

2017-10-14

Fermi operator expansion (FOE) methods are powerful alternatives to diagonalization type methods for solving Kohn-Sham density functional theory (KSDFT). One example is the pole expansion and selected inversion (PEXSI) method, which approximates the Fermi operator by rational matrix functions and reduces the computational complexity to at most quadratic scaling for solving KSDFT. Unlike diagonalization type methods, the chemical potential often cannot be directly read off from the result of a single step of evaluation of the Fermi operator. Hence multiple evaluations are needed to be sequentially performed to compute the chemical potential to ensure the correct number of electrons within a given tolerance. This hinders the performance of FOE methods in practice. In this paper, we develop an efficient and robust strategy to determine the chemical potential in the context of the PEXSI method. The main idea of the new method is not to find the exact chemical potential at each self-consistent-field (SCF) iteration but to dynamically and rigorously update the upper and lower bounds for the true chemical potential, so that the chemical potential reaches its convergence along the SCF iteration. Instead of evaluating the Fermi operator for multiple times sequentially, our method uses a two-level strategy that evaluates the Fermi operators in parallel. In the regime of full parallelization, the wall clock time of each SCF iteration is always close to the time for one single evaluation of the Fermi operator, even when the initial guess is far away from the converged solution. We demonstrate the effectiveness of the new method using examples with metallic and insulating characters, as well as results from ab initio molecular dynamics.

Application of a transonic potential flow code to the static aeroelastic analysis of three-dimensional wings

NASA Technical Reports Server (NTRS)

Whitlow, W., Jr.; Bennett, R. M.

1982-01-01

Since the aerodynamic theory is nonlinear, the method requires the coupling of two iterative processes - an aerodynamic analysis and a structural analysis. A full potential analysis code, FLO22, is combined with a linear structural analysis to yield aerodynamic load distributions on and deflections of elastic wings. This method was used to analyze an aeroelastically-scaled wind tunnel model of a proposed executive-jet transport wing and an aeroelastic research wing. The results are compared with the corresponding rigid-wing analyses, and some effects of elasticity on the aerodynamic loading are noted.

[Cybernetics and biology].

PubMed

Vasil'ev, G F

2013-01-01

Owing to methodical disadvantages, the theory of control still lacks the potential for the analysis of biological systems. To get the full benefit of the method in addition to the algorithmic model of control (as of today the only used model in the theory of control) a parametric model of control is offered to employ. The reasoning for it is explained. The approach suggested provides the possibility to use all potential of the modern theory of control for the analysis of biological systems. The cybernetic approach is shown taking a system of the rise of glucose concentration in blood as an example.

Cauliflower ear – a minimally invasive treatment method in a wrestling athlete: a case report

PubMed Central

Haik, Josef; Givol, Or; Kornhaber, Rachel; Cleary, Michelle; Ofir, Hagit; Harats, Moti

2018-01-01

Acute auricular hematoma can be caused by direct blunt trauma or other injury to the external ear. It is typically seen in those who practice full contact sports such as boxing, wrestling, and rugby. “Cauliflower ear” deformity, fibrocartilage formation during scarring, is a common complication of auricular hematomas. Therefore, acute drainage of the hematoma and postprocedural techniques for preventing recurrence are necessary for preventing the deformity. There are many techniques although no superior method of treatment has been found. In this case report, we describe a novel method using needle aspiration followed by the application of a magnet and an adapted disc to the affected area of the auricular. This minimally invasive, simple, and accessible method could potentially facilitate the treatment of cauliflower ear among full contact sports athletes. PMID:29403318

A full-dimensional ab initio potential energy surface and rovibrational energies of the Ar–HF complex

NASA Astrophysics Data System (ADS)

Huang, Jing; Zhou, Yanzi; Xie, Daiqian

2018-04-01

We report a new full-dimensional ab initio potential energy surface for the Ar-HF van der Waals complex at the level of coupled-cluster singles and doubles with noniterative inclusion of connected triples levels [CCSD(T)] using augmented correlation-consistent quintuple-zeta basis set (aV5Z) plus bond functions. Full counterpoise correction was employed to correct the basis-set superposition error. The hypersurface was fitted using artificial neural network method with a root mean square error of 0.1085 cm-1 for more than 8000 ab initio points. The complex was found to prefer a linear Ar-H-F equilibrium structure. The three-dimensional discrete variable representation method and the Lanczos propagation algorithm were then employed to calculate the rovibrational states without separating inter- and intra- molecular nuclear motions. The calculated vibrational energies of Ar-HF differ from the experiment values within about 1 cm-1 on the first four HF vibrational states, and the predicted pure rotational energies on (0000) and (1000) vibrational states are deviated from the observed value by about 1%, which shows the accuracy of our new PES.

Full-Potential Calculation of Structural, Electronic, and Thermodynamic Properties of Fluoroperovskite { CsMF}3 (M = Be and Mg)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, A.; Baki, N.; Haddou, A.; Khalfa, M.; Abbar, B.; Omran, S. Bin; Uğur, G.; Uğur, Ş.; Khenata, R.

2012-12-01

The structural and electronic properties of the cubic fluoroperoveskite { CsBeF}3 and { CsMgF}3 have been investigated using the full-potential-linearized augmented plane wave method within the density functional theory. The exchange-correlation potential was treated with the local density approximation and the generalized gradient approximation. The calculations of the electronic band structures show that { CsBeF}_{3 } has an indirect bandgap, whereas { CsMgF}3 has a direct bandgap. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the effect of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and the heat capacity for { CsBeF}3 and { CsMgF}3 compounds are investigated for the first time.

Quadratic String Method for Locating Instantons in Tunneling Splitting Calculations.

PubMed

Cvitaš, Marko T

2018-03-13

The ring-polymer instanton (RPI) method is an efficient technique for calculating approximate tunneling splittings in high-dimensional molecular systems. In the RPI method, tunneling splitting is evaluated from the properties of the minimum action path (MAP) connecting the symmetric wells, whereby the extensive sampling of the full potential energy surface of the exact quantum-dynamics methods is avoided. Nevertheless, the search for the MAP is usually the most time-consuming step in the standard numerical procedures. Recently, nudged elastic band (NEB) and string methods, originaly developed for locating minimum energy paths (MEPs), were adapted for the purpose of MAP finding with great efficiency gains [ J. Chem. Theory Comput. 2016 , 12 , 787 ]. In this work, we develop a new quadratic string method for locating instantons. The Euclidean action is minimized by propagating the initial guess (a path connecting two wells) over the quadratic potential energy surface approximated by means of updated Hessians. This allows the algorithm to take many minimization steps between the potential/gradient calls with further reductions in the computational effort, exploiting the smoothness of potential energy surface. The approach is general, as it uses Cartesian coordinates, and widely applicable, with computational effort of finding the instanton usually lower than that of determining the MEP. It can be combined with expensive potential energy surfaces or on-the-fly electronic-structure methods to explore a wide variety of molecular systems.

Apparatus and method for characterizing ultrafast polarization varying optical pulses

DOEpatents

Smirl, Arthur; Trebino, Rick P.

1999-08-10

Practical techniques are described for characterizing ultrafast potentially ultraweak, ultrashort optical pulses. The techniques are particularly suited to the measurement of signals from nonlinear optical materials characterization experiments, whose signals are generally too weak for full characterization using conventional techniques.

Viscous wing theory development. Volume 2: GRUMWING computer program user's manual

NASA Technical Reports Server (NTRS)

Chow, R. R.; Ogilvie, P. L.

1986-01-01

This report is a user's manual which describes the operation of the computer program, GRUMWING. The program computes the viscous transonic flow over three-dimensional wings using a boundary layer type viscid-inviscid interaction approach. The inviscid solution is obtained by an approximate factorization (AFZ)method for the full potential equation. The boundary layer solution is based on integral entrainment methods.

Classification of hyperspectral imagery with neural networks: comparison to conventional tools

NASA Astrophysics Data System (ADS)

Merényi, Erzsébet; Farrand, William H.; Taranik, James V.; Minor, Timothy B.

2014-12-01

Efficient exploitation of hyperspectral imagery is of great importance in remote sensing. Artificial intelligence approaches have been receiving favorable reviews for classification of hyperspectral data because the complexity of such data challenges the limitations of many conventional methods. Artificial neural networks (ANNs) were shown to outperform traditional classifiers in many situations. However, studies that use the full spectral dimensionality of hyperspectral images to classify a large number of surface covers are scarce if non-existent. We advocate the need for methods that can handle the full dimensionality and a large number of classes to retain the discovery potential and the ability to discriminate classes with subtle spectral differences. We demonstrate that such a method exists in the family of ANNs. We compare the maximum likelihood, Mahalonobis distance, minimum distance, spectral angle mapper, and a hybrid ANN classifier for real hyperspectral AVIRIS data, using the full spectral resolution to map 23 cover types and using a small training set. Rigorous evaluation of the classification accuracies shows that the ANN outperforms the other methods and achieves ≈90% accuracy on test data.

Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension.

PubMed

Greene, Samuel M; Shan, Xiao; Clary, David C

2016-06-28

Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives are obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.

A dual potential formulation of the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Gegg, S. G.; Pletcher, R. H.; Steger, J. L.

1989-01-01

A dual potential formulation for numerically solving the Navier-Stokes equations is developed and presented. The velocity field is decomposed using a scalar and vector potential. Vorticity and dilatation are used as the dependent variables in the momentum equations. Test cases in two dimensions verify the capability to solve flows using approximations from potential flow to full Navier-Stokes simulations. A three-dimensional incompressible flow formulation is also described. An interesting feature of this approach to solving the Navier-Stokes equations is the decomposition of the velocity field into a rotational part (vector potential) and an irrotational part (scalar potential). The Helmholtz decomposition theorem allows this splitting of the velocity field. This approach has had only limited use since it increases the number of dependent variables in the solution. However, it has often been used for incompressible flows where the solution scheme is known to be fast and accurate. This research extends the usage of this method to fully compressible Navier-Stokes simulations by using the dilatation variable along with vorticity. A time-accurate, iterative algorithm is used for the uncoupled solution of the governing equations. Several levels of flow approximation are available within the framework of this method. Potential flow, Euler and full Navier-Stokes solutions are possible using the dual potential formulation. Solution efficiency can be enhanced in a straightforward way. For some flows, the vorticity and/or dilatation may be negligible in certain regions (e.g., far from a viscous boundary in an external flow). It is possible to drop the calculation of these variables then and optimize the solution speed. Also, efficient Poisson solvers are available for the potentials. The relative merits of non-primitive variables versus primitive variables for solution of the Navier-Stokes equations are also discussed.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

NASA Astrophysics Data System (ADS)

Wang, Yimin; Braams, Bastiaan J.; Bowman, Joel M.; Carter, Stuart; Tew, David P.

2008-06-01

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcal/mol, in excellent agreement with the reported ab initio value. Model one-dimensional and ``exact'' full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased ``fixed-node'' diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm-1 in Cartesian coordinates and 22.6 cm-1 in normal coordinates, with an uncertainty of 2-3 cm-1. This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm-1. The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm-1. These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm-1, and agree well with the experimental values of 21.6 and 2.9 cm-1 for the H and D transfer, respectively.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.

PubMed

Wang, Yimin; Braams, Bastiaan J; Bowman, Joel M; Carter, Stuart; Tew, David P

2008-06-14

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcalmol, in excellent agreement with the reported ab initio value. Model one-dimensional and "exact" full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased "fixed-node" diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm(-1) in Cartesian coordinates and 22.6 cm(-1) in normal coordinates, with an uncertainty of 2-3 cm(-1). This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm(-1). The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm(-1). These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm(-1), and agree well with the experimental values of 21.6 and 2.9 cm(-1) for the H and D transfer, respectively.

A Novel Domain Assembly Routine for Creating Full-Length Models of Membrane Proteins from Known Domain Structures.

PubMed

Koehler Leman, Julia; Bonneau, Richard

2018-04-03

Membrane proteins composed of soluble and membrane domains are often studied one domain at a time. However, to understand the biological function of entire protein systems and their interactions with each other and drugs, knowledge of full-length structures or models is required. Although few computational methods exist that could potentially be used to model full-length constructs of membrane proteins, none of these methods are perfectly suited for the problem at hand. Existing methods require an interface or knowledge of the relative orientations of the domains or are not designed for domain assembly, and none of them are developed for membrane proteins. Here we describe the first domain assembly protocol specifically designed for membrane proteins that assembles intra- and extracellular soluble domains and the transmembrane domain into models of the full-length membrane protein. Our protocol does not require an interface between the domains and samples possible domain orientations based on backbone dihedrals in the flexible linker regions, created via fragment insertion, while keeping the transmembrane domain fixed in the membrane. For five examples tested, our method mp_domain_assembly, implemented in RosettaMP, samples domain orientations close to the known structure and is best used in conjunction with experimental data to reduce the conformational search space.

Maternal adiposity negatively influences infant brain white matter development

USDA-ARS?s Scientific Manuscript database

Objective: To study potential effects of maternal body composition on central nervous system (CNS) development of newborn infants. Methods: Diffusion tensor imaging was used to evaluate brain white matter development in 2-week-old, full-term, appropriate for gestational age infants from uncomplicat...

Potential benefits of adding emulsion to reclaimed base material : interim report - fourth year.

DOT National Transportation Integrated Search

2003-05-01

Rehabilitation of deteriorated asphalt pavements has become one of the primary tools utilized by the : Maine Department of Transportation (MDOT). One method used to achieve this task is the use of full : depth reclamation (FDR). : In an effort to imp...

Apparatus and method for characterizing ultrafast polarization varying optical pulses

DOEpatents

Smirl, A.; Trebino, R.P.

1999-08-10

Practical techniques are described for characterizing ultrafast potentially ultraweak, ultrashort optical pulses. The techniques are particularly suited to the measurement of signals from nonlinear optical materials characterization experiments, whose signals are generally too weak for full characterization using conventional techniques. 2 figs.

A fast, time-accurate unsteady full potential scheme

NASA Technical Reports Server (NTRS)

Shankar, V.; Ide, H.; Gorski, J.; Osher, S.

1985-01-01

The unsteady form of the full potential equation is solved in conservation form by an implicit method based on approximate factorization. At each time level, internal Newton iterations are performed to achieve time accuracy and computational efficiency. A local time linearization procedure is introduced to provide a good initial guess for the Newton iteration. A novel flux-biasing technique is applied to generate proper forms of the artificial viscosity to treat hyperbolic regions with shocks and sonic lines present. The wake is properly modeled by accounting not only for jumps in phi, but also for jumps in higher derivatives of phi, obtained by imposing the density to be continuous across the wake. The far field is modeled using the Riemann invariants to simulate nonreflecting boundary conditions. The resulting unsteady method performs well which, even at low reduced frequency levels of 0.1 or less, requires fewer than 100 time steps per cycle at transonic Mach numbers. The code is fully vectorized for the CRAY-XMP and the VPS-32 computers.

The COREL and W12SC3 computer programs for supersonic wing design and analysis

NASA Technical Reports Server (NTRS)

Mason, W. H.; Rosen, B. S.

1983-01-01

Two computer codes useful in the supersonic aerodynamic design of wings, including the supersonic maneuver case are described. The nonlinear full potential equation COREL code performs an analysis of a spanwise section of the wing in the crossflow plane by assuming conical flow over the section. A subsequent approximate correction to the solution can be made in order to account for nonconical effects. In COREL, the flow-field is assumed to be irrotional (Mach numbers normal to shock waves less than about 1.3) and the full potential equation is solved to obtain detailed results for the leading edge expansion, supercritical crossflow, and any crossflow shockwaves. W12SC3 is a linear theory panel method which combines and extends elements of several of Woodward's codes, with emphasis on fighter applications. After a brief review of the aerodynamic theory used by each method, the use of the codes is illustrated with several examples, detailed input instructions and a sample case.

Electrical resistivity tomography to quantify in situ liquid content in a full-scale dry anaerobic digestion reactor.

PubMed

André, L; Lamy, E; Lutz, P; Pernier, M; Lespinard, O; Pauss, A; Ribeiro, T

2016-02-01

The electrical resistivity tomography (ERT) method is a non-intrusive method widely used in landfills to detect and locate liquid content. An experimental set-up was performed on a dry batch anaerobic digestion reactor to investigate liquid repartition in process and to map spatial distribution of inoculum. Two array electrodes were used: pole-dipole and gradient arrays. A technical adaptation of ERT method was necessary. Measured resistivity data were inverted and modeled by RES2DINV software to get resistivity sections. Continuous calibration along resistivity section was necessary to understand data involving sampling and physicochemical analysis. Samples were analyzed performing both biochemical methane potential and fiber quantification. Correlations were established between the protocol of reactor preparation, resistivity values, liquid content, methane potential and fiber content representing liquid repartition, high methane potential zones and degradations zones. ERT method showed a strong relevance to monitor and to optimize the dry batch anaerobic digestion process. Copyright © 2015 Elsevier Ltd. All rights reserved.

The ReaxFF reactive force-field: Development, applications, and future directions

DOE PAGES

Senftle, Thomas; Hong, Sungwook; Islam, Md Mahbubul; ...

2016-03-04

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFFmore » method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. As a result, this article provides an overview of the development, application, and future directions of the ReaxFF method.« less

Evaluation of a boron-nitrogen, phosphate-free fire-retardant treatment. Part III, Evaluation of full-size 2 by 4 lumber per ASTM Standard D 5664-95 Method C

Treesearch

Jerrold E. Winandy; Douglas Herdman

2003-01-01

The purpose of this work was to evaluate the effects of a new boron-nitrogen, phosphate-free fire-rerardant (FR) formulation on the initial strength of No. 1 southern pine 2 by 4 lumber and its potential for in-service thermal degradation. The lumber was evaluated according to Method C of the D 5664 standard test method. The results indicated that for lumber exposed at...

Computer program for calculating full potential transonic, quasi-three-dimensional flow through a rotating turbomachinery blade row

NASA Technical Reports Server (NTRS)

Farrell, C. A.

1982-01-01

A fast, reliable computer code is described for calculating the flow field about a cascade of arbitrary two dimensional airfoils. The method approximates the three dimensional flow in a turbomachinery blade row by correcting for stream tube convergence and radius change in the throughflow direction. A fully conservative solution of the full potential equation is combined with the finite volume technique on a body-fitted periodic mesh, with an artificial density imposed in the transonic region to insure stability and the capture of shock waves. The instructions required to set up and use the code are included. The name of the code is QSONIC. A numerical example is also given to illustrate the output of the program.

Two-Step Formal Advertisement: An Examination.

DTIC Science & Technology

1976-10-01

The purpose of this report is to examine the potential application of the Two-Step Formal Advertisement method of procurement. Emphasis is placed on...Step formal advertising is a method of procurement designed to take advantage of negotiation flexibility and at the same time obtain the benefits of...formal advertising . It is used where the specifications are not sufficiently definite or may be too restrictive to permit full and free competition

A Mixed Methods Study to Determine if High School Athletics Participation Carries Any Residual Positive Effects for Nontraditional Student Success in a College in Central Florida

ERIC Educational Resources Information Center

Mueller, Kasey Lloyd

2017-01-01

Nontraditional students returning to college have many outside stressors that potentially prohibit academic success including full-time jobs, home life (children, spouses, and bills), and lack of time or understanding of college assignments. An explanatory mixed methods study was conducted for the purpose of determining if and for how long the…

Estimating Jupiter’s Gravity Field Using Juno Measurements, Trajectory Estimation Analysis, and a Flow Model Optimization

NASA Astrophysics Data System (ADS)

Galanti, Eli; Durante, Daniele; Finocchiaro, Stefano; Iess, Luciano; Kaspi, Yohai

2017-07-01

The upcoming Juno spacecraft measurements have the potential of improving our knowledge of Jupiter’s gravity field. The analysis of the Juno Doppler data will provide a very accurate reconstruction of spatial gravity variations, but these measurements will be very accurate only over a limited latitudinal range. In order to deduce the full gravity field of Jupiter, additional information needs to be incorporated into the analysis, especially regarding the Jovian flow structure and its depth, which can influence the measured gravity field. In this study we propose a new iterative method for the estimation of the Jupiter gravity field, using a simulated Juno trajectory, a trajectory estimation model, and an adjoint-based inverse model for the flow dynamics. We test this method both for zonal harmonics only and with a full gravity field including tesseral harmonics. The results show that this method can fit some of the gravitational harmonics better to the “measured” harmonics, mainly because of the added information from the dynamical model, which includes the flow structure. Thus, it is suggested that the method presented here has the potential of improving the accuracy of the expected gravity harmonics estimated from the Juno and Cassini radio science experiments.

A pre-lithiation method for sulfur cathode used for future lithium metal free full battery

NASA Astrophysics Data System (ADS)

Wu, Yunwen; Yokoshima, Tokihiko; Nara, Hiroki; Momma, Toshiyuki; Osaka, Tetsuya

2017-02-01

Lithium metal free sulfur battery paired by lithium sulfide (Li2S) is a hot point in recent years because of its potential for relatively high capacity and its safety advantage. Due to the insulating nature and high sensitivity to moisture of Li2S, it calls for new way to introduce Li ion into S cathode besides the method of directly using the Li2S powder for the battery pre-lithiation. Herein, we proposed a pre-lithiation method to lithiate the polypyrrole (PPy)/S/Ketjenblack (KB) electrode into PPy/Li2S/KB cathode at room temperature. By this process, the fully lithiated PPy/Li2S/KB cathode showed facilitated charge transfer than the original PPy/S/KB cathode, leading to better cycling performance at high C-rates and disappearance of over potential phenomenon. In this work, the ion-selective PPy layer has been introduced on the cathode surface by an electrodeposition method, which can suppress the polysulfide dissolution from the cathode source. The lithium metal free full battery coupled by the prepared Li2S/KB cathode and graphite anode exhibited excellent cycling performance. Hence, we believe this comprehensive fabrication approach of Li2S cathode will pave a way for the application of new type lithium metal free secondary battery.

Estimating Jupiter’s Gravity Field Using Juno Measurements, Trajectory Estimation Analysis, and a Flow Model Optimization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galanti, Eli; Kaspi, Yohai; Durante, Daniele

The upcoming Juno spacecraft measurements have the potential of improving our knowledge of Jupiter’s gravity field. The analysis of the Juno Doppler data will provide a very accurate reconstruction of spatial gravity variations, but these measurements will be very accurate only over a limited latitudinal range. In order to deduce the full gravity field of Jupiter, additional information needs to be incorporated into the analysis, especially regarding the Jovian flow structure and its depth, which can influence the measured gravity field. In this study we propose a new iterative method for the estimation of the Jupiter gravity field, using a simulatedmore » Juno trajectory, a trajectory estimation model, and an adjoint-based inverse model for the flow dynamics. We test this method both for zonal harmonics only and with a full gravity field including tesseral harmonics. The results show that this method can fit some of the gravitational harmonics better to the “measured” harmonics, mainly because of the added information from the dynamical model, which includes the flow structure. Thus, it is suggested that the method presented here has the potential of improving the accuracy of the expected gravity harmonics estimated from the Juno and Cassini radio science experiments.« less

Community, know thyself: caring about place.

Treesearch

Sally Duncan

2000-01-01

Traditional scientific assessments have limitations in providing full understanding of the potential impacts forest management has on communities. Much of the knowledge communities have of themselves is inaccessible to quantitative methods but can be provided through participatory processes, or what is termed "civic science." Self-assessment by communities,...

Methods for finding transition states on reduced potential energy surfaces

NASA Astrophysics Data System (ADS)

Burger, Steven K.; Ayers, Paul W.

2010-06-01

Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.

Methods for finding transition states on reduced potential energy surfaces.

PubMed

Burger, Steven K; Ayers, Paul W

2010-06-21

Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.

A Computational/Experimental Study of Two Optimized Supersonic Transport Designs and the Reference H Baseline

NASA Technical Reports Server (NTRS)

Cliff, Susan E.; Baker, Timothy J.; Hicks, Raymond M.; Reuther, James J.

1999-01-01

Two supersonic transport configurations designed by use of non-linear aerodynamic optimization methods are compared with a linearly designed baseline configuration. One optimized configuration, designated Ames 7-04, was designed at NASA Ames Research Center using an Euler flow solver, and the other, designated Boeing W27, was designed at Boeing using a full-potential method. The two optimized configurations and the baseline were tested in the NASA Langley Unitary Plan Supersonic Wind Tunnel to evaluate the non-linear design optimization methodologies. In addition, the experimental results are compared with computational predictions for each of the three configurations from the Enter flow solver, AIRPLANE. The computational and experimental results both indicate moderate to substantial performance gains for the optimized configurations over the baseline configuration. The computed performance changes with and without diverters and nacelles were in excellent agreement with experiment for all three models. Comparisons of the computational and experimental cruise drag increments for the optimized configurations relative to the baseline show excellent agreement for the model designed by the Euler method, but poorer comparisons were found for the configuration designed by the full-potential code.

Thermal stratification potential in rocket engine coolant channels

NASA Technical Reports Server (NTRS)

Kacynski, Kenneth J.

1992-01-01

The potential for rocket engine coolant channel flow stratification was computationally studied. A conjugate, 3-D, conduction/advection analysis code (SINDA/FLUINT) was used. Core fluid temperatures were predicted to vary by over 360 K across the coolant channel, at the throat section, indicating that the conventional assumption of a fully mixed fluid may be extremely inaccurate. Because of the thermal stratification of the fluid, the walls exposed to the rocket engine exhaust gases will be hotter than an assumption of full mixing would imply. In this analysis, wall temperatures were 160 K hotter in the turbulent mixing case than in the full mixing case. The discrepancy between the full mixing and turbulent mixing analyses increased with increasing heat transfer. Both analysis methods predicted identical channel resistances at the coolant inlet, but in the stratified analysis the thermal resistance was negligible. The implications are significant. Neglect of thermal stratification could lead to underpredictions in nozzle wall temperatures. Even worse, testing at subscale conditions may be inadequate for modeling conditions that would exist in a full scale engine.

Real-Time Amplitude and Phase Imaging of Optically Opaque Objects by Combining Full-Field Off-Axis Terahertz Digital Holography with Angular Spectrum Reconstruction

NASA Astrophysics Data System (ADS)

Yamagiwa, Masatomo; Ogawa, Takayuki; Minamikawa, Takeo; Abdelsalam, Dahi Ghareab; Okabe, Kyosuke; Tsurumachi, Noriaki; Mizutani, Yasuhiro; Iwata, Testuo; Yamamoto, Hirotsugu; Yasui, Takeshi

2018-06-01

Terahertz digital holography (THz-DH) has the potential to be used for non-destructive inspection of visibly opaque soft materials due to its good immunity to optical scattering and absorption. Although previous research on full-field off-axis THz-DH has usually been performed using Fresnel diffraction reconstruction, its minimum reconstruction distance occasionally prevents a sample from being placed near a THz imager to increase the signal-to-noise ratio in the hologram. In this article, we apply the angular spectrum method (ASM) for wavefront reconstruction in full-filed off-axis THz-DH because ASM is more accurate at short reconstruction distances. We demonstrate real-time phase imaging of a visibly opaque plastic sample with a phase resolution power of λ/49 at a frame rate of 3.5 Hz in addition to real-time amplitude imaging. We also perform digital focusing of the amplitude image for the same object with a depth selectivity of 447 μm. Furthermore, 3D imaging of visibly opaque silicon objects was achieved with a depth precision of 1.7 μm. The demonstrated results indicate the high potential of the proposed method for in-line or in-process non-destructive inspection of soft materials.

Real-Time Amplitude and Phase Imaging of Optically Opaque Objects by Combining Full-Field Off-Axis Terahertz Digital Holography with Angular Spectrum Reconstruction

NASA Astrophysics Data System (ADS)

Yamagiwa, Masatomo; Ogawa, Takayuki; Minamikawa, Takeo; Abdelsalam, Dahi Ghareab; Okabe, Kyosuke; Tsurumachi, Noriaki; Mizutani, Yasuhiro; Iwata, Testuo; Yamamoto, Hirotsugu; Yasui, Takeshi

2018-04-01

Terahertz digital holography (THz-DH) has the potential to be used for non-destructive inspection of visibly opaque soft materials due to its good immunity to optical scattering and absorption. Although previous research on full-field off-axis THz-DH has usually been performed using Fresnel diffraction reconstruction, its minimum reconstruction distance occasionally prevents a sample from being placed near a THz imager to increase the signal-to-noise ratio in the hologram. In this article, we apply the angular spectrum method (ASM) for wavefront reconstruction in full-filed off-axis THz-DH because ASM is more accurate at short reconstruction distances. We demonstrate real-time phase imaging of a visibly opaque plastic sample with a phase resolution power of λ/49 at a frame rate of 3.5 Hz in addition to real-time amplitude imaging. We also perform digital focusing of the amplitude image for the same object with a depth selectivity of 447 μm. Furthermore, 3D imaging of visibly opaque silicon objects was achieved with a depth precision of 1.7 μm. The demonstrated results indicate the high potential of the proposed method for in-line or in-process non-destructive inspection of soft materials.

Oscheius wisconsinensis n. sp. (Nematoda: Rhabditidae), a potential entomopathogenic nematode from the marshlands of Wisconsin

USDA-ARS?s Scientific Manuscript database

Oscheius wisconsinensis n. sp. (Rhabditidae) was recovered through the Galleria bait method from a wild cranberry marsh in Jackson County, Wisconsin, USA. Morphological studies with light microscopy and scanning electron microscopy, as well as molecular analyses of the near-full-length small subunit...

Seniors' Online Communities: A Quantitative Content Analysis

ERIC Educational Resources Information Center

Nimrod, Galit

2010-01-01

Purpose: To examine the contents and characteristics of seniors' online communities and to explore their potential benefits to older adults. Design and Methods: Quantitative content analysis of a full year's data from 14 leading online communities using a novel computerized system. The overall database included 686,283 messages. Results: There was…

Current-Voltage and Floating-Potential characteristics of cylindrical emissive probes from a full-kinetic model based on the orbital motion theory

NASA Astrophysics Data System (ADS)

Chen, Xin; Sánchez-Arriaga, Gonzalo

2018-02-01

To model the sheath structure around an emissive probe with cylindrical geometry, the Orbital-Motion theory takes advantage of three conserved quantities (distribution function, transverse energy, and angular momentum) to transform the stationary Vlasov-Poisson system into a single integro-differential equation. For a stationary collisionless unmagnetized plasma, this equation describes self-consistently the probe characteristics. By solving such an equation numerically, parametric analyses for the current-voltage (IV) and floating-potential (FP) characteristics can be performed, which show that: (a) for strong emission, the space-charge effects increase with probe radius; (b) the probe can float at a positive potential relative to the plasma; (c) a smaller probe radius is preferred for the FP method to determine the plasma potential; (d) the work function of the emitting material and the plasma-ion properties do not influence the reliability of the floating-potential method. Analytical analysis demonstrates that the inflection point of an IV curve for non-emitting probes occurs at the plasma potential. The flat potential is not a self-consistent solution for emissive probes.

Optimization of LDL targeted nanostructured lipid carriers of 5-FU by a full factorial design.

PubMed

Andalib, Sare; Varshosaz, Jaleh; Hassanzadeh, Farshid; Sadeghi, Hojjat

2012-01-01

Nanostructured lipid carriers (NLC) are a mixture of solid and liquid lipids or oils as colloidal carrier systems that lead to an imperfect matrix structure with high ability for loading water soluble drugs. The aim of this study was to find the best proportion of liquid and solid lipids of different types for optimization of the production of LDL targeted NLCs used in carrying 5-Fu by the emulsification-solvent evaporation method. The influence of the lipid type, cholesterol or cholesteryl stearate for targeting LDL receptors, oil type (oleic acid or octanol), lipid and oil% on particle size, surface charge, drug loading efficiency, and drug released percent from the NLCs were studied by a full factorial design. The NLCs prepared by 54.5% cholesterol and 25% of oleic acid, showed optimum results with particle size of 105.8 nm, relatively high zeta potential of -25 mV, drug loading efficiency of 38% and release efficiency of about 40%. Scanning electron microscopy of nanoparticles confirmed the results of dynamic light scattering method used in measuring the particle size of NLCs. The optimization method by a full factorial statistical design is a useful optimization method for production of nanostructured lipid carriers.

Delivery methods for site-specific nucleases: Achieving the full potential of therapeutic gene editing.

PubMed

Liu, Jia; Shui, Sai-Lan

2016-12-28

The advent of site-specific nucleases, particularly CRISPR/Cas9, provides researchers with the unprecedented ability to manipulate genomic sequences. These nucleases are used to create model cell lines, engineer metabolic pathways, produce transgenic animals and plants, perform genome-wide functional screen and, most importantly, treat human diseases that are difficult to tackle by traditional medications. Considerable efforts have been devoted to improving the efficiency and specificity of nucleases for clinical applications. However, safe and efficient delivery methods remain the major obstacle for therapeutic gene editing. In this review, we summarize the recent progress on nuclease delivery methods, highlight their impact on the outcomes of gene editing and discuss the potential of different delivery approaches for therapeutic gene editing. Copyright © 2016 Elsevier B.V. All rights reserved.

Eu(2+)-Activated Alkaline-Earth Halophosphates, M5(PO4)3X:Eu(2+) (M = Ca, Sr, Ba; X = F, Cl, Br) for NUV-LEDs: Site-Selective Crystal Field Effect.

PubMed

Kim, Donghyeon; Kim, Sung-Chul; Bae, Jong-Seong; Kim, Sungyun; Kim, Seung-Joo; Park, Jung-Chul

2016-09-06

Eu(2+)-activated M5(PO4)3X (M = Ca, Sr, Ba; X = F, Cl, Br) compounds providing different alkaline-earth metal and halide ions were successfully synthesized and characterized. The emission peak maxima of the M5(PO4)3Cl:Eu(2+) (M = Ca, Sr, Ba) compounds were blue-shifted from Ca to Ba (454 nm for Ca, 444 nm for Sr, and 434 nm for Ba), and those of the Sr5(PO4)3X:Eu(2+) (X = F, Cl, Br) compounds were red-shifted along the series of halides, F → Cl → Br (437 nm for F, 444 nm for Cl, and 448 nm for Br). The site selectivity and occupancy of the activator ions (Eu(2+)) in the M5(PO4)3X:Eu(2+) (M = Ca, Sr, Ba; X = F, Cl, Br) crystal lattices were estimated based on theoretical calculation of the 5d → 4f transition energies of Eu(2+) using LCAO. In combination with the photoluminescence measurements and theoretical calculation, it was elucidated that the Eu(2+) ions preferably enter the fully oxygen-coordinated sites in the M5(PO4)3X:Eu(2+) (M = Ca, Sr, Ba; X = F, Cl, Br) compounds. This trend can be well explained by "Pauling's rules". These compounds may provide a platform for modeling a new phosphor and application in the solid-state lighting field.

Full-potential modeling of blade-vortex interactions

NASA Technical Reports Server (NTRS)

Jones, H. E.; Caradonna, F. X.

1986-01-01

A comparison is made of four different models for predicting the unsteady loading induced by a vortex passing close to an airfoil. (1) The first model approximates the vortex effect as a change in the airfoil angle of attack. (2) The second model is related to the first but, instead of imposing only a constant velocity on the airfoil, the distributed effect of the vortex is computed and used. This is analogous to a lifting surface method. (3) The third model is to specify a branch cut discontinuity in the potential field. The vortex is modeled as a jump in potential across the branch cut, the edge of which represents the center of the vortex. (4) The fourth method models the vortex expressing the potential as the sum of a known potential due to the vortex and an unknown perturbation due to the airfoil. The purpose of the current study is to investigate the four vortex models described above and to determine their relative merits and suitability for use in large three-dimensional codes.

Defining clogging potential for permeable concrete.

PubMed

Kia, Alalea; Wong, Hong S; Cheeseman, Christopher R

2018-08-15

Permeable concrete is used to reduce urban flooding as it allows water to flow through normally impermeable infrastructure. It is prone to clogging by particulate matter and predicting the long-term performance of permeable concrete is challenging as there is currently no reliable means of characterising clogging potential. This paper reports on the performance of a range of laboratory-prepared and commercial permeable concretes, close packed glass spheres and aggregate particles of varying size, exposed to different clogging methods to understand this phenomena. New methods were developed to study clogging and define clogging potential. The tests involved applying flowing water containing sand and/or clay in cycles, and measuring the change in permeability. Substantial permeability reductions were observed in all samples, particularly when exposed to sand and clay simultaneously. Three methods were used to define clogging potential based on measuring the initial permeability decay, half-life cycle and number of cycles to full clogging. We show for the first time strong linear correlations between these parameters for a wide range of samples, indicating their use for service-life prediction. Copyright © 2018 Elsevier Ltd. All rights reserved.

Full-field chromatic confocal surface profilometry employing digital micromirror device correspondence for minimizing lateral cross talks

NASA Astrophysics Data System (ADS)

Chen, Liang-Chia; Chang, Yi-Wei; Li, Hau-Wei

2012-08-01

Full-field chromatic confocal surface profilometry employing a digital micromirror device (DMD) for spatial correspondence is proposed to minimize lateral cross-talks between individual detection sensors. Although full-field chromatic confocal profilometry is capable of enhancing measurement efficiency by completely removing time-consuming vertical scanning operation, its vertical measurement resolution and accuracy are still severely affected by the potential sensor lateral cross-talk problem. To overcome this critical bottleneck, a DMD-based chromatic confocal method is developed by employing a specially-designed objective for chromatic light dispersion, and a DMD for lateral pixel correspondence and scanning, thereby reducing the lateral cross-talk influence. Using the chromatic objective, the incident light is dispersed according to a pre-designed detection range of several hundred micrometers, and a full-field reflected light is captured by a three-chip color camera for multi color detection. Using this method, the full width half maximum of the depth response curve can be significantly sharpened, thus improving the vertical measurement resolution and repeatability of the depth detection. From our preliminary experimental evaluation, it is verified that the ±3σ repeatability of the height measurement can be kept within 2% of the overall measurement range.

Cohesive Energies of Some Transition Metal Compounds Using Embedded Clusters

NASA Astrophysics Data System (ADS)

Press, Mehernosh Rustom

The molecular-clusters approach to electronic structure calculation is especially well-suited to the study of properties that depend primarily on the local environment of a system, especially those with no translational symmetry, e.g. systems with defects and structural deformations. The presence of the rest of the crystal environment can be accounted for approximately by embedding the cluster in a self-consistent crystal potential. This thesis makes a contribution in the area of investigating the capability of embedded molecular-clusters to yield reliable bulk structural properties. To this end, an algorithm for calculating the cohesive energies of clusters within the discrete-variational X(,(alpha)) LCAO-MO formulation is set up and verified on simple solids: Li, Na, Cu and LiF. We then use this formulation to study transition metal compounds, for which the interesting physics lies in local lattice defects, foreign impurities and structural deformations. In a self -consistent calculation of the lattice energies and stability of defect clusters in wustite, Fe(,1-x)O, corner-sharing aggregates of the 4:1 defect are identified as the most stable defect configurations due to efficient compensation of the cluster charge. The intercalation properties of layered-transition-metal-dichalcogenides continues to be a fertile experimental working area, backed by comparatively little theoretical study. We find that intercalation of ZrS(,2) with Na perturbs the valence energy level structure sufficiently to induce a more ionic Zr-S bond, a narrowing of the optical gap and filling of the lowest unoccupied host lattice orbitals with the electron donated by Na. Fe - intercalation in ZrS(,2) is accommodated via a strong Fe-S bond, impurity-like band levels in the optical gap of the host and hybridization-driven compression and lowering of the conduction band energy levels. The piezoelectric cuprous halides, CuCl and CuBr, exhibit a host of intriguing properties due to a filled and very active d('10) shell at the Fermi energy. A self-consistent calculation via energy minimization of the internal strain in these compounds shows both Cu-halide bonds to be very rigid with little charge delocalization under strain. Piezoelectric response is calculated in terms of effective charges and quadrupolar moments, e(,T) and (DELTA)Q.

Supersonic nonlinear potential analysis

NASA Technical Reports Server (NTRS)

Siclari, M. J.

1984-01-01

The NCOREL computer code was established to compute supersonic flow fields of wings and bodies. The method encompasses an implicit finite difference transonic relaxation method to solve the full potential equation in a spherical coordinate system. Two basic topic to broaden the applicability and usefulness of the present method which is encompassed within the computer code NCOREL for the treatment of supersonic flow problems were studied. The first topic is that of computing efficiency. Accelerated schemes are in use for transonic flow problems. One such scheme is the approximate factorization (AF) method and an AF scheme to the supersonic flow problem is developed. The second topic is the computation of wake flows. The proper modeling of wake flows is important for multicomponent configurations such as wing-body and multiple lifting surfaces where the wake of one lifting surface has a pronounced effect on a downstream body or other lifting surfaces.

Results from conceptual design study of potential early commercial MHD/steam power plants

NASA Technical Reports Server (NTRS)

Hals, F.; Kessler, R.; Swallom, D.; Westra, L.; Zar, J.; Morgan, W.; Bozzuto, C.

1981-01-01

This paper presents conceptual design information for a potential early MHD power plant developed in the second phase of a joint study of such plants. Conceptual designs of plant components and equipment with performance, operational characteristics and costs are reported on. Plant economics and overall performance including full and part load operation are reviewed. Environmental aspects and the methods incorporated in plant design for emission control of sulfur and nitrogen oxides are reviewed. Results from reliability/availability analysis conducted are also included.

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials.

PubMed

Olsen, Jógvan Magnus Haugaard; List, Nanna Holmgaard; Kristensen, Kasper; Kongsted, Jacob

2015-04-14

Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, both the electronic structure model of the active region and the embedding potential need to be of sufficiently high quality. In fact, failures in quantum mechanics/molecular mechanics (QM/MM)-based embedding methods have often been associated with the QM/MM methodology itself; however, in many cases the reason for such failures is due to the use of an inaccurate embedding potential. In this paper, we investigate in detail the quality of the electronic component of embedding potentials designed for calculations on protein biostructures. We show that very accurate explicitly polarizable embedding potentials may be efficiently designed using fragmentation strategies combined with single-fragment ab initio calculations. In fact, due to the self-interaction error in Kohn-Sham density functional theory (KS-DFT), use of large full-structure quantum-mechanical calculations based on conventional (hybrid) functionals leads to less accurate embedding potentials than fragment-based approaches. We also find that standard protein force fields yield poor embedding potentials, and it is therefore not advisable to use such force fields in general QM/MM-type calculations of molecular properties other than energies and structures.

Mixed QM/MM molecular electrostatic potentials.

PubMed

Hernández, B; Luque, F J; Orozco, M

2000-05-01

A new method is presented for the calculation of the Molecular Electrostatic Potential (MEP) in large systems. Based on the mixed Quantum Mechanics/Molecular Mechanics (QM/MM) approach, the method assumes both a quantum and classical description for the molecule, and the calculation of the MEP in the space surrounding the molecule is made using this dual treatment. The MEP at points close to the molecule is computed using a full QM formalism, while a pure classical evaluation of the MEP is used for points located at large distances from the molecule. The algorithm allows the user to select the desired level of accuracy in the MEP, so that the definition of the regions where the MEP is computed at the classical or QM levels is adjusted automatically. The potential use of this QM/MM MEP in molecular modeling studies is discussed.

Self-Efficacy, Gender and Trait Anxiety as Moderators of Test Anxiety

ERIC Educational Resources Information Center

Onyeizugbo, Euckay U.

2010-01-01

Introduction: Test anxiety inhibits students from performing according to their full potential in academic setting. Objectives: This study investigated self-efficacy, gender and trait anxiety as moderators of test anxiety. Method: Two hundred and forty nine (249) psychology majors drawn from a university in Eastern Nigeria participated in the…

Methods and Strategies: What's the Story?

ERIC Educational Resources Information Center

Lipsitz, Kelsey; Cisterna, Dante; Hanuscin, Deborah

2017-01-01

This column provides ideas and techniques to enhance your science teaching. This month's issue discusses using the 5E learning cycle to create coherent storylines. The 5E learning cycle provides an important framework to help teachers organize activities. To realize the full potential of the 5E framework for student learning, lessons must also…

Molecular cloning, characterization and expression of the caffeic acid O-methyltransferase (COMT) ortholog from kenaf (Hibiscus cannabinus)

USDA-ARS?s Scientific Manuscript database

We cloned the full-length of the gene putatively encoding caffeic acid O-methyltransferase (COMT) from kenaf (Hibiscus cannabinus L.) using degenerate primers and the RACE (rapid amplification of cDNA ends) method. Kenaf is an herbaceous and rapidly growing dicotyledonous plant with great potential ...

Human pluripotent stem cells: Prospects and challenges as a source of cardiomyocytes for in vitro modeling and cell-based cardiac repair.

PubMed

Hartman, Matthew E; Dai, Dao-Fu; Laflamme, Michael A

2016-01-15

Human pluripotent stem cells (PSCs) represent an attractive source of cardiomyocytes with potential applications including disease modeling, drug discovery and safety screening, and novel cell-based cardiac therapies. Insights from embryology have contributed to the development of efficient, reliable methods capable of generating large quantities of human PSC-cardiomyocytes with cardiac purities ranging up to 90%. However, for human PSCs to meet their full potential, the field must identify methods to generate cardiomyocyte populations that are uniform in subtype (e.g. homogeneous ventricular cardiomyocytes) and have more mature structural and functional properties. For in vivo applications, cardiomyocyte production must be highly scalable and clinical grade, and we will need to overcome challenges including graft cell death, immune rejection, arrhythmogenesis, and tumorigenic potential. Here we discuss the types of human PSCs, commonly used methods to guide their differentiation into cardiomyocytes, the phenotype of the resultant cardiomyocytes, and the remaining obstacles to their successful translation. Copyright © 2015 Elsevier B.V. All rights reserved.

An efficient method for quantum transport simulations in the time domain

NASA Astrophysics Data System (ADS)

Wang, Y.; Yam, C.-Y.; Frauenheim, Th.; Chen, G. H.; Niehaus, T. A.

2011-11-01

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. The density matrix of the device region is propagated according to the Liouville-von Neumann equation. The semi-infinite leads give rise to dissipative terms in the equation of motion which are calculated from first principles in the wide band limit. In contrast to earlier ab initio implementations of this formalism, the Hamiltonian is here approximated in the spirit of the density functional based tight-binding (DFTB) method. Results are presented for two prototypical molecular devices and compared to full TDDFT calculations. The temporal profile of the current traces is qualitatively well captured by the DFTB scheme. Steady state currents show considerable variations, both in comparison of approximate and full TDDFT, but also among TDDFT calculations with different basis sets.

Made-to-measure modelling of observed galaxy dynamics

NASA Astrophysics Data System (ADS)

Bovy, Jo; Kawata, Daisuke; Hunt, Jason A. S.

2018-01-01

Amongst dynamical modelling techniques, the made-to-measure (M2M) method for modelling steady-state systems is amongst the most flexible, allowing non-parametric distribution functions in complex gravitational potentials to be modelled efficiently using N-body particles. Here, we propose and test various improvements to the standard M2M method for modelling observed data, illustrated using the simple set-up of a one-dimensional harmonic oscillator. We demonstrate that nuisance parameters describing the modelled system's orientation with respect to the observer - e.g. an external galaxy's inclination or the Sun's position in the Milky Way - as well as the parameters of an external gravitational field can be optimized simultaneously with the particle weights. We develop a method for sampling from the high-dimensional uncertainty distribution of the particle weights. We combine this in a Gibbs sampler with samplers for the nuisance and potential parameters to explore the uncertainty distribution of the full set of parameters. We illustrate our M2M improvements by modelling the vertical density and kinematics of F-type stars in Gaia DR1. The novel M2M method proposed here allows full probabilistic modelling of steady-state dynamical systems, allowing uncertainties on the non-parametric distribution function and on nuisance parameters to be taken into account when constraining the dark and baryonic masses of stellar systems.

An initial investigation into methods of computing transonic aerodynamic sensitivity coefficients

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1994-01-01

The primary accomplishments of the project are as follows: (1) Using the transonic small perturbation equation as a flowfield model, the project demonstrated that the quasi-analytical method could be used to obtain aerodynamic sensitivity coefficients for airfoils at subsonic, transonic, and supersonic conditions for design variables such as Mach number, airfoil thickness, maximum camber, angle of attack, and location of maximum camber. It was established that the quasi-analytical approach was an accurate method for obtaining aerodynamic sensitivity derivatives for airfoils at transonic conditions and usually more efficient than the finite difference approach. (2) The usage of symbolic manipulation software to determine the appropriate expressions and computer coding associated with the quasi-analytical method for sensitivity derivatives was investigated. Using the three dimensional fully conservative full potential flowfield model, it was determined that symbolic manipulation along with a chain rule approach was extremely useful in developing a combined flowfield and quasi-analytical sensitivity derivative code capable of considering a large number of realistic design variables. (3) Using the three dimensional fully conservative full potential flowfield model, the quasi-analytical method was applied to swept wings (i.e. three dimensional) at transonic flow conditions. (4) The incremental iterative technique has been applied to the three dimensional transonic nonlinear small perturbation flowfield formulation, an equivalent plate deflection model, and the associated aerodynamic and structural discipline sensitivity equations; and coupled aeroelastic results for an aspect ratio three wing in transonic flow have been obtained.

Theory of viscous transonic flow over airfoils at high Reynolds number

NASA Technical Reports Server (NTRS)

Melnik, R. E.; Chow, R.; Mead, H. R.

1977-01-01

This paper considers viscous flows with unseparated turbulent boundary layers over two-dimensional airfoils at transonic speeds. Conventional theoretical methods are based on boundary layer formulations which do not account for the effect of the curved wake and static pressure variations across the boundary layer in the trailing edge region. In this investigation an extended viscous theory is developed that accounts for both effects. The theory is based on a rational analysis of the strong turbulent interaction at airfoil trailing edges. The method of matched asymptotic expansions is employed to develop formal series solutions of the full Reynolds equations in the limit of Reynolds numbers tending to infinity. Procedures are developed for combining the local trailing edge solution with numerical methods for solving the full potential flow and boundary layer equations. Theoretical results indicate that conventional boundary layer methods account for only about 50% of the viscous effect on lift, the remaining contribution arising from wake curvature and normal pressure gradient effects.

Validating a Coarse-Grained Potential Energy Function through Protein Loop Modelling

PubMed Central

MacDonald, James T.; Kelley, Lawrence A.; Freemont, Paul S.

2013-01-01

Coarse-grained (CG) methods for sampling protein conformational space have the potential to increase computational efficiency by reducing the degrees of freedom. The gain in computational efficiency of CG methods often comes at the expense of non-protein like local conformational features. This could cause problems when transitioning to full atom models in a hierarchical framework. Here, a CG potential energy function was validated by applying it to the problem of loop prediction. A novel method to sample the conformational space of backbone atoms was benchmarked using a standard test set consisting of 351 distinct loops. This method used a sequence-independent CG potential energy function representing the protein using -carbon positions only and sampling conformations with a Monte Carlo simulated annealing based protocol. Backbone atoms were added using a method previously described and then gradient minimised in the Rosetta force field. Despite the CG potential energy function being sequence-independent, the method performed similarly to methods that explicitly use either fragments of known protein backbones with similar sequences or residue-specific /-maps to restrict the search space. The method was also able to predict with sub-Angstrom accuracy two out of seven loops from recently solved crystal structures of proteins with low sequence and structure similarity to previously deposited structures in the PDB. The ability to sample realistic loop conformations directly from a potential energy function enables the incorporation of additional geometric restraints and the use of more advanced sampling methods in a way that is not possible to do easily with fragment replacement methods and also enable multi-scale simulations for protein design and protein structure prediction. These restraints could be derived from experimental data or could be design restraints in the case of computational protein design. C++ source code is available for download from http://www.sbg.bio.ic.ac.uk/phyre2/PD2/. PMID:23824634

Kaon-Nucleon potential from lattice QCD

NASA Astrophysics Data System (ADS)

Ikeda, Y.; Aoki, S.; Doi, T.; Hatsuda, T.; Inoue, T.; Ishii, N.; Murano, K.; Nemura, H.; Sasaki, K.

2010-04-01

We study the K N interactions in the I(Jπ) = 0(1/2-) and 1(1/2-) channels and associated exotic state Θ+ from 2+1 flavor full lattice QCD simulation for relatively heavy quark mass corresponding to mπ = 871 MeV. The s-wave K N potentials are obtained from the Bethe-Salpeter wave function by using the method recently developed by HAL QCD (Hadrons to Atomic nuclei from Lattice QCD) Collaboration. Potentials in both channels reveal short range repulsions: Strength of the repulsion is stronger in the I = 1 potential, which is consistent with the prediction of the Tomozawa-Weinberg term. The I = 0 potential is found to have attractive well at mid range. From these potentials, the K N scattering phase shifts are calculated and compared with the experimental data.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mendenhall, M.R.

The present volume discusses tactical missile aerodynamic drag, drag-prediction methods for axisymmetric missile bodies, an aerodynamic heating analysis for supersonic missiles, a component buildup method for engineering analysis of missiles at low-to-high angles of attack, experimental and analytical methods for missiles with noncircular fuselages, and a vortex-cloud model for body vortex shedding and tracking. Also discussed are panel methods with vorticity effects and corrections for nonlinear compressibility, supersonic full-potential methods for missile body analysis, space-marching Euler solvers, the time-asymptotic Euler/Navier-Stokes methods for subsonic and transonic flows, 3D boundary layers on missiles, Navier-Stokes analyses of flows over slender airframes, and themore » interaction of exhaust plumes with missile airframes.« less

Field sampling of loose erodible material: A new method to consider the full particle-size range

NASA Astrophysics Data System (ADS)

Klose, Martina; Gill, Thomas E.

2017-04-01

The aerodynamic entrainment of sand and dust is determined by the atmospheric forces exerted onto the soil surface and by the soil-surface condition. If aerodynamic forces are strong enough to generate sand and dust lifting, the entrained sediment amount still critically depends on the supply of loose particles readily available for lifting. This loose erodible material (LEM) is sometimes defined as the thin layer of loose particles on top of a crusted surface. Here, we more generally define LEM as loose particles or particle aggregates available for entrainment, which may or may not overlay a soil crust. Field sampling of LEM is difficult and only few attempts have been made. Motivated by saltation as the most efficient process to generate dust emission, methods have focused on capturing LEM in the sand-size range or on determining the potential of a soil surface to be eroded by aerodynamic forces and particle impacts. Here, our focus is to capture the full particle-size distribution of LEM in situ, including the dust and sand-size range, to investigate the potential and likelihood of dust emission mechanisms (aerodynamic entrainment, saltation bombardment, aggregate disintegration) to occur. A new vacuum method is introduced and its capability to sample LEM without significant alteration of the LEM particle-size distribution is investigated.

Functionalization of carbon nanotubes: Characterization, modeling and composite applications

NASA Astrophysics Data System (ADS)

Wang, Shiren

Carbon nanotubes have demonstrated exceptional mechanical, thermal and electrical properties, and are regarded as one of the most promising reinforcement materials for the next generation of high performance structural and multifunctional composites. However, to date, most application attempts have been hindered by several technical roadblocks, such as poor dispersion and weak interfacial bonding. In this dissertation, several innovative functionalization methods were proposed, studied to overcome these technical issues in order to realize the full potential of nanotubes as reinforcement. These functionalization methods included precision sectioning of nanotubes using an ultra-microtome, electron-beam irradiation, amino and epoxide group grafting. The characterization results of atomic force microscope, transmission electronic microscope and Raman suggested that aligned carbon nanotubes can be precisely sectioned with controlled length and minimum sidewall damage. This study also designed and demonstrated new covalent functionalization approaches through unique epoxy-grafting and one-step amino-grafting, which have potential of scale-up for composite applications. In addition, the dissertation also successfully tailored the structure and properties of the thin nanotube film through electron beam irradiation. Significant improvement of both mechanical and electrical conducting properties of the irradiated nanotube films or buckypapers was achieved. All these methods demonstrated effectiveness in improving dispersion and interfacial bonding in the epoxy resin, resulting in considerable improvements in composite mechanical properties. Modeling of functionalization methods also provided further understanding and offered the reasonable explanations of SWNTs length distribution as well as carbon nanostructure transformation upon electron-beam irradiation. Both experimental and modeling results provide important foundations for the further comprehensively investigation of nanotube functionalization, and hence facilitate realization of the full potential of nanotube-reinforced nanocomposites.

An exploratory study of a finite difference method for calculating unsteady transonic potential flow

NASA Technical Reports Server (NTRS)

Bennett, R. M.; Bland, S. R.

1979-01-01

A method for calculating transonic flow over steady and oscillating airfoils was developed by Isogai. The full potential equation is solved with a semi-implicit, time-marching, finite difference technique. Steady flow solutions are obtained from time asymptotic solutions for a steady airfoil. Corresponding oscillatory solutions are obtained by initiating an oscillation and marching in time for several cycles until a converged periodic solution is achieved. The method is described in general terms and results for the case of an airfoil with an oscillating flap are presented for Mach numbers 0.500 and 0.875. Although satisfactory results are obtained for some reduced frequencies, it is found that the numerical technique generates spurious oscillations in the indicial response functions and in the variation of the aerodynamic coefficients with reduced frequency. These oscillations are examined with a dynamic data reduction method to evaluate their effects and trends with reduced frequency and Mach number. Further development of the numerical method is needed to eliminate these oscillations.

IR Spectra of (HCOOH)2 and (DCOOH)2: Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment Surfaces.

PubMed

Qu, Chen; Bowman, Joel M

2018-05-17

We report quantum VSCF/VCI and ab initio molecular dynamics (AIMD) calculations of the IR spectra of (HCOOH) 2 and (DCOOH) 2 , using full-dimensional, ab initio potential energy and dipole moment surfaces (PES and DMS). These surfaces are fits, using permutationally invariant polynomials, to 13 475 ab initio CCSD(T)-F12a electronic energies and MP2 dipole moments. Here "AIMD" means using these ab initio potential and dipole moment surfaces in the MD calculations. The VSCF/VCI calculations use all (24) normal modes for coupling, with a four-mode representation of the potential. The quantum spectra align well with jet-cooled and room-temperature experimental spectra over the spectral range 600-3600 cm -1 . Analyses of the complex O-H and C-H stretch bands are made based on the mixing of the VSCF/VCI basis functions. The comparisons of the AIMD IR spectra with both experimental and VSCF/VCI ones provide tests of the accuracy of the AIMD approach. These indicate good accuracy for simple bands but not for the complex O-H stretch band, which is upshifted from experimental and VSCF/VCI bands by roughly 300 cm -1 . In addition to testing the AIMD approach, the PES, DMS, and VSCF/VCI calculations for formic acid dimer provide opportunities for testing other methods to represent high-dimensional data and other methods that perform postharmonic vibrational calculations.

Soil Water Retention Curve

NASA Astrophysics Data System (ADS)

Johnson, L. E.; Kim, J.; Cifelli, R.; Chandra, C. V.

2016-12-01

Potential water retention, S, is one of parameters commonly used in hydrologic modeling for soil moisture accounting. Physically, S indicates total amount of water which can be stored in soil and is expressed in units of depth. S can be represented as a change of soil moisture content and in this context is commonly used to estimate direct runoff, especially in the Soil Conservation Service (SCS) curve number (CN) method. Generally, the lumped and the distributed hydrologic models can easily use the SCS-CN method to estimate direct runoff. Changes in potential water retention have been used in previous SCS-CN studies; however, these studies have focused on long-term hydrologic simulations where S is allowed to vary at the daily time scale. While useful for hydrologic events that span multiple days, the resolution is too coarse for short-term applications such as flash flood events where S may not recover its full potential. In this study, a new method for estimating a time-variable potential water retention at hourly time-scales is presented. The methodology is applied for the Napa River basin, California. The streamflow gage at St Helena, located in the upper reaches of the basin, is used as the control gage site to evaluate the model performance as it is has minimal influences by reservoirs and diversions. Rainfall events from 2011 to 2012 are used for estimating the event-based SCS CN to transfer to S. As a result, we have derived the potential water retention curve and it is classified into three sections depending on the relative change in S. The first is a negative slope section arising from the difference in the rate of moving water through the soil column, the second is a zero change section representing the initial recovery the potential water retention, and the third is a positive change section representing the full recovery of the potential water retention. Also, we found that the soil water moving has traffic jam within 24 hours after finished first rainfall because of the difference between infiltration and percolation rates.

[Application of wavelet transform and neural network in the near-infrared spectrum analysis of oil shale].

PubMed

Li, Su-Yi; Ji, Yan-Ju; Liu, Wei-Yu; Wang, Zhi-Hong

2013-04-01

In the present study, an innovative method is proposed, employing both wavelet transform and neural network, to analyze the near-infrared spectrum data in oil shale survey. The method entails using db8 wavelet at 3 levels decomposition to process raw data, using the transformed data as the input matrix, and creating the model through neural network. To verify the validity of the method, this study analyzes 30 synthesized oil shale samples, in which 20 samples are randomly selected for network training, the other 10 for model prediction, and uses the full spectrum and the wavelet transformed spectrum to carry out 10 network models, respectively. Results show that the mean speed of the full spectrum neural network modeling is 570.33 seconds, and the predicted residual sum of squares (PRESS) and correlation coefficient of prediction are 0.006 012 and 0.843 75, respectively. In contrast, the mean speed of the wavelet network modeling method is 3.15 seconds, and the mean PRESS and correlation coefficient of prediction are 0.002 048 and 0.953 19, respectively. These results demonstrate that the wavelet neural network modeling method is significantly superior to the full spectrum neural network modeling method. This study not only provides a new method for more efficient and accurate detection of the oil content of oil shale, but also indicates the potential for applying wavelet transform and neutral network in broad near-infrared spectrum analysis.

Recent applications of the transonic wing analysis computer code, TWING

NASA Technical Reports Server (NTRS)

Subramanian, N. R.; Holst, T. L.; Thomas, S. D.

1982-01-01

An evaluation of the transonic-wing-analysis computer code TWING is given. TWING utilizes a fully implicit approximate factorization iteration scheme to solve the full potential equation in conservative form. A numerical elliptic-solver grid-generation scheme is used to generate the required finite-difference mesh. Several wing configurations were analyzed, and the limits of applicability of this code was evaluated. Comparisons of computed results were made with available experimental data. Results indicate that the code is robust, accurate (when significant viscous effects are not present), and efficient. TWING generally produces solutions an order of magnitude faster than other conservative full potential codes using successive-line overrelaxation. The present method is applicable to a wide range of isolated wing configurations including high-aspect-ratio transport wings and low-aspect-ratio, high-sweep, fighter configurations.

First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments.

PubMed

Roy, Tapta Kanchan; Sharma, Rahul; Gerber, R Benny

2016-01-21

First-principles quantum calculations for anharmonic vibrational spectroscopy of three protected dipeptides are carried out and compared with experimental data. Using hybrid HF/MP2 potentials, the Vibrational Self-Consistent Field with Second-Order Perturbation Correction (VSCF-PT2) algorithm is used to compute the spectra without any ad hoc scaling or fitting. All of the vibrational modes (135 for the largest system) are treated quantum mechanically and anharmonically using full pair-wise coupling potentials to represent the interaction between different modes. In the hybrid potential scheme the MP2 method is used for the harmonic part of the potential and a modified HF method is used for the anharmonic part. The overall agreement between computed spectra and experiment is very good and reveals different signatures for different conformers. This study shows that first-principles spectroscopic calculations of good accuracy are possible for dipeptides hence it opens possibilities for determination of dipeptide conformer structures by comparison of spectroscopic calculations with experiment.

Accurate double many-body expansion potential energy surface for the 2(1)A' state of N2O.

PubMed

Li, Jing; Varandas, António J C

2014-08-28

An accurate double many-body expansion potential energy surface is reported for the 2(1)A' state of N2O. The new double many-body expansion (DMBE) form has been fitted to a wealth of ab initio points that have been calculated at the multi-reference configuration interaction level using the full-valence-complete-active-space wave function as reference and the cc-pVQZ basis set, and subsequently corrected semiempirically via double many-body expansion-scaled external correlation method to extrapolate the calculated energies to the limit of a complete basis set and, most importantly, the limit of an infinite configuration interaction expansion. The topographical features of the novel potential energy surface are then examined in detail and compared with corresponding attributes of other potential functions available in the literature. Exploratory trajectories have also been run on this DMBE form with the quasiclassical trajectory method, with the thermal rate constant so determined at room temperature significantly enhancing agreement with experimental data.

State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jäger, Benjamin, E-mail: benjamin.jaeger@uni-rostock.de; Hellmann, Robert, E-mail: robert.hellmann@uni-rostock.de; Bich, Eckard

2016-03-21

A new reference krypton-krypton interatomic potential energy curve was developed by means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly accurate values for the interaction energies at the complete basis set limit were obtained using the coupled-cluster method with single, double, and perturbative triple excitations as well as t-aug-cc-pV5Z and t-aug-cc-pV6Z basis sets including mid-bond functions, with the 6Z basis set being newly constructed for this study. Higher orders of coupled-cluster terms were considered in a successive scheme up to full quadruple excitations. Core-core and core-valence correlation effects were included. Furthermore, relativistic effects were studied not only atmore » a scalar relativistic level using second-order direct perturbation theory, but also utilizing full four-component and Gaunt-effect computations. An analytical pair potential function was fitted to the interaction energies, which is characterized by a depth of 200.88 K with an estimated standard uncertainty of 0.51 K. Thermophysical properties of low-density krypton were calculated for temperatures up to 5000 K. Second and third virial coefficients were obtained from statistical thermodynamics. Viscosity and thermal conductivity as well as the self-diffusion coefficient were computed using the kinetic theory of gases. The theoretical results are compared with experimental data and with results for other pair potential functions from the literature, especially with those calculated from the recently developed ab initio potential of Waldrop et al. [J. Chem. Phys. 142, 204307 (2015)]. Highly accurate experimental viscosity data indicate that both the present ab initio pair potential and the one of Waldrop et al. can be regarded as reference potentials, even though the quantum-chemical methods and basis sets differ. However, the uncertainties of the present potential and of the derived properties are estimated to be considerably lower.« less

State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas.

PubMed

Jäger, Benjamin; Hellmann, Robert; Bich, Eckard; Vogel, Eckhard

2016-03-21

A new reference krypton-krypton interatomic potential energy curve was developed by means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly accurate values for the interaction energies at the complete basis set limit were obtained using the coupled-cluster method with single, double, and perturbative triple excitations as well as t-aug-cc-pV5Z and t-aug-cc-pV6Z basis sets including mid-bond functions, with the 6Z basis set being newly constructed for this study. Higher orders of coupled-cluster terms were considered in a successive scheme up to full quadruple excitations. Core-core and core-valence correlation effects were included. Furthermore, relativistic effects were studied not only at a scalar relativistic level using second-order direct perturbation theory, but also utilizing full four-component and Gaunt-effect computations. An analytical pair potential function was fitted to the interaction energies, which is characterized by a depth of 200.88 K with an estimated standard uncertainty of 0.51 K. Thermophysical properties of low-density krypton were calculated for temperatures up to 5000 K. Second and third virial coefficients were obtained from statistical thermodynamics. Viscosity and thermal conductivity as well as the self-diffusion coefficient were computed using the kinetic theory of gases. The theoretical results are compared with experimental data and with results for other pair potential functions from the literature, especially with those calculated from the recently developed ab initio potential of Waldrop et al. [J. Chem. Phys. 142, 204307 (2015)]. Highly accurate experimental viscosity data indicate that both the present ab initio pair potential and the one of Waldrop et al. can be regarded as reference potentials, even though the quantum-chemical methods and basis sets differ. However, the uncertainties of the present potential and of the derived properties are estimated to be considerably lower.

Valuing the Economic Costs of Allergic Rhinitis, Acute Bronchitis, and Asthma from Exposure to Indoor Dampness and Mold in the US

PubMed Central

2016-01-01

Two foundational methods for estimating the total economic burden of disease are cost of illness (COI) and willingness to pay (WTP). WTP measures the full cost to society, but WTP estimates are difficult to compute and rarely available. COI methods are more often used but less likely to reflect full costs. This paper attempts to estimate the full economic cost (2014$) of illnesses resulting from exposure to dampness and mold using COI methods and WTP where the data is available. A limited sensitivity analysis of alternative methods and assumptions demonstrates a wide potential range of estimates. In the final estimates, the total annual cost to society attributable to dampness and mold is estimated to be $3.7 (2.3–4.7) billion for allergic rhinitis, $1.9 (1.1–2.3) billion for acute bronchitis, $15.1 (9.4–20.6) billion for asthma morbidity, and $1.7 (0.4–4.5) billion for asthma mortality. The corresponding costs from all causes, not limited to dampness and mold, using the same approach would be $24.8 billion for allergic rhinitis, $13.5 billion for acute bronchitis, $94.5 billion for asthma morbidity, and $10.8 billion for asthma mortality. PMID:27313630

Metasynthesis findings: potential versus reality.

PubMed

Finfgeld-Connett, Deborah

2014-11-01

Early on, qualitative researchers predicted that metasynthesis research had the potential to significantly push knowledge development forward. More recently, scholars have questioned whether this is actually occurring. To examine this concern, a randomly selected sample of metasynthesis articles was systematically reviewed to identify the types of findings that have been produced. Based on this systematic examination, it appears that findings from metasynthesis investigations might not be reaching their full potential. Metasynthesis investigations frequently result in isolated findings rather than findings in relationship, and opportunities to generate research hypotheses and theoretical models are not always fully realized. With this in mind, methods for moving metasynthesis findings into relationship are discussed. © The Author(s) 2014.

Theoretical Study of the Effect of Enamel Parameters on Laser-Induced Surface Acoustic Waves in Human Incisor

NASA Astrophysics Data System (ADS)

Yuan, Ling; Sun, Kaihua; Shen, Zhonghua; Ni, Xiaowu; Lu, Jian

2015-06-01

The laser ultrasound technique has great potential for clinical diagnosis of teeth because of its many advantages. To study laser surface acoustic wave (LSAW) propagation in human teeth, two theoretical methods, the finite element method (FEM) and Laguerre polynomial extension method (LPEM), are presented. The full field temperature values and SAW displacements in an incisor can be obtained by the FEM. The SAW phase velocity in a healthy incisor and dental caries is obtained by the LPEM. The methods and results of this work can provide a theoretical basis for nondestructive evaluation of human teeth with LSAWs.

Full Coverage Sports Physicals: School Nurses' Untapped Role in Health Promotion among Student Athletes

ERIC Educational Resources Information Center

Johnson, Karen E.; Morris, Marian; McRee, Annie-Laurie

2018-01-01

Pre-participation physical exams (PPEs) hold great potential for addressing adolescents' health-risk behaviors. School nurses may be well positioned to assist with PPEs, yet little is known about their involvement. In this mixed methods study conducted in 2015, we collected data from school nurses in Texas (surveys, n = 208; key informant…

Why I Love Pseudopotentials

NASA Astrophysics Data System (ADS)

Kleinman, Leonard

2001-03-01

The history of pseudopotentials from 1934 to the present time will be discussed. The speaker's personal involvement will be described but not to the neglect of the many others who have made huge contributions to the field. We end with the question, 'Is it possible that pseudopotential calculations could be more accurate than those made using the full potential augmented plane wave method?'.

A direct-inverse method for transonic and separated flows about airfoils

NASA Technical Reports Server (NTRS)

Carlson, K. D.

1985-01-01

A direct-inverse technique and computer program called TAMSEP that can be sued for the analysis of the flow about airfoils at subsonic and low transonic freestream velocities is presented. The method is based upon a direct-inverse nonconservative full potential inviscid method, a Thwaites laminar boundary layer technique, and the Barnwell turbulent momentum integral scheme; and it is formulated using Cartesian coordinates. Since the method utilizes inverse boundary conditions in regions of separated flow, it is suitable for predicing the flowfield about airfoils having trailing edge separated flow under high lift conditions. Comparisons with experimental data indicate that the method should be a useful tool for applied aerodynamic analyses.

A direct-inverse method for transonic and separated flows about airfoils

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1990-01-01

A direct-inverse technique and computer program called TAMSEP that can be used for the analysis of the flow about airfoils at subsonic and low transonic freestream velocities is presented. The method is based upon a direct-inverse nonconservative full potential inviscid method, a Thwaites laminar boundary layer technique, and the Barnwell turbulent momentum integral scheme; and it is formulated using Cartesian coordinates. Since the method utilizes inverse boundary conditions in regions of separated flow, it is suitable for predicting the flow field about airfoils having trailing edge separated flow under high lift conditions. Comparisons with experimental data indicate that the method should be a useful tool for applied aerodynamic analyses.

Bridging the divide between human and environmental nanotoxicology

NASA Astrophysics Data System (ADS)

Malysheva, Anzhela; Lombi, Enzo; Voelcker, Nicolas H.

2015-10-01

The need to assess the human and environmental risks of nanoscale materials has prompted the development of new metrological tools for their detection, quantification and characterization. Some of these methods have tremendous potential for use in various scenarios of nanotoxicology. However, in some cases, the limited dialogue between environmental scientists and human toxicologists has hampered the full exploitation of these resources. Here we review recent progress in the development of methods for nanomaterial analysis and discuss the use of these methods in environmental and human toxicology. We highlight the opportunities for collaboration between these two research areas.

NΩ interaction from two approaches in lattice QCD

NASA Astrophysics Data System (ADS)

Etminan, Faisal; Firoozabadi, Mohammad Mehdi

2014-10-01

We compare the standard finite volume method by Lüscher with the potential method by HAL QCD collaboration, by calculating the ground state energy of N(nucleon)-Ω(Omega) system in 5 S2 channel. We employ 2+1 flavor full QCD configurations on a (1.9 fm)3×3.8 fm lattice at the lattice spacing a≃0.12 fm, whose ud(s) quark mass corresponds to mπ = 875(1) (mK = 916(1)) MeV. We have found that both methods give reasonably consistent results that there is one NΩ bound state at this parameter.

Test problems for inviscid transonic flow

NASA Technical Reports Server (NTRS)

Carlson, L. A.

1979-01-01

Solving of test problems with the TRANDES program is discussed. This method utilizes the full, inviscid, perturbation potential flow equation in a Cartesian grid system that is stretched to infinity. This equation is represented by a nonconservative system of finite difference equations that includes at supersonic points a rotated difference scheme and is solved by column relaxation. The solution usually starts from a zero perturbation potential on a very coarse grid (typically 13 by 7) followed by several grid halvings until a final solution is obtained on a fine grid (97 by 49).

Hematite Core Nanoparticles with Carbon Shell: Potential for Environmentally Friendly Production from Iron Mining Sludge

NASA Astrophysics Data System (ADS)

Stević, Dragana; Mihajlović, Dijana; Kukobat, Radovan; Hattori, Yoshiyuki; Sagisaka, Kento; Kaneko, Katsumi; Atlagić, Suzana Gotovac

2016-08-01

Hematite nanoparticles with amorphous, yet relatively uniform carbon shell, were produced based exclusively on the waste sludge from the iron mine as the raw material. The procedure for acid digestion-based purification of the sludge with the full recovery of acid vapors and the remaining non-toxic rubble is described. Synthesis of the hematite nanoparticles was performed by the arrested precipitation method with cationic surfactant. The particles were thoroughly characterized and the potential of their economical production for the battery industry is indicated.

Uranium phase diagram from first principles

NASA Astrophysics Data System (ADS)

Yanilkin, Alexey; Kruglov, Ivan; Migdal, Kirill; Oganov, Artem; Pokatashkin, Pavel; Sergeev, Oleg

2017-06-01

The work is devoted to the investigation of uranium phase diagram up to pressure of 1 TPa and temperature of 15 kK based on density functional theory. First of all the comparison of pseudopotential and full potential calculations is carried out for different uranium phases. In the second step, phase diagram at zero temperature is investigated by means of program USPEX and pseudopotential calculations. Stable and metastable structures with close energies are selected. In order to obtain phase diagram at finite temperatures the preliminary selection of stable phases is made by free energy calculation based on small displacement method. For remaining candidates the accurate values of free energy are obtained by means of thermodynamic integration method (TIM). For this purpose quantum molecular dynamics are carried out at different volumes and temperatures. Interatomic potentials based machine learning are developed in order to consider large systems and long times for TIM. The potentials reproduce the free energy with the accuracy 1-5 meV/atom, which is sufficient for prediction of phase transitions. The equilibrium curves of different phases are obtained based on free energies. Melting curve is calculated by modified Z-method with developed potential.

Density functional theory calculations of III-N based semiconductors with mBJLDA

NASA Astrophysics Data System (ADS)

Gürel, Hikmet Hakan; Akıncı, Özden; Ünlü, Hilmi

2017-02-01

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.

Acoustic Treatment Design Scaling Methods. Phase 2

NASA Technical Reports Server (NTRS)

Clark, L. (Technical Monitor); Parrott, T. (Technical Monitor); Jones, M. (Technical Monitor); Kraft, R. E.; Yu, J.; Kwan, H. W.; Beer, B.; Seybert, A. F.; Tathavadekar, P.

2003-01-01

The ability to design, build and test miniaturized acoustic treatment panels on scale model fan rigs representative of full scale engines provides not only cost-savings, but also an opportunity to optimize the treatment by allowing multiple tests. To use scale model treatment as a design tool, the impedance of the sub-scale liner must be known with confidence. This study was aimed at developing impedance measurement methods for high frequencies. A normal incidence impedance tube method that extends the upper frequency range to 25,000 Hz. without grazing flow effects was evaluated. The free field method was investigated as a potential high frequency technique. The potential of the two-microphone in-situ impedance measurement method was evaluated in the presence of grazing flow. Difficulties in achieving the high frequency goals were encountered in all methods. Results of developing a time-domain finite difference resonator impedance model indicated that a re-interpretation of the empirical fluid mechanical models used in the frequency domain model for nonlinear resistance and mass reactance may be required. A scale model treatment design that could be tested on the Universal Propulsion Simulator vehicle was proposed.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model.

PubMed

Plotnikov, Nikolay V

2014-08-12

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force.

Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine Model

PubMed Central

2015-01-01

Proposed in this contribution is a protocol for calculating fine-physics (e.g., ab initio QM/MM) free-energy surfaces at a high level of accuracy locally (e.g., only at reactants and at the transition state for computing the activation barrier) from targeted fine-physics sampling and extensive exploratory coarse-physics sampling. The full free-energy surface is still computed but at a lower level of accuracy from coarse-physics sampling. The method is analytically derived in terms of the umbrella sampling and the free-energy perturbation methods which are combined with the thermodynamic cycle and the targeted sampling strategy of the paradynamics approach. The algorithm starts by computing low-accuracy fine-physics free-energy surfaces from the coarse-physics sampling in order to identify the reaction path and to select regions for targeted sampling. Thus, the algorithm does not rely on the coarse-physics minimum free-energy reaction path. Next, segments of high-accuracy free-energy surface are computed locally at selected regions from the targeted fine-physics sampling and are positioned relative to the coarse-physics free-energy shifts. The positioning is done by averaging the free-energy perturbations computed with multistep linear response approximation method. This method is analytically shown to provide results of the thermodynamic integration and the free-energy interpolation methods, while being extremely simple in implementation. Incorporating the metadynamics sampling to the algorithm is also briefly outlined. The application is demonstrated by calculating the B3LYP//6-31G*/MM free-energy barrier for an enzymatic reaction using a semiempirical PM6/MM reference potential. These modifications allow computing the activation free energies at a significantly reduced computational cost but at the same level of accuracy compared to computing full potential of mean force. PMID:25136268

Theoretical band structure of the superconducting antiperovskite oxide Sr3-xSnO

NASA Astrophysics Data System (ADS)

Ikeda, Atsutoshi; Fukumoto, Toshiyuki; Oudah, Mohamed; Hausmann, Jan Niklas; Yonezawa, Shingo; Kobayashi, Shingo; Sato, Masatoshi; Tassel, Cédric; Takeiri, Fumitaka; Takatsu, Hiroshi; Kageyama, Hiroshi; Maeno, Yoshiteru

2018-05-01

In order to investigate the position of the strontium deficiency in superconductive Sr3-xSnO, we synthesized and measured X-ray-diffraction patterns of Sr3-xSnO (x ∼ 0.5). Because no clear peaks originating from superstructures were observed, strontium deficiency is most likely to be randomly distributed. We also performed first-principles band-structure calculations on Sr3-xSnO (x = 0, 0.5) using two methods: full-potential linearized-augmented plane-wave plus local orbitals method and the Korringa-Kohn-Rostoker Green function method combined with the coherent potential approximation. We revealed that the Fermi energy of Sr3-xSnO in case of x ∼ 0.5 is about 0.8 eV below the original Fermi energy of the stoichiometric Sr3SnO, where the mixing of the valence p and conduction d orbitals are considered to be small.

Thermo-electrochemical instrumentation of cylindrical Li-ion cells

NASA Astrophysics Data System (ADS)

McTurk, Euan; Amietszajew, Tazdin; Fleming, Joe; Bhagat, Rohit

2018-03-01

The performance evaluation and optimisation of commercially available lithium-ion cells is typically based upon their full cell potential and surface temperature measurements, despite these parameters not being fully representative of the electrochemical processes taking place in the core of the cell or at each electrode. Several methods were devised to obtain the cell core temperature and electrode-specific potential profiles of cylindrical Li-ion cells. Optical fibres with Bragg Gratings were found to produce reliable core temperature data, while their small mechanical profile allowed for low-impact instrumentation method. A pure metallic lithium reference electrode insertion method was identified, avoiding interference with other elements of the cell while ensuring good contact, enabling in-situ observations of the per-electrode electrochemical responses. Our thermo-electrochemical instrumentation technique has enabled us to collect unprecedented cell data, and has subsequently been used in advanced studies exploring the real-world performance limits of commercial cells.

On making cuts for magnetic scalar potentials in multiply connected regions

NASA Astrophysics Data System (ADS)

Kotiuga, P. R.

1987-04-01

The problem of making cuts is of importance to scalar potential formulations of three-dimensional eddy current problems. Its heuristic solution has been known for a century [J. C. Maxwell, A Treatise on Electricity and Magnetism, 3rd ed. (Clarendon, Oxford, 1981), Chap. 1, Article 20] and in the last decade, with the use of finite element methods, a restricted combinatorial variant has been proposed and solved [M. L. Brown, Int. J. Numer. Methods Eng. 20, 665 (1984)]. This problem, in its full generality, has never received a rigorous mathematical formulation. This paper presents such a formulation and outlines a rigorous proof of existence. The technique used in the proof expose the incredible intricacy of the general problem and the restrictive assumptions of Brown [Int. J. Numer. Methods Eng. 20, 665 (1984)]. Finally, the results make rigorous Kotiuga's (Ph. D. Thesis, McGill University, Montreal, 1984) heuristic interpretation of cuts and duality theorems via intersection matrices.

VUV Absorption Spectra of Gas-Phase Quinoline in the 3.5 - 10.7 eV Photon Energy Range.

PubMed

Leach, Sydney; Jones, Nykola C; Hoffmann, Søren Vrønning; Un, Sun

2018-06-16

The absorption spectrum of quinoline was measured in the gas phase between 3.5 and 10.7 eV using a synchrotron photon source. A large number of sharp and broad spectral features were observed, some of which have plasmon-type collective π-electron modes contributing to their intensities. Eight valence electronic transitions were assigned, considerably extending the number of π-π* transitions previously observed mainly in solution. The principal factor in solution red-shifts is found to be the Lorentz-Lorenz polarizability parameter. Rydberg bands, observed for the first time, are analysed into eight different series, converging to the D0 ground and two excited electronic states, D3 and D4, of the quinoline cation. The R1 series limit is 8.628 eV for the first ionization energy of quinoline, a value more precise than previously published. This value, combined with cation electronic transition data provides precise energies, respectively 10.623 eV and 11.355 eV, for the D3 and D4 states. The valence transition assignments are based on DFT calculations as well as on earlier Pariser-Parr-Pople SCF LCAO MO results. The relative quality of the P-P-P and DFT data is discussed. Both are far from spectroscopic accuracy concerning electronic excited states but were nevertheless useful for our assignments. Our time-dependent DFT calculations of quinoline are excellent for its ground state properties such as geometry, rotational constants, dipole moment and vibrational frequencies, which agree well with experimental observations. Vibrational components of the valence and Rydberg transitions mainly involve C-H bend and C=C and C=N stretch modes. Astrophysical applications of the VUV absorption of quinoline are briefly discussed.

Ventilation mapping of chest using Focused Impedance Method (FIM)

NASA Astrophysics Data System (ADS)

Kadir, M. Abdul; Ferdous, Humayra; Baig, Tanvir Noor; Siddique-e-Rabbani, K.

2010-04-01

Focused Impedance Method (FIM) provides an opportunity for localized impedance measurement down to reasonable depths within the body using surface electrodes, and has a potential application in localized lung ventilation study. This however needs assessment of normal values for healthy individuals. In this study, localized ventilation maps in terms of electrical impedance in a matrix formation around the thorax, both from the front and the back, were obtained from two normal male subjects using a modified configuration of FIM. For this the focused impedance values at full inspiration and full expiration were measured and the percentage difference with respect to the latter was used. Some of the measured values would have artefacts due to movements of the heart and the diaphragm in the relevant anatomical positions which needs to be considered with due care in any interpretation.

Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe2VX(X = Al, Ga)

NASA Astrophysics Data System (ADS)

Khalfa, M.; Khachai, H.; Chiker, F.; Baki, N.; Bougherara, K.; Yakoubi, A.; Murtaza, G.; Harmel, M.; Abu-Jafar, M. S.; Omran, S. Bin; Khenata, R.

2015-11-01

The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0-40 GPa and 0-1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.

Analysis of the Hessian for Aerodynamic Optimization: Inviscid Flow

NASA Technical Reports Server (NTRS)

Arian, Eyal; Ta'asan, Shlomo

1996-01-01

In this paper we analyze inviscid aerodynamic shape optimization problems governed by the full potential and the Euler equations in two and three dimensions. The analysis indicates that minimization of pressure dependent cost functions results in Hessians whose eigenvalue distributions are identical for the full potential and the Euler equations. However the optimization problems in two and three dimensions are inherently different. While the two dimensional optimization problems are well-posed the three dimensional ones are ill-posed. Oscillations in the shape up to the smallest scale allowed by the design space can develop in the direction perpendicular to the flow, implying that a regularization is required. A natural choice of such a regularization is derived. The analysis also gives an estimate of the Hessian's condition number which implies that the problems at hand are ill-conditioned. Infinite dimensional approximations for the Hessians are constructed and preconditioners for gradient based methods are derived from these approximate Hessians.

A multiwave range test for obstacle reconstructions with unknown physical properties

NASA Astrophysics Data System (ADS)

Potthast, Roland; Schulz, Jochen

2007-08-01

We develop a new multiwave version of the range test for shape reconstruction in inverse scattering theory. The range test [R. Potthast, et al., A `range test' for determining scatterers with unknown physical properties, Inverse Problems 19(3) (2003) 533-547] has originally been proposed to obtain knowledge about an unknown scatterer when the far field pattern for only one plane wave is given. Here, we extend the method to the case of multiple waves and show that the full shape of the unknown scatterer can be reconstructed. We further will clarify the relation between the range test methods, the potential method [A. Kirsch, R. Kress, On an integral equation of the first kind in inverse acoustic scattering, in: Inverse Problems (Oberwolfach, 1986), Internationale Schriftenreihe zur Numerischen Mathematik, vol. 77, Birkhauser, Basel, 1986, pp. 93-102] and the singular sources method [R. Potthast, Point sources and multipoles in inverse scattering theory, Habilitation Thesis, Gottingen, 1999]. In particular, we propose a new version of the Kirsch-Kress method using the range test and a new approach to the singular sources method based on the range test and potential method. Numerical examples of reconstructions for all four methods are provided.

Comparing Analysis Frames for Visual Data Sets: Using Pupil Views Templates to Explore Perspectives of Learning

ERIC Educational Resources Information Center

Wall, Kate; Higgins, Steve; Remedios, Richard; Rafferty, Victoria; Tiplady, Lucy

2013-01-01

A key challenge of visual methodology is how to combine large-scale qualitative data sets with epistemologically acceptable and rigorous analysis techniques. The authors argue that a pragmatic approach drawing on ideas from mixed methods is helpful to open up the full potential of visual data. However, before one starts to "mix" the…

Analysis of Radarsat-2 Full Polarimetric Data for Forest Mapping

NASA Astrophysics Data System (ADS)

Maghsoudi, Yasser

Forests are a major natural resource of the Earth and control a wide range of environmental processes. Forests comprise a major part of the planet's plant biodiversity and have an important role in the global hydrological and biochemical cycles. Among the numerous potential applications of remote sensing in forestry, forest mapping plays a vital role for characterization of the forest in terms of species. Particularly, in Canada where forests occupy 45% of the territory, representing more than 400 million hectares of the total Canadian continental area. In this thesis, the potential of polarimetric SAR (PolSAR) Radarsat-2 data for forest mapping is investigated. This thesis has two principle objectives. First is to propose algorithms for analyzing the PolSAR image data for forest mapping. There are a wide range of SAR parameters that can be derived from PolSAR data. In order to make full use of the discriminative power offered by all these parameters, two categories of methods are proposed. The methods are based on the concept of feature selection and classifier ensemble. First, a nonparametric definition of the evaluation function is proposed and hence the methods NFS and CBFS. Second, a fast wrapper algorithm is proposed for the evaluation function in feature selection and hence the methods FWFS and FWCBFS. Finally, to incorporate the neighboring pixels information in classification an extension of the FWCBFS method i.e. CCBFS is proposed. The second objective of this thesis is to provide a comparison between leaf-on (summer) and leaf-off (fall) season images for forest mapping. Two Radarsat-2 images acquired in fine quad-polarized mode were chosen for this study. The images were collected in leaf-on and leaf-off seasons. We also test the hypothesis whether combining the SAR parameters obtained from both images can provide better results than either individual datasets. The rationale for this combination is that every dataset has some parameters which may be useful for forest mapping. To assess the potential of the proposed methods their performance have been compared with each other and with the baseline classifiers. The baseline methods include the Wishart classifier, which is a commonly used classification method in PolSAR community, as well as an SVM classifier with the full set of parameters. Experimental results showed a better performance of the leaf-off image compared to that of leaf-on image for forest mapping. It is also shown that combining leaf-off parameters with leaf-on parameters can significantly improve the classification accuracy. Also, the classification results (in terms of the overall accuracy) compared to the baseline classifiers demonstrate the effectiveness of the proposed nonparametric scheme for forest mapping.

X-ray diffraction, crystal structure, and spectral features of the optical susceptibilities of single crystals of the ternary borate oxide lead bismuth tetraoxide, PbBiBO4.

PubMed

Reshak, Ali Hussain; Kityk, I V; Auluck, S; Chen, Xuean

2009-05-14

The all-electron full-potential linearized augmented plane-wave method has been used for an ab initio theoretical study of the band structure, the spectral features of the optical susceptibilities, the density of states, and the electron charge density for PbBiBO4. Our calculations show that the valence-band maximum (VBM) and conduction-band minimum (CBM) are located at the center of the Brillouin zone, resulting in a direct energy gap of about 3.2 eV. We have synthesized the PbBiBO4 crystal by employing a conventional solid-state reaction method. The theoretical calculations in this work are based on the structure built from our measured atomic parameters. We should emphasize that the observed experimental X-ray diffraction (XRD) pattern is in good agreement with the theoretical one, confirming that our structural model is valid. Our calculated bond lengths show excellent agreement with the experimental data. This agreement is attributed to our use of full-potential calculations. The spectral features of the optical susceptibilities show a small positive uniaxial anisotropy.

Electron energy recovery system for negative ion sources

DOEpatents

Dagenhart, W.K.; Stirling, W.L.

1979-10-25

An electron energy recovery system for negative ion sources is provided. The system, employing crossed electric and magnetic fields, separates the electrons from the ions as they are extracted from the ion source plasma generator and before the ions are accelerated to their full energy. With the electric and magnetic fields oriented 90/sup 0/ to each other, the electrons remain at approximately the electrical potential at which they were generated. The electromagnetic forces cause the ions to be accelerated to the full accelerating supply voltage energy while being deflected through an angle of less than 90/sup 0/. The electrons precess out of the accelerating field region into an electron recovery region where they are collected at a small fraction of the full accelerating supply energy. It is possible, by this method, to collect > 90% of the electrons extracted along with the negative ions from a negative ion source beam at < 4% of full energy.

An improved viscid/inviscid interaction procedure for transonic flow over airfoils

NASA Technical Reports Server (NTRS)

Melnik, R. E.; Chow, R. R.; Mead, H. R.; Jameson, A.

1985-01-01

A new interacting boundary layer approach for computing the viscous transonic flow over airfoils is described. The theory includes a complete treatment of viscous interaction effects induced by the wake and accounts for normal pressure gradient effects across the boundary layer near trailing edges. The method is based on systematic expansions of the full Reynolds equation of turbulent flow in the limit of Reynolds numbers, Reynolds infinity. Procedures are developed for incorporating the local trailing edge solution into the numerical solution of the coupled full potential and integral boundary layer equations. Although the theory is strictly applicable to airfoils with cusped or nearly cusped trailing edges and to turbulent boundary layers that remain fully attached to the airfoil surface, the method was successfully applied to more general airfoils and to flows with small separation zones. Comparisons of theoretical solutions with wind tunnel data indicate the present method can accurately predict the section characteristics of airfoils including the absolute levels of drag.

Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jezierski, Andrzej, E-mail: andrzej.jezierski@ifmpan.poznan.pl; Szytuła, Andrzej

2016-02-15

The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in amore » good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0« less

Subsurface Void Characterization with 3-D Time Domain Full Waveform Tomography.

NASA Astrophysics Data System (ADS)

Nguyen, T. D.

2017-12-01

A new three dimensional full waveform inversion (3-D FWI) method is presented for subsurface site characterization at engineering scales (less than 30 m in depth). The method is based on a solution of 3-D elastic wave equations for forward modeling, and a cross-adjoint gradient approach for model updating. The staggered-grid finite-difference technique is used to solve the wave equations, together with implementation of the perfectly matched layer condition for boundary truncation. The gradient is calculated from the forward and backward wavefields. Reversed-in-time displacement residuals are induced as multiple sources at all receiver locations for the backward wavefield. The capability of the presented FWI method is tested on both synthetic and field experimental datasets. The test configuration uses 96 receivers and 117 shots at equal spacing (Fig 1). The inversion results from synthetic data show the ability of characterizing variable low- and high-velocity layers with embedded void (Figs 2-3). The synthetic study shows good potential for detection of voids and abnormalities in the field.

A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves

NASA Astrophysics Data System (ADS)

Giner, Emmanuel; Angeli, Celestino; Garniron, Yann; Scemama, Anthony; Malrieu, Jean-Paul

2017-06-01

The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorski-Mokhorst expansion using individual Slater determinants as perturbers. Thanks to this choice of perturbers, an effective Hamiltonian may be built, allowing for the dressing of the Hamiltonian matrix within the reference space, assumed here to be a CAS-CI. Such a formulation accounts then for the coupling between the static and dynamic correlation effects. With our new definition of zeroth-order energies, these two approaches are strictly size-extensive provided that local orbitals are used, as numerically illustrated here and formally demonstrated in the Appendix. Also, the present formalism allows for the factorization of all double excitation operators, just as in internally contracted approaches, strongly reducing the computational cost of these two approaches with respect to other determinant-based perturbation theories. The accuracy of these methods has been investigated on ground-state potential curves up to full dissociation limits for a set of six molecules involving single, double, and triple bond breaking together with an excited state calculation. The spectroscopic constants obtained with the present methods are found to be in very good agreement with the full configuration interaction results. As the present formalism does not use any parameter or numerically unstable operation, the curves obtained with the two methods are smooth all along the dissociation path.

Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

NASA Astrophysics Data System (ADS)

Doi, Shotaro; Akai, Hisazumi

2014-03-01

Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

Impact Testing of Composites for Aircraft Engine Fan Cases

NASA Technical Reports Server (NTRS)

Roberts, Gary D.; Revilock, Duane M.; Binienda, Wieslaw K.; Nie, Walter Z.; Mackenzie, S. Ben; Todd, Kevin B.

2001-01-01

Before composite materials can be considered for use in the fan case of a commercial jet engine, the performance of a composite structure under blade-out loads needs to be demonstrated. The objective of this program is to develop an efficient test and analysis method for evaluating potential composite case concepts. Ballistic impact tests were performed on laminated glass/epoxy composites in order to identify potential failure modes and to provide data for analysis. Flat 7x7 in. panels were impacted with cylindrical titanium projectiles, and 15 in. diameter half-rings were impacted with wedge-shaped titanium projectiles. Composite failure involved local fiber fracture as well as tearing and delamination on a larger scale. A 36 in. diameter full-ring subcomponent was proposed for larger scale testing. Explicit, transient, finite element analyses were used to evaluate impact dynamics and subsequent global deformation for the proposed full-ring subcomponent test. Analyses on half-ring and quarter ring configurations indicated that less expensive smaller scale tests could be used to screen potential composite concepts when evaluation of local impact damage is the primary concern.

Updated users' guide for TAWFIVE with multigrid

NASA Technical Reports Server (NTRS)

Melson, N. Duane; Streett, Craig L.

1989-01-01

A program for the Transonic Analysis of a Wing and Fuselage with Interacted Viscous Effects (TAWFIVE) was improved by the incorporation of multigrid and a method to specify lift coefficient rather than angle-of-attack. A finite volume full potential multigrid method is used to model the outer inviscid flow field. First order viscous effects are modeled by a 3-D integral boundary layer method. Both turbulent and laminar boundary layers are treated. Wake thickness effects are modeled using a 2-D strip method. A brief discussion of the engineering aspects of the program is given. The input, output, and use of the program are covered in detail. Sample results are given showing the effects of boundary layer corrections and the capability of the lift specification method.

Airframe noise: A design and operating problem

NASA Technical Reports Server (NTRS)

Hardin, J. C.

1976-01-01

A critical assessment of the state of the art in airframe noise is presented. Full-scale data on the intensity, spectra, and directivity of this noise source are evaluated in light of the comprehensive theory developed by Ffowcs Williams and Hawkings. Vibration of panels on the aircraft is identified as a possible additional source of airframe noise. The present understanding and methods for prediction of other component sources - airfoils, struts, and cavities - are discussed. Operating problems associated with airframe noise as well as potential design methods for airframe noise reduction are identified.

Role of modified Becke-Johnson potential in computation of electronic and optical properties of mixed crystals CdxZn1-xSe

NASA Astrophysics Data System (ADS)

Talreja, Sonal; Ahuja, B. L.

2015-08-01

Electronic and optical properties of CdxZn1-xSe (x = 0, 0.25, 0.5, 0.75, 1) compounds are investigated using the first-principles full potential linearized augmented plane wave method. In particular, we have used modified version of the exchange potential of Becke and Johnson, so called mBJ potential. We have discussed the energy bands, density of states, and optical properties such as dielectric constants, refractive indices, reflection spectra, extinction coefficients of all the CdxZn1-xSe compounds. Our mBJ potential based data are found to be in excellent agreement with the available experimental data, which unambiguously validates the applicability of orbital independent exchange-correlation potential in mixed semiconductor crystals. The optical properties are discussed in terms of applicability of Cd-Zn-Se system in light-emitting diodes, UV detectors and filters, etc.

Underpotential deposition-mediated layer-by-layer growth of thin films

DOEpatents

Wang, Jia Xu; Adzic, Radoslav R.

2015-05-19

A method of depositing contiguous, conformal submonolayer-to-multilayer thin films with atomic-level control is described. The process involves the use of underpotential deposition of a first element to mediate the growth of a second material by overpotential deposition. Deposition occurs between a potential positive to the bulk deposition potential for the mediating element where a full monolayer of mediating element forms, and a potential which is less than, or only slightly greater than, the bulk deposition potential of the material to be deposited. By cycling the applied voltage between the bulk deposition potential for the mediating element and the material to be deposited, repeated desorption/adsorption of the mediating element during each potential cycle can be used to precisely control film growth on a layer-by-layer basis. This process is especially suitable for the formation of a catalytically active layer on core-shell particles for use in energy conversion devices such as fuel cells.

Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory

PubMed Central

Fowler, Nicholas J.; Blanford, Christopher F.

2017-01-01

Abstract Blue copper proteins, such as azurin, show dramatic changes in Cu2+/Cu+ reduction potential upon mutation over the full physiological range. Hence, they have important functions in electron transfer and oxidation chemistry and have applications in industrial biotechnology. The details of what determines these reduction potential changes upon mutation are still unclear. Moreover, it has been difficult to model and predict the reduction potential of azurin mutants and currently no unique procedure or workflow pattern exists. Furthermore, high‐level computational methods can be accurate but are too time consuming for practical use. In this work, a novel approach for calculating reduction potentials of azurin mutants is shown, based on a combination of continuum electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights the factors contributing to the reduction potential change. Finally, reduction potentials are predicted for a series of 124 new mutants that have not yet been investigated experimentally. Several mutants are identified that are located well over 10 Å from the copper center that change the reduction potential by more than 85 mV. The work shows that secondary coordination sphere mutations mostly lead to long‐range electrostatic changes and hence can be modeled accurately with continuum electrostatics. PMID:28815759

Surface calculations with asymptotically long-ranged potentials in the full-potential linearized augmented plane-wave method

NASA Astrophysics Data System (ADS)

Ye, Lin-Hui

2015-09-01

Although the supercell method has been widely used for surface calculations, it only works well with short-ranged potentials, but meets difficulty when the potential decays very slowly into the vacuum. Unfortunately, the exact exchange-correlation potential of the density functional theory is asymptotically long ranged, and therefore is not easily handled by use of supercells. This paper illustrates that the authentic slab geometry, another technique for surface calculations, is not affected by this issue: It works equally well with both short- and long-ranged potentials, with the computational cost and the convergence speed being essentially the same. Using the asymptotically long-ranged Becke-Roussel'89 exchange potential as an example, we have calculated six surfaces of various types. We found that accurate potential values can be obtained even in extremely low density regions of more than 100 Å away from the surface. This high performance allows us to explore the asymptotic region, and prove with clean numerical evidence that the Becke-Roussel'89 potential satisfies the correct asymptotic behavior for slab surfaces, as it does for finite systems. Our finding further implies that the Slater component of the exact exchange optimized effective potential is responsible for the asymptotic behavior, not only for jellium slabs, but for slabs of any type. The Becke-Roussel'89 potential may therefore be used to build asymptotically correct model exchange potentials applicable to both finite systems and slab surfaces.

Designing optimal cell factories: integer programming couples elementary mode analysis with regulation

PubMed Central

2012-01-01

Background Elementary mode (EM) analysis is ideally suited for metabolic engineering as it allows for an unbiased decomposition of metabolic networks in biologically meaningful pathways. Recently, constrained minimal cut sets (cMCS) have been introduced to derive optimal design strategies for strain improvement by using the full potential of EM analysis. However, this approach does not allow for the inclusion of regulatory information. Results Here we present an alternative, novel and simple method for the prediction of cMCS, which allows to account for boolean transcriptional regulation. We use binary linear programming and show that the design of a regulated, optimal metabolic network of minimal functionality can be formulated as a standard optimization problem, where EM and regulation show up as constraints. We validated our tool by optimizing ethanol production in E. coli. Our study showed that up to 70% of the predicted cMCS contained non-enzymatic, non-annotated reactions, which are difficult to engineer. These cMCS are automatically excluded by our approach utilizing simple weight functions. Finally, due to efficient preprocessing, the binary program remains computationally feasible. Conclusions We used integer programming to predict efficient deletion strategies to metabolically engineer a production organism. Our formulation utilizes the full potential of cMCS but adds additional flexibility to the design process. In particular our method allows to integrate regulatory information into the metabolic design process and explicitly favors experimentally feasible deletions. Our method remains manageable even if millions or potentially billions of EM enter the analysis. We demonstrated that our approach is able to correctly predict the most efficient designs for ethanol production in E. coli. PMID:22898474

A Computational and Experimental Study of Nonlinear Aspects of Induced Drag

NASA Technical Reports Server (NTRS)

Smith, Stephen C.

1996-01-01

Despite the 80-year history of classical wing theory, considerable research has recently been directed toward planform and wake effects on induced drag. Nonlinear interactions between the trailing wake and the wing offer the possibility of reducing drag. The nonlinear effect of compressibility on induced drag characteristics may also influence wing design. This thesis deals with the prediction of these nonlinear aspects of induced drag and ways to exploit them. A potential benefit of only a few percent of the drag represents a large fuel savings for the world's commercial transport fleet. Computational methods must be applied carefully to obtain accurate induced drag predictions. Trefftz-plane drag integration is far more reliable than surface pressure integration, but is very sensitive to the accuracy of the force-free wake model. The practical use of Trefftz plane drag integration was extended to transonic flow with the Tranair full-potential code. The induced drag characteristics of a typical transport wing were studied with Tranair, a full-potential method, and A502, a high-order linear panel method to investigate changes in lift distribution and span efficiency due to compressibility. Modeling the force-free wake is a nonlinear problem, even when the flow governing equation is linear. A novel method was developed for computing the force-free wake shape. This hybrid wake-relaxation scheme couples the well-behaved nature of the discrete vortex wake with viscous-core modeling and the high-accuracy velocity prediction of the high-order panel method. The hybrid scheme produced converged wake shapes that allowed accurate Trefftz-plane integration. An unusual split-tip wing concept was studied for exploiting nonlinear wake interaction to reduced induced drag. This design exhibits significant nonlinear interactions between the wing and wake that produced a 12% reduction in induced drag compared to an equivalent elliptical wing at a lift coefficient of 0.7. The performance of the split-tip wing was also investigated by wing tunnel experiments. Induced drag was determined from force measurements by subtracting the estimated viscous drag, and from an analytical drag-decomposition method using a wake survey. The experimental results confirm the computational prediction.

Nonlocal integrable PDEs from hierarchies of symmetry laws: The example of Pohlmeyer-Lund-Regge equation and its reflectionless potential solutions

NASA Astrophysics Data System (ADS)

Demontis, F.; Ortenzi, G.; van der Mee, C.

2018-04-01

By following the ideas presented by Fukumoto and Miyajima in Fukumoto and Miyajima (1996) we derive a generalized method for constructing integrable nonlocal equations starting from any bi-Hamiltonian hierarchy supplied with a recursion operator. This construction provides the right framework for the application of the full machinery of the inverse scattering transform. We pay attention to the Pohlmeyer-Lund-Regge equation coming from the nonlinear Schrödinger hierarchy and construct the formula for the reflectionless potential solutions which are generalizations of multi-solitons. Some explicit examples are discussed.

Self-consistent-field KKR-CPA calculations in the atomic-sphere approximations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, P.P. Gonis, A.; de Fontaine, D.

1991-12-03

We present a formulation of the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-sphere approximations (ASA). This KKR-ASA-CPA represents the first step toward the implementation of a full cell potential CPA, and combines the accuracy of the KKR-CPA method with the flexibility of treating complex crystal structures. The accuracy of this approach has been tested by comparing the self-consistent-field (SCF) KKR-ASA-CPA calculations of Cu-Pd alloys with experimental results and previous SCF-KKR-CPA calculations.

Results-driven approach to improving quality and productivity

Treesearch

John Dramm

2000-01-01

Quality control (QC) programs do not often realize their full potential. Elaborate and expensive QC programs can easily get side tracked by the process of building a program with promises of “Someday, this will all pay off.” Training employees in QC methods is no guarantee that quality will improve. Several documented cases show that such activity-centered efforts...

Bioluminescence-Based Method for Measuring Assimilable Organic Carbon in Pretreatment Water for Reverse Osmosis Membrane Desalination ▿

PubMed Central

Weinrich, Lauren A.; Schneider, Orren D.; LeChevallier, Mark W.

2011-01-01

A bioluminescence-based assimilable organic carbon (AOC) test was developed for determining the biological growth potential of seawater within the reverse osmosis desalination pretreatment process. The test uses Vibrio harveyi, a marine organism that exhibits constitutive luminescence and is nutritionally robust. AOC was measured in both a pilot plant and a full-scale desalination plant pretreatment. PMID:21148685

Using the Internal Rate of Return Method to Consider the Potential Degree Offerings of a Liberal Arts College

ERIC Educational Resources Information Center

Doss, D. Adrian; Troxel, Stacy; Sumrall, Bill

2010-01-01

This paper considered the case of a liberal arts institution of higher learning that is hoping to improve its market competitiveness through the addition of either a graduate certificate program in human resources or the addition of a full graduate degree in human resources. An examination of internal rate of return financial value capital…

Transonic Wing Shape Optimization Using a Genetic Algorithm

NASA Technical Reports Server (NTRS)

Holst, Terry L.; Pulliam, Thomas H.; Kwak, Dochan (Technical Monitor)

2002-01-01

A method for aerodynamic shape optimization based on a genetic algorithm approach is demonstrated. The algorithm is coupled with a transonic full potential flow solver and is used to optimize the flow about transonic wings including multi-objective solutions that lead to the generation of pareto fronts. The results indicate that the genetic algorithm is easy to implement, flexible in application and extremely reliable.

Evaluating the potential of a novel dual heat-pulse sensor to measure volumetric water use in grapevines under a range of flow conditions

USDA-ARS?s Scientific Manuscript database

The aim of this study was to validate dual sap flow sensors that combine two heat pulse techniques to measure volumetric water use over the full range of sap flows found in grapevines. The heat ratio method (HRM), which works well at measuring low and reverse flows, was combined with the compensati...

Ionization potential for the 1s{sup 2}2s{sup 2} of berylliumlike systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chung, K.T.; Zhu, X.W.; Wang, Z.W.

1993-05-01

The 1s{sup 2}2s{sup 2}, ground state energies of beryllium- like systems are calculated with a full-core plus correlation method. A partial saturation of basis functions method is used to extrapolated a better nonrelativistic energy. The 1s{sup 2}2s{sup 2} ionization potentials are calculated by including the relativistic corrections, mass polarization and QED effects. These results are compared with the existing theoretical and experimental data in the literature. The predicted BeI, CIII, NIV, and OV ionization potentials are within the quoted experimental error. Our result for FVI, 1267606.7 cm{sup -1}, supports the recent experiment of Engstrom, 1267606(2) cm{sup -1}, over the datummore » in the existing data tables. The predicted specific mass polarization contribution to the ionization potential for BeI, 0.00688 a.u., agrees with the 0.00674(100) a.u. from the experiment of Wen. Using the calculated results of Z=4-10, 15, and 20, we extrapolated the results for other Z systems up to Z=25 for which the ionization potentials are not explicitly computed.« less

Numerical study of the effects of icing on viscous flow over wings

NASA Technical Reports Server (NTRS)

Sankar, L. N.

1994-01-01

An improved hybrid method for computing unsteady compressible viscous flows is presented. This method divides the computational domain into two zones. In the outer zone, the unsteady full-potential equation (FPE) is solved. In the inner zone, the Navier-Stokes equations are solved using a diagonal form of an alternating-direction implicit (ADI) approximate factorization procedure. The two zones are tightly coupled so that steady and unsteady flows may be efficiently solved. Characteristic-based viscous/inviscid interface boundary conditions are employed to avoid spurious reflections at that interface. The resulting CPU times are less than 60 percent of that required for a full-blown Navier-Stokes analysis for steady flow applications and about 60 percent of the Navier-Stokes CPU times for unsteady flows in non-vector processing machines. Applications of the method are presented for a rectangular NACA 0012 wing in low subsonic steady flow at moderate and high angles of attack, and for an F-5 wing in steady and unsteady subsonic and transonic flows. Steady surface pressures are in very good agreement with experimental data and are essentially identical to Navier-Stokes predictions. Density contours show that shocks cross the viscous/inviscid interface smoothly, so that the accuracy of full Navier-Stokes equations can be retained with a significant savings in computational time.

Lessening the Effects of Projection for Line-of-Sight Magnetic Field Data

NASA Astrophysics Data System (ADS)

Leka, K. D.; Barnes, Graham; Wagner, Eric

2016-05-01

A method for treating line-of-sight magnetic field data (Blos) is developed for the goal of reconstructing the radially-directed component (Br) of the solar photospheric magnetic field. The latter is generally the desired quantity for use as a boundary for modeling efforts and observational interpretation of the surface field, but the two are only equivalent where the viewing angle is exactly zero (μ=1.0). A common approximation known as the "μ-correction", which assumes all photospheric field to be radial, is compared to a method which invokes a potential field constructed to match the observed Blos (Alissandrakis 1981; Sakurai 1982), from which the potential field radial field component (Brpot) is recovered.We compare this treatment of Blos data to the radial component derived from SDO/HMI full-disk vector magnetograms as the "ground truth", and discuss the implications for data analysis and modeling efforts. In regions that are truly dominated by radial field, the μ-correction performs acceptably if not better than the potential-field approach. However, for any solar structure which includes horizontal fields, i.e. active regions, the potential-field method better recovers magnetic neutral line location and the inferred strength of the radial field.This work was made possible through contracts with NASA, NSF, and NOAA/SBIR.

The Effects of the Critical Ice Accretion on Airfoil and Wing Performance

NASA Technical Reports Server (NTRS)

Selig, Michael S.; Bragg, Michael B.; Saeed, Farooq

1998-01-01

In support of the NASA Lewis Modern Airfoils Ice Accretion Test Program, the University of Illinois at Urbana-Champaign provided expertise in airfoil design and aerodynamic analysis to determine the aerodynamic effect of ice accretion on modern airfoil sections. The effort has concentrated on establishing a design/testing methodology for "hybrid airfoils" or "sub-scale airfoils," that is, airfoils having a full-scale leading edge together with a specially designed and foreshortened aft section. The basic approach of using a full-scale leading edge with a foreshortened aft section was considered to a limited extent over 40 years ago. However, it was believed that the range of application of the method had not been fully exploited. Thus a systematic study was being undertaken to investigate and explore the range of application of the method so as to determine its overall potential.

Spatial coherence effect on layer thickness determination in narrowband full-field optical coherence tomography.

PubMed

Safrani, Avner; Abdulhalim, Ibrahim

2011-06-20

Longitudinal spatial coherence (LSC) is determined by the spatial frequency content of an optical beam. The use of lenses with a high numerical aperture (NA) in full-field optical coherence tomography and a narrowband light source makes the LSC length much shorter than the temporal coherence length, hence suggesting that high-resolution 3D images of biological and multilayered samples can be obtained based on the low LSC. A simplified model is derived, supported by experimental results, which describes the expected interference output signal of multilayered samples when high-NA lenses are used together with a narrowband light source. An expression for the correction factor for the layer thickness determination is found valid for high-NA objectives. Additionally, the method was applied to a strongly scattering layer, demonstrating the potential of this method for high-resolution imaging of scattering media.

Selected inversion as key to a stable Langevin evolution across the QCD phase boundary

NASA Astrophysics Data System (ADS)

Bloch, Jacques; Schenk, Olaf

2018-03-01

We present new results of full QCD at nonzero chemical potential. In PRD 92, 094516 (2015) the complex Langevin method was shown to break down when the inverse coupling decreases and enters the transition region from the deconfined to the confined phase. We found that the stochastic technique used to estimate the drift term can be very unstable for indefinite matrices. This may be avoided by using the full inverse of the Dirac operator, which is, however, too costly for four-dimensional lattices. The major breakthrough in this work was achieved by realizing that the inverse elements necessary for the drift term can be computed efficiently using the selected inversion technique provided by the parallel sparse direct solver package PARDISO. In our new study we show that no breakdown of the complex Langevin method is encountered and that simulations can be performed across the phase boundary.

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions.

PubMed

Tishchenko, Oksana; Truhlar, Donald G

2010-02-28

This paper describes and illustrates a way to construct multidimensional representations of reactive potential energy surfaces (PESs) by a multiconfiguration Shepard interpolation (MCSI) method based only on gradient information, that is, without using any Hessian information from electronic structure calculations. MCSI, which is called multiconfiguration molecular mechanics (MCMM) in previous articles, is a semiautomated method designed for constructing full-dimensional PESs for subsequent dynamics calculations (classical trajectories, full quantum dynamics, or variational transition state theory with multidimensional tunneling). The MCSI method is based on Shepard interpolation of Taylor series expansions of the coupling term of a 2 x 2 electronically diabatic Hamiltonian matrix with the diagonal elements representing nonreactive analytical PESs for reactants and products. In contrast to the previously developed method, these expansions are truncated in the present version at the first order, and, therefore, no input of electronic structure Hessians is required. The accuracy of the interpolated energies is evaluated for two test reactions, namely, the reaction OH+H(2)-->H(2)O+H and the hydrogen atom abstraction from a model of alpha-tocopherol by methyl radical. The latter reaction involves 38 atoms and a 108-dimensional PES. The mean unsigned errors averaged over a wide range of representative nuclear configurations (corresponding to an energy range of 19.5 kcal/mol in the former case and 32 kcal/mol in the latter) are found to be within 1 kcal/mol for both reactions, based on 13 gradients in one case and 11 in the other. The gradient-based MCMM method can be applied for efficient representations of multidimensional PESs in cases where analytical electronic structure Hessians are too expensive or unavailable, and it provides new opportunities to employ high-level electronic structure calculations for dynamics at an affordable cost.

Signal sequence and keyword trap in silico for selection of full-length human cDNAs encoding secretion or membrane proteins from oligo-capped cDNA libraries.

PubMed

Otsuki, Tetsuji; Ota, Toshio; Nishikawa, Tetsuo; Hayashi, Koji; Suzuki, Yutaka; Yamamoto, Jun-ichi; Wakamatsu, Ai; Kimura, Kouichi; Sakamoto, Katsuhiko; Hatano, Naoto; Kawai, Yuri; Ishii, Shizuko; Saito, Kaoru; Kojima, Shin-ichi; Sugiyama, Tomoyasu; Ono, Tetsuyoshi; Okano, Kazunori; Yoshikawa, Yoko; Aotsuka, Satoshi; Sasaki, Naokazu; Hattori, Atsushi; Okumura, Koji; Nagai, Keiichi; Sugano, Sumio; Isogai, Takao

2005-01-01

We have developed an in silico method of selection of human full-length cDNAs encoding secretion or membrane proteins from oligo-capped cDNA libraries. Fullness rates were increased to about 80% by combination of the oligo-capping method and ATGpr, software for prediction of translation start point and the coding potential. Then, using 5'-end single-pass sequences, cDNAs having the signal sequence were selected by PSORT ('signal sequence trap'). We also applied 'secretion or membrane protein-related keyword trap' based on the result of BLAST search against the SWISS-PROT database for the cDNAs which could not be selected by PSORT. Using the above procedures, 789 cDNAs were primarily selected and subjected to full-length sequencing, and 334 of these cDNAs were finally selected as novel. Most of the cDNAs (295 cDNAs: 88.3%) were predicted to encode secretion or membrane proteins. In particular, 165(80.5%) of the 205 cDNAs selected by PSORT were predicted to have signal sequences, while 70 (54.2%) of the 129 cDNAs selected by 'keyword trap' preserved the secretion or membrane protein-related keywords. Many important cDNAs were obtained, including transporters, receptors, and ligands, involved in significant cellular functions. Thus, an efficient method of selecting secretion or membrane protein-encoding cDNAs was developed by combining the above four procedures.

System dynamic simulation: A new method in social impact assessment (SIA)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karami, Shobeir, E-mail: shobeirkarami@gmail.com; Karami, Ezatollah, E-mail: ekarami@shirazu.ac.ir; Buys, Laurie, E-mail: l.buys@qut.edu.au

Many complex social questions are difficult to address adequately with conventional methods and techniques, due to the complicated dynamics, and hard to quantify social processes. Despite these difficulties researchers and practitioners have attempted to use conventional methods not only in evaluative modes but also in predictive modes to inform decision making. The effectiveness of SIAs would be increased if they were used to support the project design processes. This requires deliberate use of lessons from retrospective assessments to inform predictive assessments. Social simulations may be a useful tool for developing a predictive SIA method. There have been limited attempts tomore » develop computer simulations that allow social impacts to be explored and understood before implementing development projects. In light of this argument, this paper aims to introduce system dynamic (SD) simulation as a new predictive SIA method in large development projects. We propose the potential value of the SD approach to simulate social impacts of development projects. We use data from the SIA of Gareh-Bygone floodwater spreading project to illustrate the potential of SD simulation in SIA. It was concluded that in comparison to traditional SIA methods SD simulation can integrate quantitative and qualitative inputs from different sources and methods and provides a more effective and dynamic assessment of social impacts for development projects. We recommend future research to investigate the full potential of SD in SIA in comparing different situations and scenarios.« less

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH{sub 4} system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jun, E-mail: jli15@cqu.edu.cn, E-mail: zhangdh@dicp.ac.cn; Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131; Chen, Jun

2015-05-28

We report a permutationally invariant global potential energy surface (PES) for the H + CH{sub 4} system based on ∼63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (J{sub tot} = 0) including themore » abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES [Chin. J. Chem. Phys. 27, 373 (2014)].« less

Full-text publication of abstract-presented work in sport and exercise psychology

PubMed Central

Warden, Stuart

2018-01-01

Objectives Meetings promote information sharing, but do not enable full dissemination of details. A systematic search was conducted for abstracts presented at the 2010 and 2011 Association of Applied Sport Psychology Annual Conferences to determine the full-text dissemination rate of work presented in abstract form and investigate factors influencing this rate. Methods Systematic searches were sequentially conducted to determine whether the abstract-presented work had been published in full-text format in the 5 years following presentation. If a potential full-text publication was identified, information from the conference abstract (eg, results, number of participants in the sample(s), measurement tools used and so on) was compared with the full text to ensure the two entities represented the same body of work. Abstract factors of interest were assessed using logistic regression. Results Ninety-four out of 423 presented abstracts (22.2%) were published in full text. Odds of full-text publication increased if the abstract was from an international institution, presented in certain conference sections or presented as a lecture. Conclusion Those attending professional conferences should be cautious when translating data presented at conferences into their applied work because of the low rate of peer-reviewed and full-text publication of the information. PMID:29629187

Selecting land-based mitigation practices to reduce GHG emissions from the rural land use sector: a case study of North East Scotland.

PubMed

Feliciano, Diana; Hunter, Colin; Slee, Bill; Smith, Pete

2013-05-15

The Climate Change (Scotland) Act 2009 commits Scotland to reduce GHG emissions by at least 42% by 2020 and 80% by 2050, from 1990 levels. According to the Climate Change Delivery Plan, the desired emission reduction for the rural land use sector (agriculture and other land uses) is 21% compared to 1990, or 10% compared to 2006 levels. In 2006, in North East Scotland, gross greenhouse gas (GHG) emissions from rural land uses were about 1599 ktCO2e. Thus, to achieve a 10% reduction in 2020 relative to 2006, emissions would have to decrease to about 1440 ktCO2e. This study developed a methodology to help selecting land-based practices to mitigate GHG emissions at the regional level. The main criterion used was the "full" mitigation potential of each practice. A mix of methods was used to undertake this study, namely a literature review and quantitative estimates. The mitigation practice that offered greatest "full" mitigation potential (≈66% reduction by 2020 relative to 2006) was woodland planting with Sitka spruce. Several barriers, such as economic, social, political and institutional, affect the uptake of mitigation practices in the region. Consequently the achieved mitigation potential of a practice may be lower than its "full" mitigation potential. Surveys and focus groups, with relevant stakeholders, need to be undertaken to assess the real area where mitigation practices can be implemented and the best way to overcome the barriers for their implementation. Copyright © 2013 Elsevier Ltd. All rights reserved.

Challenges in predicting climate change impacts on pome fruit phenology

NASA Astrophysics Data System (ADS)

Darbyshire, Rebecca; Webb, Leanne; Goodwin, Ian; Barlow, E. W. R.

2014-08-01

Climate projection data were applied to two commonly used pome fruit flowering models to investigate potential differences in predicted full bloom timing. The two methods, fixed thermal time and sequential chill-growth, produced different results for seven apple and pear varieties at two Australian locations. The fixed thermal time model predicted incremental advancement of full bloom, while results were mixed from the sequential chill-growth model. To further investigate how the sequential chill-growth model reacts under climate perturbed conditions, four simulations were created to represent a wider range of species physiological requirements. These were applied to five Australian locations covering varied climates. Lengthening of the chill period and contraction of the growth period was common to most results. The relative dominance of the chill or growth component tended to predict whether full bloom advanced, remained similar or was delayed with climate warming. The simplistic structure of the fixed thermal time model and the exclusion of winter chill conditions in this method indicate it is unlikely to be suitable for projection analyses. The sequential chill-growth model includes greater complexity; however, reservations in using this model for impact analyses remain. The results demonstrate that appropriate representation of physiological processes is essential to adequately predict changes to full bloom under climate perturbed conditions with greater model development needed.

Understanding disciplinary vocabularies using a full-text enabled domain-independent term extraction approach.

PubMed

Yan, Erjia; Williams, Jake; Chen, Zheng

2017-01-01

Publication metadata help deliver rich analyses of scholarly communication. However, research concepts and ideas are more effectively expressed through unstructured fields such as full texts. Thus, the goals of this paper are to employ a full-text enabled method to extract terms relevant to disciplinary vocabularies, and through them, to understand the relationships between disciplines. This paper uses an efficient, domain-independent term extraction method to extract disciplinary vocabularies from a large multidisciplinary corpus of PLoS ONE publications. It finds a power-law pattern in the frequency distributions of terms present in each discipline, indicating a semantic richness potentially sufficient for further study and advanced analysis. The salient relationships amongst these vocabularies become apparent in application of a principal component analysis. For example, Mathematics and Computer and Information Sciences were found to have similar vocabulary use patterns along with Engineering and Physics; while Chemistry and the Social Sciences were found to exhibit contrasting vocabulary use patterns along with the Earth Sciences and Chemistry. These results have implications to studies of scholarly communication as scholars attempt to identify the epistemological cultures of disciplines, and as a full text-based methodology could lead to machine learning applications in the automated classification of scholarly work according to disciplinary vocabularies.

Understanding disciplinary vocabularies using a full-text enabled domain-independent term extraction approach

PubMed Central

Williams, Jake; Chen, Zheng

2017-01-01

Publication metadata help deliver rich analyses of scholarly communication. However, research concepts and ideas are more effectively expressed through unstructured fields such as full texts. Thus, the goals of this paper are to employ a full-text enabled method to extract terms relevant to disciplinary vocabularies, and through them, to understand the relationships between disciplines. This paper uses an efficient, domain-independent term extraction method to extract disciplinary vocabularies from a large multidisciplinary corpus of PLoS ONE publications. It finds a power-law pattern in the frequency distributions of terms present in each discipline, indicating a semantic richness potentially sufficient for further study and advanced analysis. The salient relationships amongst these vocabularies become apparent in application of a principal component analysis. For example, Mathematics and Computer and Information Sciences were found to have similar vocabulary use patterns along with Engineering and Physics; while Chemistry and the Social Sciences were found to exhibit contrasting vocabulary use patterns along with the Earth Sciences and Chemistry. These results have implications to studies of scholarly communication as scholars attempt to identify the epistemological cultures of disciplines, and as a full text-based methodology could lead to machine learning applications in the automated classification of scholarly work according to disciplinary vocabularies. PMID:29186141

Complete polarization characterization of single plasmonic nanoparticle enabled by a novel Dark-field Mueller matrix spectroscopy system

PubMed Central

Chandel, Shubham; Soni, Jalpa; Ray, Subir kumar; Das, Anwesh; Ghosh, Anirudha; Raj, Satyabrata; Ghosh, Nirmalya

2016-01-01

Information on the polarization properties of scattered light from plasmonic systems are of paramount importance due to fundamental interest and potential applications. However, such studies are severely compromised due to the experimental difficulties in recording full polarization response of plasmonic nanostructures. Here, we report on a novel Mueller matrix spectroscopic system capable of acquiring complete polarization information from single isolated plasmonic nanoparticle/nanostructure. The outstanding issues pertaining to reliable measurements of full 4 × 4 spectroscopic scattering Mueller matrices from single nanoparticle/nanostructures are overcome by integrating an efficient Mueller matrix measurement scheme and a robust eigenvalue calibration method with a dark-field microscopic spectroscopy arrangement. Feasibility of quantitative Mueller matrix polarimetry and its potential utility is illustrated on a simple plasmonic system, that of gold nanorods. The demonstrated ability to record full polarization information over a broad wavelength range and to quantify the intrinsic plasmon polarimetry characteristics via Mueller matrix inverse analysis should lead to a novel route towards quantitative understanding, analysis/interpretation of a number of intricate plasmonic effects and may also prove useful towards development of polarization-controlled novel sensing schemes. PMID:27212687

Three-dimensional full waveform inversion of short-period teleseismic wavefields based upon the SEM-DSM hybrid method

NASA Astrophysics Data System (ADS)

Monteiller, Vadim; Chevrot, Sébastien; Komatitsch, Dimitri; Wang, Yi

2015-08-01

We present a method for high-resolution imaging of lithospheric structures based on full waveform inversion of teleseismic waveforms. We model the propagation of seismic waves using our recently developed direct solution method/spectral-element method hybrid technique, which allows us to simulate the propagation of short-period teleseismic waves through a regional 3-D model. We implement an iterative quasi-Newton method based upon the L-BFGS algorithm, where the gradient of the misfit function is computed using the adjoint-state method. Compared to gradient or conjugate-gradient methods, the L-BFGS algorithm has a much faster convergence rate. We illustrate the potential of this method on a synthetic test case that consists of a crustal model with a crustal discontinuity at 25 km depth and a sharp Moho jump. This model contains short- and long-wavelength heterogeneities along the lateral and vertical directions. The iterative inversion starts from a smooth 1-D model derived from the IASP91 reference Earth model. We invert both radial and vertical component waveforms, starting from long-period signals filtered at 10 s and gradually decreasing the cut-off period down to 1.25 s. This multiscale algorithm quickly converges towards a model that is very close to the true model, in contrast to inversions involving short-period waveforms only, which always get trapped into a local minimum of the cost function.

An entropy and viscosity corrected potential method for rotor performance prediction

NASA Technical Reports Server (NTRS)

Bridgeman, John O.; Strawn, Roger C.; Caradonna, Francis X.

1988-01-01

An unsteady Full-Potential Rotor code (FPR) has been enhanced with modifications directed at improving its drag prediction capability. The shock generated entropy has been included to provide solutions comparable to the Euler equations. A weakly interacted integral boundary layer has also been coupled to FPR in order to estimate skin-friction drag. Pressure distributions, shock positions, and drag comparisons are made with various data sets derived from two-dimensional airfoil, hovering, and advancing high speed rotor tests. In all these comparisons, the effect of the nonisentropic modification improves (i.e., weakens) the shock strength and wave drag. In addition, the boundary layer method yields reasonable estimates of skin-friction drag. Airfoil drag and hover torque data comparisons are excellent, as are predicted shock strength and positions for a high speed advancing rotor.

A study of the stress wave factor technique for the characterization of composite materials

NASA Technical Reports Server (NTRS)

Govada, A. K.; Duke, J. C., Jr.; Henneke, E. G., II; Stinchcomb, W. W.

1985-01-01

This study has investigated the potential of the Stress Wave Factor as an NDT technique for thin composite laminates. The conventional SWF and an alternate method for quantifying the SWF were investigated. Agreement between the initial SWF number, ultrasonic C-scan, inplane displacements as obtained by full field moire interferometry, and the failure location have been observed. The SWF number was observed to be the highest when measured along the fiber direction and the lowest when measured across the fibers. The alternate method for quantifying the SWF used square root of the zeroth moment (square root of M sub o) of the frequency spectrum of the received signal as a quantitative parameter. From this study it therefore appears that the stress wave factor has an excellent potential to monitor damage development in thin composite laminates.

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO).

PubMed

Li, Jun; Carter, Stuart; Bowman, Joel M; Dawes, Richard; Xie, Daiqian; Guo, Hua

2014-07-03

The ro-vibrational spectrum of the simplest Criegee intermediate (CH2OO) has been determined quantum mechanically based on nine-dimensional potential energy and dipole surfaces for its ground electronic state. The potential energy surface is fitted to more than 50 000 high-level ab initio points with a root-mean-square error of 25 cm(-1), using a recently proposed permutation invariant polynomial neural network method. The calculated rotational constants, vibrational frequencies, and spectral intensities of CH2OO are in excellent agreement with experiment. The potential energy surface provides a valuable platform for studying highly excited vibrational and unimolecular reaction dynamics of this important molecule.

Definition, analysis and development of an optical data distribution network for integrated avionics and control systems

NASA Technical Reports Server (NTRS)

Burns, R. R.

1981-01-01

The potential and functional requirements of fiber optic bus designs for next generation aircraft are assessed. State-of-the-art component evaluations and projections were used in the system study. Complex networks were decomposed into dedicated structures, star buses, and serial buses for detailed analysis. Comparisons of dedicated links, star buses, and serial buses with and without full duplex operation and with considerations for terminal to terminal communication requirements were obtained. This baseline was then used to consider potential extensions of busing methods to include wavelength multiplexing and optical switches. Example buses were illustrated for various areas of the aircraft as potential starting points for more detail analysis as the platform becomes definitized.

A Rapid and Improved Method to Generate Recombinant Dengue Virus Vaccine Candidates

PubMed Central

Govindarajan, Dhanasekaran; Guan, Liming; Meschino, Steven; Fridman, Arthur; Bagchi, Ansu; Pak, Irene; ter Meulen, Jan; Casimiro, Danilo R.; Bett, Andrew J.

2016-01-01

Dengue is one of the most important mosquito-borne infections accounting for severe morbidity and mortality worldwide. Recently, the tetravalent chimeric live attenuated Dengue vaccine Dengvaxia® was approved for use in several dengue endemic countries. In general, live attenuated vaccines (LAV) are very efficacious and offer long-lasting immunity against virus-induced disease. Rationally designed LAVs can be generated through reverse genetics technology, a method of generating infectious recombinant viruses from full length cDNA contained in bacterial plasmids. In vitro transcribed (IVT) viral RNA from these infectious clones is transfected into susceptible cells to generate recombinant virus. However, the generation of full-length dengue virus cDNA clones can be difficult due to the genetic instability of viral sequences in bacterial plasmids. To circumvent the need for a single plasmid containing a full length cDNA, in vitro ligation of two or three cDNA fragments contained in separate plasmids can be used to generate a full-length dengue viral cDNA template. However, in vitro ligation of multiple fragments often yields low quality template for IVT reactions, resulting in inconsistent low yield RNA. These technical difficulties make recombinant virus recovery less efficient. In this study, we describe a simple, rapid and efficient method of using LONG-PCR to recover recombinant chimeric Yellow fever dengue (CYD) viruses as potential dengue vaccine candidates. Using this method, we were able to efficiently generate several viable recombinant viruses without introducing any artificial mutations into the viral genomes. We believe that the techniques reported here will enable rapid and efficient recovery of recombinant flaviviruses for evaluation as vaccine candidates and, be applicable to the recovery of other RNA viruses. PMID:27008550

A Rapid and Improved Method to Generate Recombinant Dengue Virus Vaccine Candidates.

PubMed

Govindarajan, Dhanasekaran; Guan, Liming; Meschino, Steven; Fridman, Arthur; Bagchi, Ansu; Pak, Irene; ter Meulen, Jan; Casimiro, Danilo R; Bett, Andrew J

2016-01-01

Dengue is one of the most important mosquito-borne infections accounting for severe morbidity and mortality worldwide. Recently, the tetravalent chimeric live attenuated Dengue vaccine Dengvaxia® was approved for use in several dengue endemic countries. In general, live attenuated vaccines (LAV) are very efficacious and offer long-lasting immunity against virus-induced disease. Rationally designed LAVs can be generated through reverse genetics technology, a method of generating infectious recombinant viruses from full length cDNA contained in bacterial plasmids. In vitro transcribed (IVT) viral RNA from these infectious clones is transfected into susceptible cells to generate recombinant virus. However, the generation of full-length dengue virus cDNA clones can be difficult due to the genetic instability of viral sequences in bacterial plasmids. To circumvent the need for a single plasmid containing a full length cDNA, in vitro ligation of two or three cDNA fragments contained in separate plasmids can be used to generate a full-length dengue viral cDNA template. However, in vitro ligation of multiple fragments often yields low quality template for IVT reactions, resulting in inconsistent low yield RNA. These technical difficulties make recombinant virus recovery less efficient. In this study, we describe a simple, rapid and efficient method of using LONG-PCR to recover recombinant chimeric Yellow fever dengue (CYD) viruses as potential dengue vaccine candidates. Using this method, we were able to efficiently generate several viable recombinant viruses without introducing any artificial mutations into the viral genomes. We believe that the techniques reported here will enable rapid and efficient recovery of recombinant flaviviruses for evaluation as vaccine candidates and, be applicable to the recovery of other RNA viruses.

An Experimental and Theoretical Study of Nitrogen-Broadened Acetylene Lines

NASA Technical Reports Server (NTRS)

Thibault, Franck; Martinez, Raul Z.; Bermejo, Dionisio; Ivanov, Sergey V.; Buzykin, Oleg G.; Ma, Qiancheng

2014-01-01

We present experimental nitrogen-broadening coefficients derived from Voigt profiles of isotropic Raman Q-lines measured in the 2 band of acetylene (C2H2) at 150 K and 298 K, and compare them to theoretical values obtained through calculations that were carried out specifically for this work. Namely, full classical calculations based on Gordon's approach, two kinds of semi-classical calculations based on Robert Bonamy method as well as full quantum dynamical calculations were performed. All the computations employed exactly the same ab initio potential energy surface for the C2H2N2 system which is, to our knowledge, the most realistic, accurate and up-to-date one. The resulting calculated collisional half-widths are in good agreement with the experimental ones only for the full classical and quantum dynamical methods. In addition, we have performed similar calculations for IR absorption lines and compared the results to bibliographic values. Results obtained with the full classical method are again in good agreement with the available room temperature experimental data. The quantum dynamical close-coupling calculations are too time consuming to provide a complete set of values and therefore have been performed only for the R(0) line of C2H2. The broadening coefficient obtained for this line at 173 K and 297 K also compares quite well with the available experimental data. The traditional Robert Bonamy semi-classical formalism, however, strongly overestimates the values of half-width for both Qand R-lines. The refined semi-classical Robert Bonamy method, first proposed for the calculations of pressure broadening coefficients of isotropic Raman lines, is also used for IR lines. By using this improved model that takes into account effects from line coupling, the calculated semi-classical widths are significantly reduced and closer to the measured ones.

Exact quantum scattering calculation of transport properties for free radicals: OH(X2Π)-helium.

PubMed

Dagdigian, Paul J; Alexander, Millard H

2012-09-07

Transport properties for OH-He are computed through quantum scattering calculations using the ab initio potential energy surfaces determined by Lee et al. [J. Chem. Phys. 113, 5736 (2000)]. To gauge the importance of the open-shell character of OH and the anisotropy of the potential on the transport properties, including the collision integrals Ω((1,1)) and Ω((2,2)), as well as the diffusion coefficient, calculations were performed with the full potential, with the difference potential V(dif) set to zero, and with only the spherical average of the potential. Slight differences (3%-5%) in the computed diffusion coefficient were found between the values obtained using the full potential and the truncated potentials. The computed diffusion coefficients were compared to recent experimental measurements and those computed with a Lennard-Jones (LJ) 12-6 potential. The values obtained with the full potential were slightly higher than the experimental values. The LJ 12-6 potential was found to underestimate the variation in temperature as compared to that obtained using the full OH-He ab initio potential.

An evaluation of four single element airfoil analytic methods

NASA Technical Reports Server (NTRS)

Freuler, R. J.; Gregorek, G. M.

1979-01-01

A comparison of four computer codes for the analysis of two-dimensional single element airfoil sections is presented for three classes of section geometries. Two of the computer codes utilize vortex singularities methods to obtain the potential flow solution. The other two codes solve the full inviscid potential flow equation using finite differencing techniques, allowing results to be obtained for transonic flow about an airfoil including weak shocks. Each program incorporates boundary layer routines for computing the boundary layer displacement thickness and boundary layer effects on aerodynamic coefficients. Computational results are given for a symmetrical section represented by an NACA 0012 profile, a conventional section illustrated by an NACA 65A413 profile, and a supercritical type section for general aviation applications typified by a NASA LS(1)-0413 section. The four codes are compared and contrasted in the areas of method of approach, range of applicability, agreement among each other and with experiment, individual advantages and disadvantages, computer run times and memory requirements, and operational idiosyncrasies.

Time-independent quantum dynamics for diatom-surface scattering

NASA Astrophysics Data System (ADS)

Saalfrank, Peter; Miller, William H.

1993-06-01

Two time-independent quantum reactive scattering methods, namely, the S-matrix Kohn technique to compute the full S-matrix, and the absorbing boundary Green's function method to compute cumulative reaction probabilities, are applied here to the case of diatom-surface scattering. In both cases a discrete variable representation for the operators is used. We test the methods for two- and three-dimensional uncorrugated potential energy surfaces, which have been used earlier by Halstead et al. [J. Chem. Phys. 93, 2359 (1990)] and by Sheng et al. [J. Chem. Phys. 97, 684 (1992)] in studies of H2 dissociating on metal substrates with theoretical techniques different from those applied here. We find overall but not always perfect agreement with these earlier studies. Based on ab initio data and experiment, a new, six-dimensional potential energy surface for the dissociative chemisorption of H2 on Ni(100) is proposed. Two- and three-dimensional cuts through the new potential are performed to illustrate special dynamical aspects of this particular molecule-surface reaction: (i) the role of corrugation effects, (ii) the importance of the ``cartwheel'' rotation of H2, and (iii) the role of the ``helicopter'' degree of freedom for the adsorbing molecule.

First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

NASA Astrophysics Data System (ADS)

Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

2018-05-01

We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

Exploiting the potential of vector control for disease prevention.

PubMed

Townson, H; Nathan, M B; Zaim, M; Guillet, P; Manga, L; Bos, R; Kindhauser, M

2005-12-01

Although vector control has proven highly effective in preventing disease transmission, it is not being used to its full potential, thereby depriving disadvantaged populations of the benefits of well tried and tested methods. Following the discovery of synthetic residual insecticides in the 1940s, large-scale programmes succeeded in bringing many of the important vector-borne diseases under control. By the late 1960s, most vector-borne diseases--with the exception of malaria in Africa--were no longer considered to be of primary public health importance. The result was that control programmes lapsed, resources dwindled, and specialists in vector control disappeared from public health units. Within two decades, many important vector-borne diseases had re-emerged or spread to new areas. The time has come to restore vector control to its key role in the prevention of disease transmission, albeit with an increased emphasis on multiple measures, whether pesticide-based or involving environmental modification, and with a strengthened managerial and operational capacity. Integrated vector management provides a sound conceptual framework for deployment of cost-effective and sustainable methods of vector control. This approach allows for full consideration of the complex determinants of disease transmission, including local disease ecology, the role of human activity in increasing risks of disease transmission, and the socioeconomic conditions of affected communities.

Exploiting the potential of vector control for disease prevention.

PubMed Central

Townson, H.; Nathan, M. B.; Zaim, M.; Guillet, P.; Manga, L.; Bos, R.; Kindhauser, M.

2005-01-01

Although vector control has proven highly effective in preventing disease transmission, it is not being used to its full potential, thereby depriving disadvantaged populations of the benefits of well tried and tested methods. Following the discovery of synthetic residual insecticides in the 1940s, large-scale programmes succeeded in bringing many of the important vector-borne diseases under control. By the late 1960s, most vector-borne diseases--with the exception of malaria in Africa--were no longer considered to be of primary public health importance. The result was that control programmes lapsed, resources dwindled, and specialists in vector control disappeared from public health units. Within two decades, many important vector-borne diseases had re-emerged or spread to new areas. The time has come to restore vector control to its key role in the prevention of disease transmission, albeit with an increased emphasis on multiple measures, whether pesticide-based or involving environmental modification, and with a strengthened managerial and operational capacity. Integrated vector management provides a sound conceptual framework for deployment of cost-effective and sustainable methods of vector control. This approach allows for full consideration of the complex determinants of disease transmission, including local disease ecology, the role of human activity in increasing risks of disease transmission, and the socioeconomic conditions of affected communities. PMID:16462987

Communication: Fitting potential energy surfaces with fundamental invariant neural network

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao, Kejie; Chen, Jun; Zhao, Zhiqiang

A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energymore » surfaces for OH{sub 3} and CH{sub 4} were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.« less

Moving human full body and body parts detection, tracking, and applications on human activity estimation, walking pattern and face recognition

NASA Astrophysics Data System (ADS)

Chen, Hai-Wen; McGurr, Mike

2016-05-01

We have developed a new way for detection and tracking of human full-body and body-parts with color (intensity) patch morphological segmentation and adaptive thresholding for security surveillance cameras. An adaptive threshold scheme has been developed for dealing with body size changes, illumination condition changes, and cross camera parameter changes. Tests with the PETS 2009 and 2014 datasets show that we can obtain high probability of detection and low probability of false alarm for full-body. Test results indicate that our human full-body detection method can considerably outperform the current state-of-the-art methods in both detection performance and computational complexity. Furthermore, in this paper, we have developed several methods using color features for detection and tracking of human body-parts (arms, legs, torso, and head, etc.). For example, we have developed a human skin color sub-patch segmentation algorithm by first conducting a RGB to YIQ transformation and then applying a Subtractive I/Q image Fusion with morphological operations. With this method, we can reliably detect and track human skin color related body-parts such as face, neck, arms, and legs. Reliable body-parts (e.g. head) detection allows us to continuously track the individual person even in the case that multiple closely spaced persons are merged. Accordingly, we have developed a new algorithm to split a merged detection blob back to individual detections based on the detected head positions. Detected body-parts also allow us to extract important local constellation features of the body-parts positions and angles related to the full-body. These features are useful for human walking gait pattern recognition and human pose (e.g. standing or falling down) estimation for potential abnormal behavior and accidental event detection, as evidenced with our experimental tests. Furthermore, based on the reliable head (face) tacking, we have applied a super-resolution algorithm to enhance the face resolution for improved human face recognition performance.

Full potential study of the elastic, electronic, and optical properties of spinels MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} under pressure effect

DOE Office of Scientific and Technical Information (OSTI.GOV)

Semari, F.; Khenata, R.; Depatment of Physics and Astronomy, King Saud University, PO Box 2455, Riyadh 11451

2010-12-15

The structural, elastic, electronic, and optical properties of cubic spinel MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} compounds have been calculated using a full relativistic version of the full-potential linearized-augmented plane wave with the mixed basis FP/APW+lo method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism is also applied to optimize the corresponding potential for band structure calculations. The ground state properties, including the lattice constants, the internal parameter, the bulk modulus, and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. Using the totalmore » energy-strain technique, we have determined the full set of first-order elastic constants C{sub ij} and their pressure dependence, which have not been calculated or measured yet. The shear modulus, Young's modulus, and Poisson's ratio are calculated for polycrystalline XIn{sub 2}S{sub 4} aggregates. The Debye temperature is estimated from the average sound velocity. Electronic band structures show a direct band gap ({Gamma}-{Gamma}) for MgIn{sub 2}S{sub 4} and an indirect band gap (K-{Gamma}) for CdIn{sub 2}S{sub 4}. The calculated band gaps with EVGGA show a significant improvement over the GGA. The optical constants, including the dielectric function {epsilon}({omega}), the refractive index n({omega}), the reflectivity R({omega}), and the energy loss function L({omega}) were calculated for radiation up to 30 eV. -- Graphical abstract: Calculated total and partial densities of states for MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4}« less

Aileron controls for wind turbine applications

NASA Technical Reports Server (NTRS)

Miller, D. R.; Putoff, R. L.

1984-01-01

Horizontal axis wind turbines which utilize partial or full variable blade pitch to regulate rotor speed were examined. The weight and costs of these systems indicated a need for alternate methods of rotor control. Aileron control is an alternative which has potential to meet this need. Aileron control rotors were tested on the Mod-O wind turbine to determine their power regulation and shutdown characteristics. Test results for a 20 and 38% chord aileron control rotor are presented. Test is shown that aileron control is a viable method for safety for safely controlling rotor speed, following a loss of general load.

Heats of Segregation of BCC Binaries from Ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2003-01-01

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Aileron controls for wind turbine applications

NASA Technical Reports Server (NTRS)

Miller, D. R.; Puthoff, R. L.

1984-01-01

Horizontal axis wind turbines which utilize partial or full variable blade pitch to regulate rotor speed were examined. The weight and costs of these systems indicated a need for alternate methods of rotor control. Aileron control is an alternative which has potential to meet this need. Aileron control rotors were tested on the Mod-O wind turbine to determine their power regulation and shutdown characteristics. Test results for a 20 and 38 percent chord aileron control rotor are presented. Test is shown that aileron control is a viable method for safety for safely controlling rotor speed, following a loss of general load.

Workspaces in the Semantic Web

NASA Technical Reports Server (NTRS)

Wolfe, Shawn R.; Keller, RIchard M.

2005-01-01

Due to the recency and relatively limited adoption of Semantic Web technologies. practical issues related to technology scaling have received less attention than foundational issues. Nonetheless, these issues must be addressed if the Semantic Web is to realize its full potential. In particular, we concentrate on the lack of scoping methods that reduce the size of semantic information spaces so they are more efficient to work with and more relevant to an agent's needs. We provide some intuition to motivate the need for such reduced information spaces, called workspaces, give a formal definition, and suggest possible methods of deriving them.

Airframe self-noise: Four years of research. [aircraft noise reduction for commercial aircraft

NASA Technical Reports Server (NTRS)

Hardin, J. C.

1976-01-01

A critical assessment of the state of the art in airframe self-noise is presented. Full-scale data on the intensity, spectra and directivity of this noise source are evaluated in the light of the comprehensive theory developed by Ffowcs-Williams and Hawkins. Vibration of panels on commercial aircraft is identified as a possible additional source of airframe noise. The present understanding and methods for prediction of other component sources - airfoils, struts, and cavities - are discussed, and areas for further research as well as potential methods for airframe noise reduction are identified. Finally, the various experimental methods which have been developed for airframe noise research are discussed and sample results are presented.

Ab initio study of the diatomic fluorides FeF, CoF, NiF, and CuF.

PubMed

Koukounas, Constantine; Mavridis, Aristides

2008-11-06

The late-3d transition-metal diatomic fluorides MF = FeF, CoF, NiF, and CuF have been studied using variational multireference (MRCI) and coupled-cluster [RCCSD(T)] methods, combined with large to very large basis sets. We examined a total of 35 (2S+1)|Lambda| states, constructing as well 29 full potential energy curves through the MRCI method. All examined states are ionic, diabatically correlating to M(+)+F(-)((1)S). Notwithstanding the "eccentric" character of the 3d transition metals and the difficulties to accurately be described with all-electron ab initio methods, our results are, in general, in very good agreement with available experimental numbers.

Simulation of Mirror Electron Microscopy Caustic Images in Three-Dimensions

NASA Astrophysics Data System (ADS)

Kennedy, S. M.; Zheng, C. X.; Jesson, D. E.

A full, three-dimensional (3D) ray tracing approach is developed to simulate the caustics visible in mirror electron microscopy (MEM). The method reproduces MEM image contrast resulting from 3D surface relief. To illustrate the potential of the simulation methods, we study the evolution of crater contrast associated with a movie of GaAs structures generated by the droplet epitaxy technique. Specifically, we simulate the image contrast resulting from both a precursor stage and the final crater morphology which is consistent with an inverted pyramid consisting of (111) facet walls. The method therefore facilities the study of how self-assembled quantum structures evolve with time and, in particular, the development of anisotropic features including faceting.

High-Throughput Thermodynamic Modeling and Uncertainty Quantification for ICME

NASA Astrophysics Data System (ADS)

Otis, Richard A.; Liu, Zi-Kui

2017-05-01

One foundational component of the integrated computational materials engineering (ICME) and Materials Genome Initiative is the computational thermodynamics based on the calculation of phase diagrams (CALPHAD) method. The CALPHAD method pioneered by Kaufman has enabled the development of thermodynamic, atomic mobility, and molar volume databases of individual phases in the full space of temperature, composition, and sometimes pressure for technologically important multicomponent engineering materials, along with sophisticated computational tools for using the databases. In this article, our recent efforts will be presented in terms of developing new computational tools for high-throughput modeling and uncertainty quantification based on high-throughput, first-principles calculations and the CALPHAD method along with their potential propagations to downstream ICME modeling and simulations.

Method and System for Producing Full Motion Media to Display on a Spherical Surface

NASA Technical Reports Server (NTRS)

Starobin, Michael A. (Inventor)

2015-01-01

A method and system for producing full motion media for display on a spherical surface is described. The method may include selecting a subject of full motion media for display on a spherical surface. The method may then include capturing the selected subject as full motion media (e.g., full motion video) in a rectilinear domain. The method may then include processing the full motion media in the rectilinear domain for display on a spherical surface, such as by orienting the full motion media, adding rotation to the full motion media, processing edges of the full motion media, and/or distorting the full motion media in the rectilinear domain for instance. After processing the full motion media, the method may additionally include providing the processed full motion media to a spherical projection system, such as a Science on a Sphere system.

Improved accuracy for finite element structural analysis via an integrated force method

NASA Technical Reports Server (NTRS)

Patnaik, S. N.; Hopkins, D. A.; Aiello, R. A.; Berke, L.

1992-01-01

A comparative study was carried out to determine the accuracy of finite element analyses based on the stiffness method, a mixed method, and the new integrated force and dual integrated force methods. The numerical results were obtained with the following software: MSC/NASTRAN and ASKA for the stiffness method; an MHOST implementation method for the mixed method; and GIFT for the integrated force methods. The results indicate that on an overall basis, the stiffness and mixed methods present some limitations. The stiffness method generally requires a large number of elements in the model to achieve acceptable accuracy. The MHOST method tends to achieve a higher degree of accuracy for course models than does the stiffness method implemented by MSC/NASTRAN and ASKA. The two integrated force methods, which bestow simultaneous emphasis on stress equilibrium and strain compatibility, yield accurate solutions with fewer elements in a model. The full potential of these new integrated force methods remains largely unexploited, and they hold the promise of spawning new finite element structural analysis tools.

Network design and analysis for multi-enzyme biocatalysis.

PubMed

Blaß, Lisa Katharina; Weyler, Christian; Heinzle, Elmar

2017-08-10

As more and more biological reaction data become available, the full exploration of the enzymatic potential for the synthesis of valuable products opens up exciting new opportunities but is becoming increasingly complex. The manual design of multi-step biosynthesis routes involving enzymes from different organisms is very challenging. To harness the full enzymatic potential, we developed a computational tool for the directed design of biosynthetic production pathways for multi-step catalysis with in vitro enzyme cascades, cell hydrolysates and permeabilized cells. We present a method which encompasses the reconstruction of a genome-scale pan-organism metabolic network, path-finding and the ranking of the resulting pathway candidates for proposing suitable synthesis pathways. The network is based on reaction and reaction pair data from the Kyoto Encyclopedia of Genes and Genomes (KEGG) and the thermodynamics calculator eQuilibrator. The pan-organism network is especially useful for finding the most suitable pathway to a target metabolite from a thermodynamic or economic standpoint. However, our method can be used with any network reconstruction, e.g. for a specific organism. We implemented a path-finding algorithm based on a mixed-integer linear program (MILP) which takes into account both topology and stoichiometry of the underlying network. Unlike other methods we do not specify a single starting metabolite, but our algorithm searches for pathways starting from arbitrary start metabolites to a target product of interest. Using a set of biochemical ranking criteria including pathway length, thermodynamics and other biological characteristics such as number of heterologous enzymes or cofactor requirement, it is possible to obtain well-designed meaningful pathway alternatives. In addition, a thermodynamic profile, the overall reactant balance and potential side reactions as well as an SBML file for visualization are generated for each pathway alternative. We present an in silico tool for the design of multi-enzyme biosynthetic production pathways starting from a pan-organism network. The method is highly customizable and each module can be adapted to the focus of the project at hand. This method is directly applicable for (i) in vitro enzyme cascades, (ii) cell hydrolysates and (iii) permeabilized cells.

Simulating the universe(s) III: observables for the full bubble collision spacetime

NASA Astrophysics Data System (ADS)

Johnson, Matthew C.; Wainwright, Carroll L.; Aguirre, Anthony; Peiris, Hiranya V.

2016-07-01

This is the third paper in a series establishing a quantitative relation between inflationary scalar field potential landscapes and the relic perturbations left by the collision between bubbles produced during eternal inflation. We introduce a new method for computing cosmological observables from numerical relativity simulations of bubble collisions in one space and one time dimension. This method tiles comoving hypersurfaces with locally-perturbed Friedmann-Robertson-Walker coordinate patches. The method extends previous work, which was limited to the spacetime region just inside the future light cone of the collision, and allows us to explore the full bubble-collision spacetime. We validate our new methods against previous work, and present a full set of predictions for the comoving curvature perturbation and local negative spatial curvature produced by identical and non-identical bubble collisions, in single scalar field models of eternal inflation. In both collision types, there is a non-zero contribution to the spatial curvature and cosmic microwave background quadrupole. Some collisions between non-identical bubbles excite wall modes, giving extra structure to the predicted temperature anisotropies. We comment on the implications of our results for future observational searches. For non-identical bubble collisions, we also find that the surfaces of constant field can readjust in the presence of a collision to produce spatially infinite sections that become nearly homogeneous deep into the region affected by the collision. Contrary to previous assumptions, this is true even in the bubble into which the domain wall is accelerating.

Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory.

PubMed

Fowler, Nicholas J; Blanford, Christopher F; Warwicker, Jim; de Visser, Sam P

2017-11-02

Blue copper proteins, such as azurin, show dramatic changes in Cu 2+ /Cu + reduction potential upon mutation over the full physiological range. Hence, they have important functions in electron transfer and oxidation chemistry and have applications in industrial biotechnology. The details of what determines these reduction potential changes upon mutation are still unclear. Moreover, it has been difficult to model and predict the reduction potential of azurin mutants and currently no unique procedure or workflow pattern exists. Furthermore, high-level computational methods can be accurate but are too time consuming for practical use. In this work, a novel approach for calculating reduction potentials of azurin mutants is shown, based on a combination of continuum electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights the factors contributing to the reduction potential change. Finally, reduction potentials are predicted for a series of 124 new mutants that have not yet been investigated experimentally. Several mutants are identified that are located well over 10 Å from the copper center that change the reduction potential by more than 85 mV. The work shows that secondary coordination sphere mutations mostly lead to long-range electrostatic changes and hence can be modeled accurately with continuum electrostatics. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Double patch clamp reveals that transient fusion (kiss-and-run) is a major mechanism of secretion in calf adrenal chromaffin cells: high calcium shifts the mechanism from kiss-and-run to complete fusion.

PubMed

Elhamdani, Abdeladim; Azizi, Fouad; Artalejo, Cristina R

2006-03-15

Transient fusion ("kiss-and-run") is accepted as a mode of transmitter release both in central neurons and neuroendocrine cells, but the prevalence of this mechanism compared with full fusion is still in doubt. Using a novel double patch-clamp method (whole cell/cell attached), permitting the recording of unitary capacitance events while stimulating under a variety of conditions including action potentials, we show that transient fusion is the predominant (>90%) mode of secretion in calf adrenal chromaffin cells. Raising intracellular Ca2+ concentration ([Ca]i) from 10 to 200 microM increases the incidence of full fusion events at the expense of transient fusion. Blocking rapid endocytosis that normally terminates transient fusion events also promotes full fusion events. Thus, [Ca]i controls the transition between transient and full fusion, each of which is coupled to different modes of endocytosis.

The MUSE-Wide survey: detection of a clustering signal from Lyman α emitters in the range 3 < z < 6

NASA Astrophysics Data System (ADS)

Diener, C.; Wisotzki, L.; Schmidt, K. B.; Herenz, E. C.; Urrutia, T.; Garel, T.; Kerutt, J.; Saust, R. L.; Bacon, R.; Cantalupo, S.; Contini, T.; Guiderdoni, B.; Marino, R. A.; Richard, J.; Schaye, J.; Soucail, G.; Weilbacher, P. M.

2017-11-01

We present a clustering analysis of a sample of 238 Ly α emitters at redshift 3 ≲ z ≲ 6 from the MUSE-Wide survey. This survey mosaics extragalactic legacy fields with 1h MUSE pointings to detect statistically relevant samples of emission line galaxies. We analysed the first year observations from MUSE-Wide making use of the clustering signal in the line-of-sight direction. This method relies on comparing pair-counts at close redshifts for a fixed transverse distance and thus exploits the full potential of the redshift range covered by our sample. A clear clustering signal with a correlation length of r0=2.9^{+1.0}_{-1.1} Mpc (comoving) is detected. Whilst this result is based on only about a quarter of the full survey size, it already shows the immense potential of MUSE for efficiently observing and studying the clustering of Ly α emitters.

Aerodynamic analysis of three advanced configurations using the TranAir full-potential code

NASA Technical Reports Server (NTRS)

Madson, M. D.; Carmichael, R. L.; Mendoza, J. P.

1989-01-01

Computational results are presented for three advanced configurations: the F-16A with wing tip missiles and under wing fuel tanks, the Oblique Wing Research Aircraft, and an Advanced Turboprop research model. These results were generated by the latest version of the TranAir full potential code, which solves for transonic flow over complex configurations. TranAir embeds a surface paneled geometry definition in a uniform rectangular flow field grid, thus avoiding the use of surface conforming grids, and decoupling the grid generation process from the definition of the configuration. The new version of the code locally refines the uniform grid near the surface of the geometry, based on local panel size and/or user input. This method distributes the flow field grid points much more efficiently than the previous version of the code, which solved for a grid that was uniform everywhere in the flow field. TranAir results are presented for the three configurations and are compared with wind tunnel data.

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.

PubMed

Ringe, Stefan; Oberhofer, Harald; Hille, Christoph; Matera, Sebastian; Reuter, Karsten

2016-08-09

The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions. We present a general solution scheme for the MPB equation based on a fast function-space-oriented Newton method and a Green's function preconditioned iterative linear solver. In contrast to popular multigrid solvers, this approach allows us to fully exploit specialized integration grids and optimized integration schemes. We describe a corresponding numerically efficient implementation for the full-potential density-functional theory (DFT) code FHI-aims. We show that together with an additional Stern layer correction the DFT+MPB approach can describe the mean activity coefficient of a KCl aqueous solution over a wide range of concentrations. The high sensitivity of the calculated activity coefficient on the employed ionic parameters thereby suggests to use extensively tabulated experimental activity coefficients of salt solutions for a systematic parametrization protocol.

Solar Seismology from Space. a Conference at Snowmass, Colorado

NASA Technical Reports Server (NTRS)

Ulrich, R. K.; Harvey, J.; Rhodes, E. J., Jr.; Toomre, J.

1984-01-01

The quality of the ground based observing environment suffers from several degrading factors: diurnal interruptions and thermal variations, atmospheric seeing and transparency fluctuations and adverse weather interruptions are among the chief difficulties. The limited fraction of the solar surface observable from only one vantage point is also a potential limitation to the quality of the data available without going to space. Primary conference goals were to discuss in depth the scientific return from current observations and analyses of solar oscillations, to discuss the instrumental and site requirements for realizing the full potential of the seismic analysis method, and to help bring new workers into the field by collecting and summarizing the key background theory. At the conclusion of the conference there was a clear consensus that ground based observation would not be able to provide data of the quality required to permit a substantial analysis of the solar convection zone dynamics or to permit a full deduction of the solar interior structure.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Xianglin; Wang, Yang; Eisenbach, Markus

One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this study, we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. Lastly, the code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potentialmore » effects in group V elements and noble metals are thoroughly investigated.« less

Atomistic modeling of the low-frequency mechanical modes and Raman spectra of icosahedral virus capsids

NASA Astrophysics Data System (ADS)

Dykeman, Eric C.; Sankey, Otto F.

2010-02-01

We describe a technique for calculating the low-frequency mechanical modes and frequencies of a large symmetric biological molecule where the eigenvectors of the Hessian matrix are determined with full atomic detail. The method, which follows order N methods used in electronic structure theory, determines the subset of lowest-frequency modes while using group theory to reduce the complexity of the problem. We apply the method to three icosahedral viruses of various T numbers and sizes; the human viruses polio and hepatitis B, and the cowpea chlorotic mottle virus, a plant virus. From the normal-mode eigenvectors, we use a bond polarizability model to predict a low-frequency Raman scattering profile for the viruses. The full atomic detail in the displacement patterns combined with an empirical potential-energy model allows a comparison of the fully atomic normal modes with elastic network models and normal-mode analysis with only dihedral degrees of freedom. We find that coarse-graining normal-mode analysis (particularly the elastic network model) can predict the displacement patterns for the first few (˜10) low-frequency modes that are global and cooperative.

A comparison of methods for converting DCE values onto the full health-dead QALY scale.

PubMed

Rowen, Donna; Brazier, John; Van Hout, Ben

2015-04-01

Preference elicitation techniques such as time trade-off (TTO) and standard gamble (SG) receive criticism for their complexity and difficulties of use. Ordinal techniques such as discrete choice experiment (DCE) are arguably easier to understand but generate values that are not anchored onto the full health-dead 1-0 quality-adjusted life-year (QALY) scale required for use in economic evaluation. This article compares existing methods for converting modeled DCE latent values onto the full health-dead QALY scale: 1) anchoring DCE values using dead as valued in the DCE and 2) anchoring DCE values using TTO value for worst state to 2 new methods: 3) mapping DCE values onto TTO and 4) combining DCE and TTO data in a hybrid model. Models are compared using their ability to predict mean TTO health state values. We use postal DCE data (n = 263) and TTO data (n = 307) collected by interview in a general population valuation study of an asthma condition-specific measure (AQL-5D). New methods 3 and 4 using mapping and hybrid models are better able to predict mean TTO health state values (mean absolute difference [MAD], 0.052-0.084) than the anchor-based methods (MAD, 0.075-0.093) and were better able to predict mean TTO health state values even when using in their estimation a subsample of the available TTO data. These new mapping and hybrid methods have a potentially useful role for producing values on the QALY scale from data elicited using ordinal techniques such as DCE for use in economic evaluation that makes best use of the desirable properties of each elicitation technique and elicited data. Further research is encouraged. © The Author(s) 2014.

Rotational excitations in para-H2+para-H2 collisions: full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces.

PubMed

Otto, Frank; Gatti, Fabien; Meyer, Hans-Dieter

2008-02-14

We study the process of rotational excitation in the collisions of para-H(2) with para-H(2) by propagating wave packets with the multiconfiguration time-dependent Hartree (MCTDH) algorithm. Transition probabilities are then calculated by the method of Tannor and Weeks based on time-correlation functions. Calculations were carried out up to a total angular momentum of J=70 to compute integral cross sections up to 1.2 eV in collision energy and thermal rate coefficients from 100 to 3000 K. The process is studied on the full-dimensional potential energy surface of Boothroyd-Martin-Keogh-Peterson (BMKP) as well as on the rigid rotor surface of Diep and Johnson. We test the validity of the rigid rotor approximation by also considering two rigid rotor restrictions of the BMKP potential energy surface (PES). Additionally, we investigate a variant of the BMKP PES suggested by Pogrebnya and Clary [Chem. Phys. Lett. 363, 523 (2002)] with reduced anisotropy. We compare our results with previous theoretical data for the cross sections and with experimental data for the rate coefficients at low temperatures.

Water dissociating on rigid Ni(100): A quantum dynamics study on a full-dimensional potential energy surface

NASA Astrophysics Data System (ADS)

Liu, Tianhui; Chen, Jun; Zhang, Zhaojun; Shen, Xiangjian; Fu, Bina; Zhang, Dong H.

2018-04-01

We constructed a nine-dimensional (9D) potential energy surface (PES) for the dissociative chemisorption of H2O on a rigid Ni(100) surface using the neural network method based on roughly 110 000 energies obtained from extensive density functional theory (DFT) calculations. The resulting PES is accurate and smooth, based on the small fitting errors and the good agreement between the fitted PES and the direct DFT calculations. Time dependent wave packet calculations also showed that the PES is very well converged with respect to the fitting procedure. The dissociation probabilities of H2O initially in the ground rovibrational state from 9D quantum dynamics calculations are quite different from the site-specific results from the seven-dimensional (7D) calculations, indicating the importance of full-dimensional quantum dynamics to quantitatively characterize this gas-surface reaction. It is found that the validity of the site-averaging approximation with exact potential holds well, where the site-averaging dissociation probability over 15 fixed impact sites obtained from 7D quantum dynamics calculations can accurately approximate the 9D dissociation probability for H2O in the ground rovibrational state.

A conservative finite difference algorithm for the unsteady transonic potential equation in generalized coordinates

NASA Technical Reports Server (NTRS)

Bridgeman, J. O.; Steger, J. L.; Caradonna, F. X.

1982-01-01

An implicit, approximate-factorization, finite-difference algorithm has been developed for the computation of unsteady, inviscid transonic flows in two and three dimensions. The computer program solves the full-potential equation in generalized coordinates in conservation-law form in order to properly capture shock-wave position and speed. A body-fitted coordinate system is employed for the simple and accurate treatment of boundary conditions on the body surface. The time-accurate algorithm is modified to a conventional ADI relaxation scheme for steady-state computations. Results from two- and three-dimensional steady and two-dimensional unsteady calculations are compared with existing methods.

Domestication and Breeding of Jatropha curcas L.

PubMed

Montes, Juan M; Melchinger, Albrecht E

2016-12-01

Jatropha curcas L. (jatropha) has a high, untapped potential to contribute towards sustainable production of food and bioenergy, rehabilitation of degraded land, and reduction of atmospheric carbon dioxide. Tremendous progress in jatropha domestication and breeding has been achieved during the past decade. This review: (i) summarizes current knowledge about the domestication and breeding of jatropha; (ii) identifies and prioritizes areas for further research; and (iii) proposes strategies to exploit the full genetic potential of this plant species. Altogether, the outlook is promising for accelerating the domestication of jatropha by applying modern scientific methods and novel technologies developed in plant breeding. Copyright © 2016 Elsevier Ltd. All rights reserved.

Energy-free machine learning force field for aluminum.

PubMed

Kruglov, Ivan; Sergeev, Oleg; Yanilkin, Alexey; Oganov, Artem R

2017-08-17

We used the machine learning technique of Li et al. (PRL 114, 2015) for molecular dynamics simulations. Atomic configurations were described by feature matrix based on internal vectors, and linear regression was used as a learning technique. We implemented this approach in the LAMMPS code. The method was applied to crystalline and liquid aluminum and uranium at different temperatures and densities, and showed the highest accuracy among different published potentials. Phonon density of states, entropy and melting temperature of aluminum were calculated using this machine learning potential. The results are in excellent agreement with experimental data and results of full ab initio calculations.

Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity.

PubMed

Bao, Junwei Lucas; Xing, Lili; Truhlar, Donald G

2017-06-13

For molecules with multiple torsions, an accurate evaluation of the molecular partition function requires consideration of multiple structures and their torsional-potential anharmonicity. We previously developed a method called MS-T for this problem, and it requires an exhaustive conformational search with frequency calculations for all the distinguishable conformers; this can become expensive for molecules with a large number of torsions (and hence a large number of structures) if it is carried out with high-level methods. In the present work, we propose a cost-effective method to approximate the MS-T partition function when there are a large number of structures, and we test it on a transition state that has eight torsions. This new method is a dual-level method that combines an exhaustive conformer search carried out by a low-level electronic structure method (for instance, AM1, which is very inexpensive) and selected calculations with a higher-level electronic structure method (for example, density functional theory with a functional that is suitable for conformational analysis and thermochemistry). To provide a severe test of the new method, we consider a transition state structure that has 8 torsional degrees of freedom; this transition state structure is formed along one of the reaction pathways of the hydrogen abstraction reaction (at carbon-1) of ketohydroperoxide (KHP; its IUPAC name is 4-hydroperoxy-2-pentanone) by OH radical. We find that our proposed dual-level method is able to significantly reduce the computational cost for computing MS-T partition functions for this test case with a large number of torsions and with a large number of conformers because we carry out high-level calculations for only a fraction of the distinguishable conformers found by the low-level method. In the example studied here, the dual-level method with 40 high-level optimizations (1.8% of the number of optimizations in a coarse-grained full search and 0.13% of the number of optimizations in a fine-grained full search) reproduces the full calculation of the high-level partition function within a factor of 1.0 to 2.0 from 200 to 1000 K. The error in the dual-level method can be further reduced to factors of 0.6 to 1.1 over the whole temperature interval from 200 to 2400 K by optimizing 128 structures (5.9% of the number of optimizations in a fine-grained full search and 0.41% of the number of optimizations in a fine-grained full search). These factor-of-two or better errors are small compared to errors up to a factor of 1.0 × 10 3 if one neglects multistructural effects for the case under study.

Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N 2 calculated by several inner-shell multiconfigurational approaches.

PubMed

Moura, Carlos E V de; Oliveira, Ricardo R; Rocha, Alexandre B

2013-05-01

Potential energy curves and inner-shell ionization energies of carbon monoxide, oxygen and nitrogen molecules were calculated using several forms of the inner-shell multiconfigurational self-consistent field (IS-MCSCF) method-a recently proposed protocol to obtain specifically converged inner-shell states at this level. The particular forms of the IS-MCSCF method designated IS-GVB-PP, IS-FVBL and IS-CASSCF stand for perfect pairing generalized valence bond, full valence bond-like MCSCF and complete active space self consistent field, respectively. A comparison of these different versions of the IS-MCSCF method was carried out for the first time. The results indicate that inner-shell states are described accurately even for the simplest version of the method (IS-GVB-PP). Dynamic correlation was recovered by multireference configuration interaction or multireference perturbation theory. For molecules not having equivalent atoms, all methods led to comparable and accurate transition energies. For molecules with equivalent atoms, the most accurate results were obtained by multireference perturbation theory. Scalar relativistic effects were accounted for using the Douglas-Kroll-Hess Hamiltonian.

Modeling and Evaluation of Geophysical Methods for Monitoring and Tracking CO2 Migration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daniels, Jeff

2012-11-30

Geological sequestration has been proposed as a viable option for mitigating the vast amount of CO{sub 2} being released into the atmosphere daily. Test sites for CO{sub 2} injection have been appearing across the world to ascertain the feasibility of capturing and sequestering carbon dioxide. A major concern with full scale implementation is monitoring and verifying the permanence of injected CO{sub 2}. Geophysical methods, an exploration industry standard, are non-invasive imaging techniques that can be implemented to address that concern. Geophysical methods, seismic and electromagnetic, play a crucial role in monitoring the subsurface pre- and post-injection. Seismic techniques have beenmore » the most popular but electromagnetic methods are gaining interest. The primary goal of this project was to develop a new geophysical tool, a software program called GphyzCO2, to investigate the implementation of geophysical monitoring for detecting injected CO{sub 2} at test sites. The GphyzCO2 software consists of interconnected programs that encompass well logging, seismic, and electromagnetic methods. The software enables users to design and execute 3D surface-to-surface (conventional surface seismic) and borehole-to-borehole (cross-hole seismic and electromagnetic methods) numerical modeling surveys. The generalized flow of the program begins with building a complex 3D subsurface geological model, assigning properties to the models that mimic a potential CO{sub 2} injection site, numerically forward model a geophysical survey, and analyze the results. A test site located in Warren County, Ohio was selected as the test site for the full implementation of GphyzCO2. Specific interest was placed on a potential reservoir target, the Mount Simon Sandstone, and cap rock, the Eau Claire Formation. Analysis of the test site included well log data, physical property measurements (porosity), core sample resistivity measurements, calculating electrical permittivity values, seismic data collection, and seismic interpretation. The data was input into GphyzCO2 to demonstrate a full implementation of the software capabilities. Part of the implementation investigated the limits of using geophysical methods to monitor CO{sub 2} injection sites. The results show that cross-hole EM numerical surveys are limited to under 100 meter borehole separation. Those results were utilized in executing numerical EM surveys that contain hypothetical CO{sub 2} injections. The outcome of the forward modeling shows that EM methods can detect the presence of CO{sub 2}.« less

Substrate analysis of the Pneumocystis carinii protein kinases PcCbk1 and PcSte20 using yeast proteome microarrays provides a novel method for Pneumocystis signalling biology.

PubMed

Kottom, Theodore J; Limper, Andrew H

2011-10-01

Pneumocystis carinii (Pc) undergoes morphological transitions between cysts and trophic forms. We have previously described two Pc serine/threonine kinases, termed PcCbk1 and PcSte20, with PcSte20 belonging to a family of kinases involved in yeast mating, while PcCbk1 is a member of a group of protein kinases involved in regulation of cell cycle, shape, and proliferation. As Pc remains genetically intractable, knowledge on specific substrates phosphorylated by these kinases remains limited. Utilizing the phylogenetic relatedness of Pc to Saccharomyces cerevisiae, we interrogated a yeast proteome microarray containing >4000 purified protein based peptides, leading to the identification of 18 potential PcCbk1 and 15 PcSte20 substrates (Z-score > 3.0). A number of these potential protein substrates are involved in bud site selection, polarized growth, and response to mating α factor and pseudohyphal and invasive growth. Full-length open reading frames suggested by the PcCbk1 and PcSte20 protoarrays were amplified and expressed. These five proteins were used as substrates for PcCbk1 or PcSte20, with each being highly phosphorylated by the respective kinase. Finally, to demonstrate the utility of this method to identify novel PcCbk1 and PcSte20 substrates, we analysed DNA sequence data from the partially complete Pc genome database and detected partial sequence information of potential PcCbk1 kinase substrates PcPxl1 and PcInt1. We additionally identified the potential PcSte20 kinase substrate PcBdf2. Full-length Pc substrates were cloned and expressed in yeast, and shown to be phosphorylated by the respective Pc kinases. In conclusion, the yeast protein microarray represents a novel crossover technique for identifying unique potential Pc kinase substrates. Copyright © 2011 John Wiley & Sons, Ltd.

Self-consistent full-potential linearized-augmented-plane-wave local-density electronic-structure studies of magnetism and superconductivity in C15 compounds: ZrZn2 and ZrV2

NASA Astrophysics Data System (ADS)

Huang, Mei-Chun; Jansen, H. J. F.; Freeman, A. J.

1988-03-01

The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn2 and ZrV2 have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to a much higher value of the density of states at EF in ZnZr2. The most important difference between the materials ZrZn2 and ZrV2 is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the magnetic properties of these compounds by evaluating their generalized Stoner factors and found agreement with experiment. Our results for the superconducting transition temperature for these materials is found to be strongly dependent on the spin fluctuation parameter μsp. Of course, because of the magnetic transition, superconductivity cannot be observed in ZnZr2.

A quantum chemical calculation of the potential energy surface in the formation of HOSO 2 from OH + SO 2

NASA Astrophysics Data System (ADS)

Sitha, Sanyasi; Jewell, Linda L.; Piketh, Stuart J.; Fourie, Gerhard

2011-01-01

The formation of HOSO 2 from OH and SO 2 has been thoroughly investigated using several different methods (MP2=Full, MP2=FC, B3LYP, HF and composite G∗ methods) and basis sets (6-31G(d,p), 6-31++G(d,p), 6-31++G(2d,2p), 6-31++G(2df,2p) and aug-cc-pVnZ). We have found two different possible transition state structures, one of which is a true transition state since it has a higher energy than the reactants and products (MP2=Full, MP2=FC and HF), while the other is not a true transition state since it has an energy which lies between that of the reactants and products (B3LYP and B3LYP based methods). The transition state structure (from MP2) has a twist angle of the OH fragment relative to the SO bond of the SO 2 fragment of -50.0°, whereas this angle is 26.7° in the product molecule. Examination of the displacement vectors confirms that this is a true transition state structure. The MP2=Full method with a larger basis set (MP2=Full/6-31++G(2df,2p)) predicts the enthalpy of reaction to be -112.8 kJ mol -1 which is close to the experimental value of -113.3 ± 6 kJ mol -1, and predicts a rather high barrier of 20.0 kJ mol -1. When the TS structure obtained by the MP2 method is used as the input for calculating the energetics using the QCISD/6-31++G(2df,2p) method, a barrier of 4.1 kJ mol -1 is obtained (ZPE corrected). The rate constant calculated from this barrier is 1.3 × 10 -13 cm 3 molecule -1 s -1. We conclude that while the MP2 methods correctly predict the TS from a structural point of view, higher level energy corrections are needed for estimation of exact barrier height.

Culturable microorganisms associated with Sishen iron ore and their potential roles in biobeneficiation.

PubMed

Adeleke, Rasheed; Cloete, T E; Khasa, D P

2012-03-01

With one of the largest iron ore deposits in the world, South Africa is recognised to be among the top ten biggest exporters of iron ore. Increasing demand and consumption of this mineral triggered search for processing technologies, which can be utilised to "purify" the low-grade iron ore minerals that contain high levels of unwanted potassium (K) and phosphorus (P). This study investigated a potential biological method that can be further developed for the full biobeneficiation of low-grade iron ore minerals. Twenty-three bacterial strains that belong to Proteobacteria, Firmicutes, Bacteroidetes and Actinobateria were isolated from the iron ore minerals and identified with sequence homology and phylogenetic methods. The abilities of these isolates to lower the pH of the growth medium and solubilisation of tricalcium phosphate were used to screen them as potential mineral solubilisers. Eight isolates were successfully screened with this method and utilised in shake flask experiments using iron ore minerals as sources of K and P. The shake flask experiments revealed that all eight isolates have potentials to produce organic acids that aided the solubilisation of the iron ore minerals. In addition, all eight isolates produced high concentrations of gluconic acid followed by relatively lower concentrations of acetic, citric and propanoic acid. Scanning electron microscopy (SEM) and Fourier transform infrared (FTIR) analyses also indicated extracellular polymeric substances could play a role in mineral solubilisation.

Four-body extension of the continuum-discretized coupled-channels method

NASA Astrophysics Data System (ADS)

Descouvemont, P.

2018-06-01

I develop an extension of the continuum-discretized coupled-channels (CDCC) method to reactions where both nuclei present a low breakup threshold. This leads to a four-body model, where the only inputs are the interactions describing the colliding nuclei, and the four optical potentials between the fragments. Once these potentials are chosen, the model does not contain any additional parameter. First I briefly discuss the general formalism, and emphasize the need for dealing with large coupled-channel systems. The method is tested with existing benchmarks on 4 α bound states with the Ali-Bodmer potential. Then I apply the four-body CDCC to the 11Be+d system, where I consider the 10Be(0+,2+)+n configuration for 11Be. I show that breakup channels are crucial to reproduce the elastic cross section, but that core excitation plays a weak role. The 7Li+d system is investigated with an α +t cluster model for 7Li. I show that breakup channels significantly improve the agreement with the experimental cross section, but an additional imaginary term, simulating missing transfer channels, is necessary. The full CDCC results can be interpreted by equivalent potentials. For both systems, the real part is weakly affected by breakup channels, but the imaginary part is strongly modified. I suggest that the present wave functions could be used in future DWBA calculations.

Some calculations of transonic potential flow for the NACA 64A006 airfoil with oscillating flap

NASA Technical Reports Server (NTRS)

Bennett, R. M.; Bland, S. R.

1978-01-01

A method for calculating the transonic flow over steady and oscillating airfoils was developed by Isogai. It solves the full potential equation with a semi-implicit, time-marching, finite difference technique. Steady flow solutions are obtained from time asymptotic solutions for a steady airfoil. Corresponding oscillatory solutions are obtained by initiating an oscillation and marching in time for several cycles until a converged periodic solution is achieved. In this paper the method is described in general terms, and results are compared with experimental data for both steady flow and for oscillations at several values of reduced frequency. Good agreement for static pressures is shown for subcritical speeds, with increasing deviation as Mach number is increased into the supercritical speed range. Fair agreement with experiment was obtained at high reduced frequencies with larger deviations at low reduced frequencies.

First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in; Jain, Ekta, E-mail: jainekta05@gmail.com; Sanyal, S. P., E-mail: sps.physicsbu@gmail.com

2016-05-06

Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time.more » Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.« less

Analysis of dynamic brain oscillations: methodological advances.

PubMed

Le Van Quyen, Michel; Bragin, Anatol

2007-07-01

In recent years, new recording technologies have advanced such that, at high temporal and spatial resolutions, oscillations of neuronal networks can be identified from simultaneous, multisite recordings. However, because of the deluge of multichannel data generated by these experiments, achieving the full potential of parallel neuronal recordings also depends on the development of new mathematical methods that can extract meaningful information relating to time, frequency and space. Here, we aim to bridge this gap by focusing on up-to-date recording techniques for measurement of network oscillations and new analysis tools for their quantitative assessment. In particular, we emphasize how these methods can be applied, what property might be inferred from neuronal signals and potentially productive future directions. This review is part of the INMED and TINS special issue, Physiogenic and pathogenic oscillations: the beauty and the beast, derived from presentations at the annual INMED and TINS symposium (http://inmednet.com).

Transport coefficients of Quark-Gluon plasma with full QCD potential

NASA Astrophysics Data System (ADS)

J. P., Prasanth; Bannur, Vishnu M.

2018-05-01

The shear viscosity η, bulk viscosity ζ and their ratio with the entropy density, η / s, ζ / s have been studied in a quark-gluon plasma (QGP) within the cluster expansion method. The cluster expansion method allows us to include the interaction between the partons in the deconfined phase and to calculate the equation of state of quark-gluon plasma. It has been argued that the interactions present in the equation of state, the modified Cornell potential significantly contributes to the viscosity. The results obtained within our approaches agree with lattice quantum chromodynamics (LQCD) equation of state. We obtained η / s ≈ 0 . 128 within the temperature range T /Tc ∈ [ 0 . 9 , 1 . 5 ] which is very close to the theoretical lower bound η / s ≥ 1 /(4 π) in Yang-Mills theory. We also demonstrate that the effects of ζ / s at freezeout are possibly large.

FEM Techniques for High Stress Detection in Accelerated Fatigue Simulation

NASA Astrophysics Data System (ADS)

Veltri, M.

2016-09-01

This work presents the theory and a numerical validation study in support to a novel method for a priori identification of fatigue critical regions, with the aim to accelerate durability design in large FEM problems. The investigation is placed in the context of modern full-body structural durability analysis, where a computationally intensive dynamic solution could be required to identify areas with potential for fatigue damage initiation. The early detection of fatigue critical areas can drive a simplification of the problem size, leading to sensible improvement in solution time and model handling while allowing processing of the critical areas in higher detail. The proposed technique is applied to a real life industrial case in a comparative assessment with established practices. Synthetic damage prediction quantification and visualization techniques allow for a quick and efficient comparison between methods, outlining potential application benefits and boundaries.

Gauge-invariant expectation values of the energy of a molecule in an electromagnetic field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mandal, Anirban; Hunt, Katharine L. C.

In this paper, we show that the full Hamiltonian for a molecule in an electromagnetic field can be separated into a molecular Hamiltonian and a field Hamiltonian, both with gauge-invariant expectation values. The expectation value of the molecular Hamiltonian gives physically meaningful results for the energy of a molecule in a time-dependent applied field. In contrast, the usual partitioning of the full Hamiltonian into molecular and field terms introduces an arbitrary gauge-dependent potential into the molecular Hamiltonian and leaves a gauge-dependent form of the Hamiltonian for the field. With the usual partitioning of the Hamiltonian, this same problem of gaugemore » dependence arises even in the absence of an applied field, as we show explicitly by considering a gauge transformation from zero applied field and zero external potentials to zero applied field, but non-zero external vector and scalar potentials. We resolve this problem and also remove the gauge dependence from the Hamiltonian for a molecule in a non-zero applied field and from the field Hamiltonian, by repartitioning the full Hamiltonian. It is possible to remove the gauge dependence because the interaction of the molecular charges with the gauge potential cancels identically with a gauge-dependent term in the usual form of the field Hamiltonian. We treat the electromagnetic field classically and treat the molecule quantum mechanically, but nonrelativistically. Our derivation starts from the Lagrangian for a set of charged particles and an electromagnetic field, with the particle coordinates, the vector potential, the scalar potential, and their time derivatives treated as the variables in the Lagrangian. We construct the full Hamiltonian using a Lagrange multiplier method originally suggested by Dirac, partition this Hamiltonian into a molecular term H{sub m} and a field term H{sub f}, and show that both H{sub m} and H{sub f} have gauge-independent expectation values. Any gauge may be chosen for the calculations; but following our partitioning, the expectation values of the molecular Hamiltonian are identical to those obtained directly in the Coulomb gauge. As a corollary of this result, the power absorbed by a molecule from a time-dependent, applied electromagnetic field is equal to the time derivative of the non-adiabatic term in the molecular energy, in any gauge.« less

SU-C-206-07: A Practical Sparse View Ultra-Low Dose CT Acquisition Scheme for PET Attenuation Correction in the Extended Scan Field-Of-View

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miao, J; Fan, J; Gopinatha Pillai, A

Purpose: To further reduce CT dose, a practical sparse-view acquisition scheme is proposed to provide the same attenuation estimation as higher dose for PET imaging in the extended scan field-of-view. Methods: CT scans are often used for PET attenuation correction and can be acquired at very low CT radiation dose. Low dose techniques often employ low tube voltage/current accompanied with a smooth filter before backprojection to reduce CT image noise. These techniques can introduce bias in the conversion from HU to attenuation values, especially in the extended CT scan field-of-view (FOV). In this work, we propose an ultra-low dose CTmore » technique for PET attenuation correction based on sparse-view acquisition. That is, instead of an acquisition of full amount of views, only a fraction of views are acquired. We tested this technique on a 64-slice GE CT scanner using multiple phantoms. CT scan FOV truncation completion was performed based on the published water-cylinder extrapolation algorithm. A number of continuous views per rotation: 984 (full), 246, 123, 82 and 62 have been tested, corresponding to a CT dose reduction of none, 4x, 8x, 12x and 16x. We also simulated sparse-view acquisition by skipping views from the fully-acquired view data. Results: FBP reconstruction with Q. AC filter on reduced views in the full extended scan field-of-view possesses similar image quality to the reconstruction on acquired full view data. The results showed a further potential for dose reduction compared to the full acquisition, without sacrificing any significant attenuation support to the PET. Conclusion: With the proposed sparse-view method, one can potential achieve at least 2x more CT dose reduction compared to the current Ultra-Low Dose (ULD) PET/CT protocol. A pre-scan based dose modulation scheme can be combined with the above sparse-view approaches, which can even further reduce the CT scan dose during a PET/CT exam.« less

Comparison of iterative inverse coarse-graining methods

NASA Astrophysics Data System (ADS)

Rosenberger, David; Hanke, Martin; van der Vegt, Nico F. A.

2016-10-01

Deriving potentials for coarse-grained Molecular Dynamics (MD) simulations is frequently done by solving an inverse problem. Methods like Iterative Boltzmann Inversion (IBI) or Inverse Monte Carlo (IMC) have been widely used to solve this problem. The solution obtained by application of these methods guarantees a match in the radial distribution function (RDF) between the underlying fine-grained system and the derived coarse-grained system. However, these methods often fail in reproducing thermodynamic properties. To overcome this deficiency, additional thermodynamic constraints such as pressure or Kirkwood-Buff integrals (KBI) may be added to these methods. In this communication we test the ability of these methods to converge to a known solution of the inverse problem. With this goal in mind we have studied a binary mixture of two simple Lennard-Jones (LJ) fluids, in which no actual coarse-graining is performed. We further discuss whether full convergence is actually needed to achieve thermodynamic representability.

First-principles energy band calculation of Ruddlesden–Popper compound Sr{sub 3}Sn{sub 2}O{sub 7} using modified Becke–Johnson exchange potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamimura, Sunao, E-mail: kamimura-sunao@che.kyutech.ac.jp; National Institute of Advanced Industrial Science and Technology; Department of Molecular and Material Sciences, Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6-1 Kasuga Kouen, Kasuga, Fukuoka 816-8580 Japan

The electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is evaluated by the scalar-relativistic full potential linearized augmented plane wave (FLAPW+lo) method using the modified Becke–Johnson potential (Tran–Blaha potential) combined with the local density approximation correlation (MBJ–LDA). The fundamental gap between the valence band (VB) and conduction band (CB) is estimated to be 3.96 eV, which is close to the experimental value. Sn 5s states and Sr 4d states are predominant in the lower and upper CB, respectively. On the other hand, the lower VB is mainly composed of Sn 5s, 5p, and O 2p states, while the upper VB mainlymore » consists of O 2p states. These features of the DOS are well reflected by the optical transition between the upper VB and lower CB, as seen in the energy dependence of the dielectric function. Furthermore, the absorption coefficient estimated from the MBJ–LDA is similar to the experimental result. - Graphical abstract: Calculated energy band structure along the symmetry lines of the first BZ of Sr{sub 3}Sn{sub 2}O{sub 7} crystal obtained using the MBJ potential. - Highlights: • Electronic structure of Sr{sub 3}Sn{sub 2}O{sub 7} is calculated on the basis of MBJ–LDA method for the first time. • Band gap of Sr{sub 3}Sn{sub 2}O{sub 7} is determined accurately on the basis of MBJ–LDA method. • The experimental absorption spectrum of Sr{sub 3}Sn{sub 2}O{sub 7} produced by MBJ–LDA is more accurate than that obtained by GGA method.« less

Constructing the effect of alternative intervention strategies on historic epidemics.

PubMed

Cook, A R; Gibson, G J; Gottwald, T R; Gilligan, C A

2008-10-06

Data from historical epidemics provide a vital and sometimes under-used resource from which to devise strategies for future control of disease. Previous methods for retrospective analysis of epidemics, in which alternative interventions are compared, do not make full use of the information; by using only partial information on the historical trajectory, augmentation of control may lead to predictions of a paradoxical increase in disease. Here we introduce a novel statistical approach that takes full account of the available information in constructing the effect of alternative intervention strategies in historic epidemics. The key to the method lies in identifying a suitable mapping between the historic and notional outbreaks, under alternative control strategies. We do this by using the Sellke construction as a latent process linking epidemics. We illustrate the application of the method with two examples. First, using temporal data for the common human cold, we show the improvement under the new method in the precision of predictions for different control strategies. Second, we show the generality of the method for retrospective analysis of epidemics by applying it to a spatially extended arboreal epidemic in which we demonstrate the relative effectiveness of host culling strategies that differ in frequency and spatial extent. Some of the inferential and philosophical issues that arise are discussed along with the scope of potential application of the new method.

Community assessment techniques and the implications for rarefaction and extrapolation with Hill numbers.

PubMed

Cox, Kieran D; Black, Morgan J; Filip, Natalia; Miller, Matthew R; Mohns, Kayla; Mortimor, James; Freitas, Thaise R; Greiter Loerzer, Raquel; Gerwing, Travis G; Juanes, Francis; Dudas, Sarah E

2017-12-01

Diversity estimates play a key role in ecological assessments. Species richness and abundance are commonly used to generate complex diversity indices that are dependent on the quality of these estimates. As such, there is a long-standing interest in the development of monitoring techniques, their ability to adequately assess species diversity, and the implications for generated indices. To determine the ability of substratum community assessment methods to capture species diversity, we evaluated four methods: photo quadrat, point intercept, random subsampling, and full quadrat assessments. Species density, abundance, richness, Shannon diversity, and Simpson diversity were then calculated for each method. We then conducted a method validation at a subset of locations to serve as an indication for how well each method captured the totality of the diversity present. Density, richness, Shannon diversity, and Simpson diversity estimates varied between methods, despite assessments occurring at the same locations, with photo quadrats detecting the lowest estimates and full quadrat assessments the highest. Abundance estimates were consistent among methods. Sample-based rarefaction and extrapolation curves indicated that differences between Hill numbers (richness, Shannon diversity, and Simpson diversity) were significant in the majority of cases, and coverage-based rarefaction and extrapolation curves confirmed that these dissimilarities were due to differences between the methods, not the sample completeness. Method validation highlighted the inability of the tested methods to capture the totality of the diversity present, while further supporting the notion of extrapolating abundances. Our results highlight the need for consistency across research methods, the advantages of utilizing multiple diversity indices, and potential concerns and considerations when comparing data from multiple sources.

Applications of a General Finite-Difference Method for Calculating Bending Deformations of Solid Plates

NASA Technical Reports Server (NTRS)

Walton, William C., Jr.

1960-01-01

This paper reports the findings of an investigation of a finite - difference method directly applicable to calculating static or simple harmonic flexures of solid plates and potentially useful in other problems of structural analysis. The method, which was proposed in doctoral thesis by John C. Houbolt, is based on linear theory and incorporates the principle of minimum potential energy. Full realization of its advantages requires use of high-speed computing equipment. After a review of Houbolt's method, results of some applications are presented and discussed. The applications consisted of calculations of the natural modes and frequencies of several uniform-thickness cantilever plates and, as a special case of interest, calculations of the modes and frequencies of the uniform free-free beam. Computed frequencies and nodal patterns for the first five or six modes of each plate are compared with existing experiments, and those for one plate are compared with another approximate theory. Beam computations are compared with exact theory. On the basis of the comparisons it is concluded that the method is accurate and general in predicting plate flexures, and additional applications are suggested. An appendix is devoted t o computing procedures which evolved in the progress of the applications and which facilitate use of the method in conjunction with high-speed computing equipment.

Solid phase excitation-emission fluorescence method for the classification of complex substances: Cortex Phellodendri and other traditional Chinese medicines as examples.

PubMed

Gu, Yao; Ni, Yongnian; Kokot, Serge

2012-09-13

A novel, simple and direct fluorescence method for analysis of complex substances and their potential substitutes has been researched and developed. Measurements involved excitation and emission (EEM) fluorescence spectra of powdered, complex, medicinal herbs, Cortex Phellodendri Chinensis (CPC) and the similar Cortex Phellodendri Amurensis (CPA); these substances were compared and discriminated from each other and the potentially adulterated samples (Caulis mahoniae (CM) and David poplar bark (DPB)). Different chemometrics methods were applied for resolution of the complex spectra, and the excitation spectra were found to be the most informative; only the rank-ordering PROMETHEE method was able to classify the samples with single ingredients (CPA, CPC, CM) or those with binary mixtures (CPA/CPC, CPA/CM, CPC/CM). Interestingly, it was essential to use the geometrical analysis for interactive aid (GAIA) display for a full understanding of the classification results. However, these two methods, like the other chemometrics models, were unable to classify composite spectral matrices consisting of data from samples of single ingredients and binary mixtures; this suggested that the excitation spectra of the different samples were very similar. However, the method is useful for classification of single-ingredient samples and, separately, their binary mixtures; it may also be applied for similar classification work with other complex substances.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Greene, Samuel M., E-mail: samuel.greene@chem.ox.ac.uk; Shan, Xiao, E-mail: xiao.shan@chem.ox.ac.uk; Clary, David C., E-mail: david.clary@chem.ox.ac.u

Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives aremore » obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.« less

Fully Bayesian tests of neutrality using genealogical summary statistics.

PubMed

Drummond, Alexei J; Suchard, Marc A

2008-10-31

Many data summary statistics have been developed to detect departures from neutral expectations of evolutionary models. However questions about the neutrality of the evolution of genetic loci within natural populations remain difficult to assess. One critical cause of this difficulty is that most methods for testing neutrality make simplifying assumptions simultaneously about the mutational model and the population size model. Consequentially, rejecting the null hypothesis of neutrality under these methods could result from violations of either or both assumptions, making interpretation troublesome. Here we harness posterior predictive simulation to exploit summary statistics of both the data and model parameters to test the goodness-of-fit of standard models of evolution. We apply the method to test the selective neutrality of molecular evolution in non-recombining gene genealogies and we demonstrate the utility of our method on four real data sets, identifying significant departures of neutrality in human influenza A virus, even after controlling for variation in population size. Importantly, by employing a full model-based Bayesian analysis, our method separates the effects of demography from the effects of selection. The method also allows multiple summary statistics to be used in concert, thus potentially increasing sensitivity. Furthermore, our method remains useful in situations where analytical expectations and variances of summary statistics are not available. This aspect has great potential for the analysis of temporally spaced data, an expanding area previously ignored for limited availability of theory and methods.

Using Transmural Regularization and Dynamic Modeling for Non-Invasive Cardiac Potential Imaging of Endocardial Pacing with Imprecise Thoracic Geometry

PubMed Central

Erem, Burak; Coll-Font, Jaume; Orellana, Ramon Martinez; Štóvíček, Petr; Brooks, Dana H.

2014-01-01

Cardiac electrical imaging from body surface potential measurements is increasingly being seen as a technology with the potential for use in the clinic, for example for pre-procedure planning or during-treatment guidance for ventricular arrhythmia ablation procedures. However several important impediments to widespread adoption of this technology remain to be effectively overcome. Here we address two of these impediments: the difficulty of reconstructing electric potentials on the inner (endocardial) as well as outer (epicardial) surfaces of the ventricles, and the need for full anatomical imaging of the subject’s thorax to build an accurate subject-specific geometry. We introduce two new features in our reconstruction algorithm: a non-linear low-order dynamic parameterization derived from the measured body surface signals, and a technique to jointly regularize both surfaces. With these methodological innovations in combination, it is possible to reconstruct endocardial activation from clinically acquired measurements with an imprecise thorax geometry. In particular we test the method using body surface potentials acquired from three subjects during clinical procedures where the subjects’ hearts were paced on their endocardia using a catheter device. Our geometric models were constructed using a set of CT scans limited in axial extent to the immediate region near the heart. The catheter system provides a reference location to which we compare our results. We compare our estimates of pacing site localization, in terms of both accuracy and stability, to those reported in a recent clinical publication [1], where a full set of CT scans were available and only epicardial potentials were reconstructed. PMID:24595345

Using Eye Trackers for Usability Evaluation of Health Information Technology: A Systematic Literature Review

PubMed Central

Yang, Yushi

2015-01-01

Background Eye-tracking technology has been used to measure human cognitive processes and has the potential to improve the usability of health information technology (HIT). However, it is still unclear how the eye-tracking method can be integrated with other traditional usability methodologies to achieve its full potential. Objective The objective of this study was to report on HIT evaluation studies that have used eye-tracker technology, and to envision the potential use of eye-tracking technology in future research. Methods We used four reference databases to initially identify 5248 related papers, which resulted in only 9 articles that met our inclusion criteria. Results Eye-tracking technology was useful in finding usability problems in many ways, but is still in its infancy for HIT usability evaluation. Limited types of HITs have been evaluated by eye trackers, and there has been a lack of evaluation research in natural settings. Conclusions More research should be done in natural settings to discover the real contextual-based usability problems of clinical and mobile HITs using eye-tracking technology with more standardized methodologies and guidance. PMID:27026079

A new generation of effective core potentials for correlated calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani

Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtainmore » higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.« less

A new generation of effective core potentials for correlated calculations

DOE PAGES

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; ...

2017-12-12

Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtainmore » higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.« less

Evaluation of Süleymanköy (Diyarbakir, Eastern Turkey) and Seferihisar (Izmir, Western Turkey) Self Potential Anomalies with Multilayer Perceptron Neural Networks

NASA Astrophysics Data System (ADS)

Kaftan, Ilknur; Sindirgi, Petek

2013-04-01

Self-potential (SP) is one of the oldest geophysical methods that provides important information about near-surface structures. Several methods have been developed to interpret SP data using simple geometries. This study investigated inverse solution of a buried, polarized sphere-shaped self-potential (SP ) anomaly via Multilayer Perceptron Neural Networks ( MLPNN ). The polarization angle ( α ) and depth to the centre of sphere ( h )were estimated. The MLPNN is applied to synthetic and field SP data. In order to see the capability of the method in detecting the number of sources, MLPNN was applied to different spherical models at different depths and locations.. Additionally, the performance of MLPNN was tested by adding random noise to the same synthetic test data. The sphere model successfully obtained similar parameters under different S/N ratios. Then, MLPNN method was applied to two field examples. The first one is the cross section taken from the SP anomaly map of the Ergani-Süleymanköy (Turkey) copper mine. MLPNN was also applied to SP data from Seferihisar Izmir (Western Turkey) geothermal field. The MLPNN results showed good agreement with the original synthetic data set. The effect of The technique gave satisfactory results following the addition of 5% and 10% Gaussian noise levels. The MLPNN results were compared to other SP interpretation techniques, such as Normalized Full Gradient (NFG), inverse solution and nomogram methods. All of the techniques showed strong similarity. Consequently, the synthetic and field applications of this study show that MLPNN provides reliable evaluation of the self potential data modelled by the sphere model.

Ultrafast current imaging by Bayesian inversion

DOE Data Explorer

Somnath, Suhas; Law, Kody J. H.; Morozovska, Anna; Maksymovych, Petro; Kim, Yunseok; Lu, Xiaoli; Alexe, Marin; Archibald, Richard K; Kalinin, Sergei V; Jesse, Stephen; Vasudevan, Rama K

2016-01-01

Spectroscopic measurements of current-voltage curves in scanning probe microscopy is the earliest and one of the most common methods for characterizing local energy-dependent electronic properties, providing insight into superconductive, semiconductor, and memristive behaviors. However, the quasistatic nature of these measurements renders them extremely slow. Here, we demonstrate a fundamentally new approach for dynamic spectroscopic current imaging via full information capture and Bayesian inference analysis. This "general-mode I-V"method allows three orders of magnitude faster rates than presently possible. The technique is demonstrated by acquiring I-V curves in ferroelectric nanocapacitors, yielding >100,000 I-V curves in <20 minutes. This allows detection of switching currents in the nanoscale capacitors, as well as determination of dielectric constant. These experiments show the potential for the use of full information capture and Bayesian inference towards extracting physics from rapid I-V measurements, and can be used for transport measurements in both atomic force and scanning tunneling microscopy. The data was analyzed using pycroscopy - an open-source python package available at https://github.com/pycroscopy/pycroscopy

Application and performance of an ML-EM algorithm in NEXT

NASA Astrophysics Data System (ADS)

Simón, A.; Lerche, C.; Monrabal, F.; Gómez-Cadenas, J. J.; Álvarez, V.; Azevedo, C. D. R.; Benlloch-Rodríguez, J. M.; Borges, F. I. G. M.; Botas, A.; Cárcel, S.; Carrión, J. V.; Cebrián, S.; Conde, C. A. N.; Díaz, J.; Diesburg, M.; Escada, J.; Esteve, R.; Felkai, R.; Fernandes, L. M. P.; Ferrario, P.; Ferreira, A. L.; Freitas, E. D. C.; Goldschmidt, A.; González-Díaz, D.; Gutiérrez, R. M.; Hauptman, J.; Henriques, C. A. O.; Hernandez, A. I.; Hernando Morata, J. A.; Herrero, V.; Jones, B. J. P.; Labarga, L.; Laing, A.; Lebrun, P.; Liubarsky, I.; López-March, N.; Losada, M.; Martín-Albo, J.; Martínez-Lema, G.; Martínez, A.; McDonald, A. D.; Monteiro, C. M. B.; Mora, F. J.; Moutinho, L. M.; Muñoz Vidal, J.; Musti, M.; Nebot-Guinot, M.; Novella, P.; Nygren, D. R.; Palmeiro, B.; Para, A.; Pérez, J.; Querol, M.; Renner, J.; Ripoll, L.; Rodríguez, J.; Rogers, L.; Santos, F. P.; dos Santos, J. M. F.; Sofka, C.; Sorel, M.; Stiegler, T.; Toledo, J. F.; Torrent, J.; Tsamalaidze, Z.; Veloso, J. F. C. A.; Webb, R.; White, J. T.; Yahlali, N.

2017-08-01

The goal of the NEXT experiment is the observation of neutrinoless double beta decay in 136Xe using a gaseous xenon TPC with electroluminescent amplification and specialized photodetector arrays for calorimetry and tracking. The NEXT Collaboration is exploring a number of reconstruction algorithms to exploit the full potential of the detector. This paper describes one of them: the Maximum Likelihood Expectation Maximization (ML-EM) method, a generic iterative algorithm to find maximum-likelihood estimates of parameters that has been applied to solve many different types of complex inverse problems. In particular, we discuss a bi-dimensional version of the method in which the photosensor signals integrated over time are used to reconstruct a transverse projection of the event. First results show that, when applied to detector simulation data, the algorithm achieves nearly optimal energy resolution (better than 0.5% FWHM at the Q value of 136Xe) for events distributed over the full active volume of the TPC.

A Comparison of Computational Aeroacoustic Prediction Methods for Transonic Rotor Noise

NASA Technical Reports Server (NTRS)

Brentner, Kenneth S.; Lyrintzis, Anastasios; Koutsavdis, Evangelos K.

1996-01-01

This paper compares two methods for predicting transonic rotor noise for helicopters in hover and forward flight. Both methods rely on a computational fluid dynamics (CFD) solution as input to predict the acoustic near and far fields. For this work, the same full-potential rotor code has been used to compute the CFD solution for both acoustic methods. The first method employs the acoustic analogy as embodied in the Ffowcs Williams-Hawkings (FW-H) equation, including the quadrupole term. The second method uses a rotating Kirchhoff formulation. Computed results from both methods are compared with one other and with experimental data for both hover and advancing rotor cases. The results are quite good for all cases tested. The sensitivity of both methods to CFD grid resolution and to the choice of the integration surface/volume is investigated. The computational requirements of both methods are comparable; in both cases these requirements are much less than the requirements for the CFD solution.

A Novel Pairwise Comparison-Based Method to Determine Radiation Dose Reduction Potentials of Iterative Reconstruction Algorithms, Exemplified Through Circle of Willis Computed Tomography Angiography.

PubMed

Ellmann, Stephan; Kammerer, Ferdinand; Brand, Michael; Allmendinger, Thomas; May, Matthias S; Uder, Michael; Lell, Michael M; Kramer, Manuel

2016-05-01

The aim of this study was to determine the dose reduction potential of iterative reconstruction (IR) algorithms in computed tomography angiography (CTA) of the circle of Willis using a novel method of evaluating the quality of radiation dose-reduced images. This study relied on ReconCT, a proprietary reconstruction software that allows simulating CT scans acquired with reduced radiation dose based on the raw data of true scans. To evaluate the performance of ReconCT in this regard, a phantom study was performed to compare the image noise of true and simulated scans within simulated vessels of a head phantom. That followed, 10 patients scheduled for CTA of the circle of Willis were scanned according to our institute's standard protocol (100 kV, 145 reference mAs). Subsequently, CTA images of these patients were reconstructed as either a full-dose weighted filtered back projection or with radiation dose reductions down to 10% of the full-dose level and Sinogram-Affirmed Iterative Reconstruction (SAFIRE) with either strength 3 or 5. Images were marked with arrows pointing on vessels of different sizes, and image pairs were presented to observers. Five readers assessed image quality with 2-alternative forced choice comparisons. In the phantom study, no significant differences were observed between the noise levels of simulated and true scans in filtered back projection, SAFIRE 3, and SAFIRE 5 reconstructions.The dose reduction potential for patient scans showed a strong dependence on IR strength as well as on the size of the vessel of interest. Thus, the potential radiation dose reductions ranged from 84.4% for the evaluation of great vessels reconstructed with SAFIRE 5 to 40.9% for the evaluation of small vessels reconstructed with SAFIRE 3. This study provides a novel image quality evaluation method based on 2-alternative forced choice comparisons. In CTA of the circle of Willis, higher IR strengths and greater vessel sizes allowed higher degrees of radiation dose reduction.

Methods for increasing the rate of anammox attachment in a sidestream deammonification MBBR.

PubMed

Klaus, Stephanie; McLee, Patrick; Schuler, Andrew J; Bott, Charles

2016-01-01

Deammonification (partial nitritation-anammox) is a proven process for the treatment of high-nitrogen waste streams, but long startup time is a known drawback of this technology. In a deammonification moving bed biofilm reactor (MBBR), startup time could potentially be decreased by increasing the attachment rate of anammox bacteria (AMX) on virgin plastic media. Previous studies have shown that bacterial adhesion rates can be increased by surface modification or by the development of a preliminary biofilm. This is the first study on increasing AMX attachment rates in a deammonification MBBR using these methods. Experimental media consisted of three different wet-chemical surface treatments, and also media transferred from a full-scale mainstream fully nitrifying integrated fixed-film activated sludge (IFAS) reactor. Following startup of a full-scale deammonification reactor, the experimental media were placed in the full-scale reactor and removed for activity rate measurements and biomass testing after 1 and 2 months. The media transferred from the IFAS process exhibited a rapid increase in AMX activity rates (1.1 g/m(2)/day NH(4)(+) removal and 1.4 g/m(2)/day NO(2)(-) removal) as compared to the control (0.2 g/m(2)/day NH(4)(+) removal and 0.1 g/m(2)/day NO(2)(-) removal) after 1 month. Two out of three of the surface modifications resulted in significantly higher AMX activity than the control at 1 and 2 months. No nitrite oxidizing bacteria activity was detected in either the surface modified media or IFAS media batch tests. The results indicate that startup time of a deammonification MBBR could potentially be decreased through surface modification of the plastic media or through the transfer of media from a mature IFAS process.

Methods of space radiation dose analysis with applications to manned space systems

NASA Technical Reports Server (NTRS)

Langley, R. W.; Billings, M. P.

1972-01-01

The full potential of state-of-the-art space radiation dose analysis for manned missions has not been exploited. Point doses have been overemphasized, and the critical dose to the bone marrow has been only crudely approximated, despite the existence of detailed man models and computer codes for dose integration in complex geometries. The method presented makes it practical to account for the geometrical detail of the astronaut as well as the vehicle. Discussed are the major assumptions involved and the concept of applying the results of detailed proton dose analysis to the real-time interpretation of on-board dosimetric measurements.

Theoretical investigations on structural, elastic and electronic properties of thallium halides

NASA Astrophysics Data System (ADS)

Singh, Rishi Pal; Singh, Rajendra Kumar; Rajagopalan, Mathrubutham

2011-04-01

Theoretical investigations on structural, elastic and electronic properties, viz. ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Grüneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data.

Noninvasive control of dental calculus removal: qualification of two fluorescence methods

NASA Astrophysics Data System (ADS)

Gonchukov, S.; Sukhinina, A.; Bakhmutov, D.; Biryukova, T.

2013-02-01

The main condition of periodontitis prevention is the full calculus removal from the teeth surface. This procedure should be fulfilled without harming adjacent unaffected tooth tissues. Nevertheless the problem of sensitive and precise estimating of tooth-calculus interface exists and potential risk of hard tissue damage remains. In this work it was shown that fluorescence diagnostics during calculus removal can be successfully used for precise noninvasive detection of calculus-tooth interface. In so doing the simple implementation of this method free from the necessity of spectrometer using can be employed. Such a simple implementation of calculus detection set-up can be aggregated with the devices of calculus removing.

Accelerating acquisition strategies for low-frequency conductivity imaging using MREIT

NASA Astrophysics Data System (ADS)

Song, Yizhuang; Seo, Jin Keun; Chauhan, Munish; Indahlastari, Aprinda; Ashok Kumar, Neeta; Sadleir, Rosalind

2018-02-01

We sought to improve efficiency of magnetic resonance electrical impedance tomography data acquisition so that fast conductivity changes or electric field variations could be monitored. Undersampling of k-space was used to decrease acquisition times in spin-echo-based sequences by a factor of two. Full MREIT data were reconstructed using continuity assumptions and preliminary scans gathered without current. We found that phase data were reconstructed faithfully from undersampled data. Conductivity reconstructions of phantom data were also possible. Therefore, undersampled k-space methods can potentially be used to accelerate MREIT acquisition. This method could be an advantage in imaging real-time conductivity changes with MREIT.

Pair production in low-energy collisions of uranium nuclei beyond the monopole approximation

NASA Astrophysics Data System (ADS)

Maltsev, I. A.; Shabaev, V. M.; Tupitsyn, I. I.; Kozhedub, Y. S.; Plunien, G.; Stöhlker, Th.

2017-10-01

A method for calculation of electron-positron pair production in low-energy heavy-ion collisions beyond the monopole approximation is presented. The method is based on the numerical solving of the time-dependent Dirac equation with the full two-center potential. The one-electron wave functions are expanded in the finite basis set constructed on the two-dimensional spatial grid. Employing the developed approach the probabilities of bound-free pair production are calculated for collisions of bare uranium nuclei at the energy near the Coulomb barrier. The obtained results are compared with the corresponding values calculated in the monopole approximation.

Integration of Geophysical Methods By A Generalised Probability Tomography Approach

NASA Astrophysics Data System (ADS)

Mauriello, P.; Patella, D.

In modern science, the propensity interpretative approach stands on the assumption that any physical system consists of two kinds of reality: actual and potential. Also geophysical data systems have potentialities that extend far beyond the few actual models normally attributed to them. Indeed, any geophysical data set is in itself quite inherently ambiguous. Classical deterministic inversion, including tomography, usu- ally forces a measured data set to collapse into a few rather subjective models based on some available a priori information. Classical interpretation is thus an intrinsically limited approach requiring a very deep logical extension. We think that a way to high- light a system full potentiality is to introduce probability as the leading paradigm in dealing with field data systems. Probability tomography has been recently introduced as a completely new approach to data interpretation. Probability tomography has been originally formulated for the self-potential method. It has been then extended to geo- electric, natural source electromagnetic induction, gravity and magnetic methods. Fol- lowing the same rationale, in this paper we generalize the probability tomography the- ory to a generic geophysical anomaly vector field, including the treatment for scalar fields as a particular case. This generalization makes then possible to address for the first time the problem of the integration of different methods by a conjoint probabil- ity tomography imaging procedure. The aim is to infer the existence of an unknown buried object through the analysis of an ad hoc occurrence probability function, blend- ing the physical messages brought forth by a set of singularly observed anomalies.

Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules

NASA Astrophysics Data System (ADS)

Feller, David

2017-07-01

Benchmark adiabatic ionization potentials were obtained with the Feller-Peterson-Dixon (FPD) theoretical method for a collection of 48 atoms and small molecules. In previous studies, the FPD method demonstrated an ability to predict atomization energies (heats of formation) and electron affinities well within a 95% confidence level of ±1 kcal/mol. Large 1-particle expansions involving correlation consistent basis sets (up to aug-cc-pV8Z in many cases and aug-cc-pV9Z for some atoms) were chosen for the valence CCSD(T) starting point calculations. Despite their cost, these large basis sets were chosen in order to help minimize the residual basis set truncation error and reduce dependence on approximate basis set limit extrapolation formulas. The complementary n-particle expansion included higher order CCSDT, CCSDTQ, or CCSDTQ5 (coupled cluster theory with iterative triple, quadruple, and quintuple excitations) corrections. For all of the chemical systems examined here, it was also possible to either perform explicit full configuration interaction (CI) calculations or to otherwise estimate the full CI limit. Additionally, corrections associated with core/valence correlation, scalar relativity, anharmonic zero point vibrational energies, non-adiabatic effects, and other minor factors were considered. The root mean square deviation with respect to experiment for the ionization potentials was 0.21 kcal/mol (0.009 eV). The corresponding level of agreement for molecular enthalpies of formation was 0.37 kcal/mol and for electron affinities 0.20 kcal/mol. Similar good agreement with experiment was found in the case of molecular structures and harmonic frequencies. Overall, the combination of energetic, structural, and vibrational data (655 comparisons) reflects the consistent ability of the FPD method to achieve close agreement with experiment for small molecules using the level of theory applied in this study.

International Conference on Hyperbolic Problems (2nd). Theory, Numerical Methods and Applications, 14-18 March 1988

DTIC Science & Technology

1988-01-01

of this abstract got a spontaneous development of a transverse wave-strucure in a shock-oriented coordinate system without per- turbing the global ...We develop a formal asymptotic theory for hyperbolic conservation laws with large amplitude, rapidly varying initial data [1]. For small times, the...HUnefelderstr. 1-S, D-2800 Bremen 1 Today the most accurate and cost effective industrial codes used for aircraft design are based on full potential equations

Artificial neural networks applied to quantitative elemental analysis of organic material using PIXE

NASA Astrophysics Data System (ADS)

Correa, R.; Chesta, M. A.; Morales, J. R.; Dinator, M. I.; Requena, I.; Vila, I.

2006-08-01

An artificial neural network (ANN) has been trained with real-sample PIXE (particle X-ray induced emission) spectra of organic substances. Following the training stage ANN was applied to a subset of similar samples thus obtaining the elemental concentrations in muscle, liver and gills of Cyprinus carpio. Concentrations obtained with the ANN method are in full agreement with results from one standard analytical procedure, showing the high potentiality of ANN in PIXE quantitative analyses.

Ground-state hyperfine splitting for Rb, Cs, Fr, Ba+, and Ra+

NASA Astrophysics Data System (ADS)

Ginges, J. S. M.; Volotka, A. V.; Fritzsche, S.

2017-12-01

We have systematically investigated the ground-state hyperfine structure for alkali-metal atoms 87Rb,133Cs, and 211Fr and alkali-metal-like ions +135Ba and +225Ra, which are of particular interest for parity violation studies. The quantum electrodynamic one-loop radiative corrections have been rigorously evaluated within an extended Furry picture employing core-Hartree and Kohn-Sham atomic potentials. Moreover, the effect of the nuclear magnetization distribution on the hyperfine structure intervals has been studied in detail and its uncertainty has been estimated. Finally, the theoretical description of the hyperfine structure has been completed with full many-body calculations performed in the all-orders correlation potential method.

WFIRST: Microlensing Analysis Data Challenge

NASA Astrophysics Data System (ADS)

Street, Rachel; WFIRST Microlensing Science Investigation Team

2018-01-01

WFIRST will produce thousands of high cadence, high photometric precision lightcurves of microlensing events, from which a wealth of planetary and stellar systems will be discovered. However, the analysis of such lightcurves has historically been very time consuming and expensive in both labor and computing facilities. This poses a potential bottleneck to deriving the full science potential of the WFIRST mission. To address this problem, the WFIRST Microlensing Science Investigation Team designing a series of data challenges to stimulate research to address outstanding problems of microlensing analysis. These range from the classification and modeling of triple lens events to methods to efficiently yet thoroughly search a high-dimensional parameter space for the best fitting models.

Thermodynamic integration of the free energy along a reaction coordinate in Cartesian coordinates

NASA Astrophysics Data System (ADS)

den Otter, W. K.

2000-05-01

A generalized formulation of the thermodynamic integration (TI) method for calculating the free energy along a reaction coordinate is derived. Molecular dynamics simulations with a constrained reaction coordinate are used to sample conformations. These are then projected onto conformations with a higher value of the reaction coordinate by means of a vector field. The accompanying change in potential energy plus the divergence of the vector field constitute the derivative of the free energy. Any vector field meeting some simple requirements can be used as the basis of this TI expression. Two classes of vector fields are of particular interest here. The first recovers the conventional TI expression, with its cumbersome dependence on a full set of generalized coordinates. As the free energy is a function of the reaction coordinate only, it should in principle be possible to derive an expression depending exclusively on the definition of the reaction coordinate. This objective is met by the second class of vector fields to be discussed. The potential of mean constraint force (PMCF) method, after averaging over the unconstrained momenta, falls in this second class. The new method is illustrated by calculations on the isomerization of n-butane, and is compared with existing methods.

The Role of 16S rRNA Gene Sequencing in Identification of Microorganisms Misidentified by Conventional Methods

PubMed Central

Petti, C. A.; Polage, C. R.; Schreckenberger, P.

2005-01-01

Traditional methods for microbial identification require the recognition of differences in morphology, growth, enzymatic activity, and metabolism to define genera and species. Full and partial 16S rRNA gene sequencing methods have emerged as useful tools for identifying phenotypically aberrant microorganisms. We report on three bacterial blood isolates from three different College of American Pathologists-certified laboratories that were referred to ARUP Laboratories for definitive identification. Because phenotypic identification suggested unusual organisms not typically associated with the submitted clinical diagnosis, consultation with the Medical Director was sought and further testing was performed including partial 16S rRNA gene sequencing. All three patients had endocarditis, and conventional methods identified isolates from patients A, B, and C as a Facklamia sp., Eubacterium tenue, and a Bifidobacterium sp. 16S rRNA gene sequencing identified the isolates as Enterococcus faecalis, Cardiobacterium valvarum, and Streptococcus mutans, respectively. We conclude that the initial identifications of these three isolates were erroneous, may have misled clinicians, and potentially impacted patient care. 16S rRNA gene sequencing is a more objective identification tool, unaffected by phenotypic variation or technologist bias, and has the potential to reduce laboratory errors. PMID:16333109

Platelet-activating factor and group I metabotropic glutamate receptors interact for full development and maintenance of long-term potentiation in the rat medial vestibular nuclei.

PubMed

Grassi, S; Francescangeli, E; Goracci, G; Pettorossi, V E

1999-01-01

In rat brainstem slices, we investigated the interaction between platelet-activating factor and group I metabotropic glutamate receptors in mediating long-term potentiation within the medial vestibular nuclei. We analysed the N1 field potential wave evoked in the ventral portion of the medial vestibular nuclei by primary vestibular afferent stimulation. The group I metabotropic glutamate receptor antagonist, (R,S)-1-aminoindan-1,5-dicarboxylic acid, prevented long-term potentiation induced by a platelet-activating factor analogue [1-O-hexadecyl-2-O-(methylcarbamyl)-sn-glycero-3-phosphocholine], as well as the full development of potentiation, induced by high-frequency stimulation under the blocking agent for synaptosomal platelet-activating factor receptors (ginkolide B), at drug washout. However, potentiation directly induced by the group I glutamate metabotropic receptor agonist, (R,S)-3,5-dihydroxyphenylglycine, was reduced by ginkolide B. These findings suggest that platelet-activating factor, whether exogenous or released following potentiation induction, exerts its effect through presynaptic group I metabotropic glutamate receptors, mediating the increase of glutamate release. In addition, we found that this mechanism, which led to full potentiation through presynaptic group I metabotropic glutamate receptor activation, was inactivated soon after application of potentiation-inducing stimulus. In fact, the long-lasting block of the platelet-activating factor and metabotropic glutamate receptors prevented the full potentiation development and the induced potentiation progressively declined to null. Moreover, ginkolide B, given when high-frequency-dependent potentiation was established, only reduced it within 5 min after potentiation induction. We conclude that to fully develop vestibular long-term potentiation requires presynaptic events. Platelet-activating factor, released after the activation of postsynaptic mechanisms which induce potentiation, is necessary for coupling postsynaptic and presynaptic phenomena, through the activation of group I metabotropic glutamate receptors, and its action lasts only for a short period. If this coupling does not occur, a full and long-lasting potentiation cannot develop.

Improved accuracy for finite element structural analysis via a new integrated force method

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Hopkins, Dale A.; Aiello, Robert A.; Berke, Laszlo

1992-01-01

A comparative study was carried out to determine the accuracy of finite element analyses based on the stiffness method, a mixed method, and the new integrated force and dual integrated force methods. The numerical results were obtained with the following software: MSC/NASTRAN and ASKA for the stiffness method; an MHOST implementation method for the mixed method; and GIFT for the integrated force methods. The results indicate that on an overall basis, the stiffness and mixed methods present some limitations. The stiffness method generally requires a large number of elements in the model to achieve acceptable accuracy. The MHOST method tends to achieve a higher degree of accuracy for course models than does the stiffness method implemented by MSC/NASTRAN and ASKA. The two integrated force methods, which bestow simultaneous emphasis on stress equilibrium and strain compatibility, yield accurate solutions with fewer elements in a model. The full potential of these new integrated force methods remains largely unexploited, and they hold the promise of spawning new finite element structural analysis tools.

A self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostatics

NASA Astrophysics Data System (ADS)

Zahid, F.; Paulsson, M.; Polizzi, E.; Ghosh, A. W.; Siddiqui, L.; Datta, S.

2005-08-01

We present a transport model for molecular conduction involving an extended Hückel theoretical treatment of the molecular chemistry combined with a nonequilibrium Green's function treatment of quantum transport. The self-consistent potential is approximated by CNDO (complete neglect of differential overlap) method and the electrostatic effects of metallic leads (bias and image charges) are included through a three-dimensional finite element method. This allows us to capture spatial details of the electrostatic potential profile, including effects of charging, screening, and complicated electrode configurations employing only a single adjustable parameter to locate the Fermi energy. As this model is based on semiempirical methods it is computationally inexpensive and flexible compared to ab initio models, yet at the same time it is able to capture salient qualitative features as well as several relevant quantitative details of transport. We apply our model to investigate recent experimental data on alkane dithiol molecules obtained in a nanopore setup. We also present a comparison study of single molecule transistors and identify electronic properties that control their performance.

First Experiences Of ISFOC In The Maintenance Of CPV Plants

NASA Astrophysics Data System (ADS)

Sánchez, D.; Martínez, M.; Gil, E.; Rubio, F.; Pachón, J. L.; Banda, P.

2010-10-01

ISFOC CPV Plants are now working in normal operation, so ISFOC is beginning with the Maintenance. Like a first approximation, we have analyzed the incidences in the Energy generation. This analysis results that the tracker is the most vulnerable element of the installation, what it is reasonable, because it is the only mechanical element. In this business, the corrective actions for the Maintenance are very expensive; therefore it is mandatory to define a good policy for the Preventive Maintenance. With this idea, ISFOC is implementing Industrial tools (SCP) to control the Energy generation in order to maintain the Plants operating at its full potential. In this paper, we present the approach we are making to adapt the method to measure the energy generated by the concentrators and how the control charts can be used to organize the Preventive Maintenance actions. Finally, the first results are presented, where we show the potential of this method to organize the Maintenance at the same time we have initial calculations for the availability of the plants obtained with this method.

State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J = 0).

PubMed

Cvitaš, Marko T; Althorpe, Stuart C

2011-01-14

We extend to full dimensionality a recently developed wave packet method [M. T. Cvitaš and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] for computing the state-to-state quantum dynamics of AB + CD → ABC + D reactions and also increase the computational efficiency of the method. This is done by introducing a new set of product coordinates, by applying the Crank-Nicholson approximation to the angular kinetic energy part of the split-operator propagator and by using a symmetry-adapted basis-to-grid transformation to evaluate integrals over the potential energy surface. The newly extended method is tested on the benchmark OH + H(2) → H(2)O + H reaction, where it allows us to obtain accurately converged state-to-state reaction probabilities (on the Wu-Schatz-Fang-Lendvay-Harding potential energy surface) with modest computational effort. These methodological advances will make possible efficient calculations of state-to-state differential cross sections on this system in the near future.

Tactical missile aerodynamics

NASA Technical Reports Server (NTRS)

Hemsch, Michael J. (Editor); Nielsen, Jack N. (Editor)

1986-01-01

The present conference on tactical missile aerodynamics discusses autopilot-related aerodynamic design considerations, flow visualization methods' role in the study of high angle-of-attack aerodynamics, low aspect ratio wing behavior at high angle-of-attack, supersonic airbreathing propulsion system inlet design, missile bodies with noncircular cross section and bank-to-turn maneuvering capabilities, 'waverider' supersonic cruise missile concepts and design methods, asymmetric vortex sheding phenomena from bodies-of-revolution, and swept shock wave/boundary layer interaction phenomena. Also discussed are the assessment of aerodynamic drag in tactical missiles, the analysis of supersonic missile aerodynamic heating, the 'equivalent angle-of-attack' concept for engineering analysis, the vortex cloud model for body vortex shedding and tracking, paneling methods with vorticity effects and corrections for nonlinear compressibility, the application of supersonic full potential method to missile bodies, Euler space marching methods for missiles, three-dimensional missile boundary layers, and an analysis of exhaust plumes and their interaction with missile airframes.

Study of five-dimensional potential-energy surfaces for actinide isotopes by the macroscopic-microscopic method

NASA Astrophysics Data System (ADS)

Fan, T. S.; Wang, Z. M.; Zhu, X.; Zhu, W. J.; Zhong, C. L.

2017-09-01

In this work, the nuclear potential-energy of the deformed nuclei as a function of shape coordinates is calculated in a five-dimensional (5D) parameter space of the axially symmetric generalized Lawrence shapes, on the basis of the macroscopic-microscopic method. The liquid-drop part of the nuclear energy is calculated according to the Myers-Swiatecki model and the Lublin-Strasbourg-drop (LSD) formula. The Woods-Saxon and the folded-Yukawa potentials for deformed nuclei are used for the shell and pairing corrections of the Strutinsky-type. The pairing corrections are calculated at zero temperature, T, related to the excitation energy. The eigenvalues of Hamiltonians for protons and neutrons are found by expanding the eigen-functions in terms of harmonic-oscillator wave functions of a spheroid. Then the BCS pair is applied on the smeared-out single-particle spectrum. By comparing the results obtained by different models, the most favorable combination of the macroscopic-microscopic model is known as the LSD formula with the folded-Yukawa potential. Potential-energy landscapes for actinide isotopes are investigated based on a grid of more than 4,000,000 deformation points and the heights of static fission barriers are obtained in terms of a double-humped structure on the full 5D parameter space. In order to locate the ground state shapes, saddle points, scission points and optimal fission path on the calculated 5D potential-energy surface, the falling rain algorithm and immersion method are designed and implemented. The comparison of our results with available experimental data and others' theoretical results confirms the reliability of our calculations.

Lattice Boltzmann Method of Different BGA Orientations on I-Type Dispensing Method

PubMed Central

Gan, Z. L.; Ishak, M. H. H.; Abdullah, M. Z.; Khor, Soon Fuat

2016-01-01

This paper studies the three dimensional (3D) simulation of fluid flows through the ball grid array (BGA) to replicate the real underfill encapsulation process. The effect of different solder bump arrangements of BGA on the flow front, pressure and velocity of the fluid is investigated. The flow front, pressure and velocity for different time intervals are determined and analyzed for potential problems relating to solder bump damage. The simulation results from Lattice Boltzmann Method (LBM) code will be validated with experimental findings as well as the conventional Finite Volume Method (FVM) code to ensure highly accurate simulation setup. Based on the findings, good agreement can be seen between LBM and FVM simulations as well as the experimental observations. It was shown that only LBM is capable of capturing the micro-voids formation. This study also shows an increasing trend in fluid filling time for BGA with perimeter, middle empty and full orientations. The perimeter orientation has a higher pressure fluid at the middle region of BGA surface compared to middle empty and full orientation. This research would shed new light for a highly accurate simulation of encapsulation process using LBM and help to further increase the reliability of the package produced. PMID:27454872

Development of a wireless displacement measurement system using acceleration responses.

PubMed

Park, Jong-Woong; Sim, Sung-Han; Jung, Hyung-Jo; Spencer, Billie F

2013-07-01

Displacement measurements are useful information for various engineering applications such as structural health monitoring (SHM), earthquake engineering and system identification. Most existing displacement measurement methods are costly, labor-intensive, and have difficulties particularly when applying to full-scale civil structures because the methods require stationary reference points. Indirect estimation methods converting acceleration to displacement can be a good alternative as acceleration transducers are generally cost-effective, easy to install, and have low noise. However, the application of acceleration-based methods to full-scale civil structures such as long span bridges is challenging due to the need to install cables to connect the sensors to a base station. This article proposes a low-cost wireless displacement measurement system using acceleration. Developed with smart sensors that are low-cost, wireless, and capable of on-board computation, the wireless displacement measurement system has significant potential to impact many applications that need displacement information at multiple locations of a structure. The system implements an FIR-filter type displacement estimation algorithm that can remove low frequency drifts typically caused by numerical integration of discrete acceleration signals. To verify the accuracy and feasibility of the proposed system, laboratory tests are carried out using a shaking table and on a three storey shear building model, experimentally confirming the effectiveness of the proposed system.

Development of a Wireless Displacement Measurement System Using Acceleration Responses

PubMed Central

Park, Jong-Woong; Sim, Sung-Han; Jung, Hyung-Jo; Spencer, Billie F.

2013-01-01

Displacement measurements are useful information for various engineering applications such as structural health monitoring (SHM), earthquake engineering and system identification. Most existing displacement measurement methods are costly, labor-intensive, and have difficulties particularly when applying to full-scale civil structures because the methods require stationary reference points. Indirect estimation methods converting acceleration to displacement can be a good alternative as acceleration transducers are generally cost-effective, easy to install, and have low noise. However, the application of acceleration-based methods to full-scale civil structures such as long span bridges is challenging due to the need to install cables to connect the sensors to a base station. This article proposes a low-cost wireless displacement measurement system using acceleration. Developed with smart sensors that are low-cost, wireless, and capable of on-board computation, the wireless displacement measurement system has significant potential to impact many applications that need displacement information at multiple locations of a structure. The system implements an FIR-filter type displacement estimation algorithm that can remove low frequency drifts typically caused by numerical integration of discrete acceleration signals. To verify the accuracy and feasibility of the proposed system, laboratory tests are carried out using a shaking table and on a three storey shear building model, experimentally confirming the effectiveness of the proposed system. PMID:23881123

A Global Optimization Method to Calculate Water Retention Curves

NASA Astrophysics Data System (ADS)

Maggi, S.; Caputo, M. C.; Turturro, A. C.

2013-12-01

Water retention curves (WRC) have a key role for the hydraulic characterization of soils and rocks. The behaviour of the medium is defined by relating the unsaturated water content to the matric potential. The experimental determination of WRCs requires an accurate and detailed measurement of the dependence of matric potential on water content, a time-consuming and error-prone process, in particular for rocky media. A complete experimental WRC needs at least a few tens of data points, distributed more or less uniformly from full saturation to oven dryness. Since each measurement requires to wait to reach steady state conditions (i.e., between a few tens of minutes for soils and up to several hours or days for rocks or clays), the whole process can even take a few months. The experimental data are fitted to the most appropriate parametric model, such as the widely used models of Van Genuchten, Brooks and Corey and Rossi-Nimmo, to obtain the analytic WRC. We present here a new method for the determination of the parameters that best fit the models to the available experimental data. The method is based on differential evolution, an evolutionary computation algorithm particularly useful for multidimensional real-valued global optimization problems. With this method it is possible to strongly reduce the number of measurements necessary to optimize the model parameters that accurately describe the WRC of the samples, allowing to decrease the time needed to adequately characterize the medium. In the present work, we have applied our method to calculate the WRCs of sedimentary carbonatic rocks of marine origin, belonging to 'Calcarenite di Gravina' Formation (Middle Pliocene - Early Pleistocene) and coming from two different quarry districts in Southern Italy. WRC curves calculated using the Van Genuchten model by simulated annealing (dashed curve) and differential evolution (solid curve). The curves are calculated using 10 experimental data points randomly extracted from the full experimental dataset. Simulated annealing is not able to find the optimal solution with this reduced data set.

Self-consistent full-potential linearized-augmented-plane-wave local-density electronic-structure studies of magnetism and superconductivity in C15 compounds: ZrZn/sub 2/ and ZrV/sub 2/

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, M.; Jansen, H.J.F.; Freeman, A.J.

The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn/sub 2/ and ZrV/sub 2/ have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to amore » much higher value of the density of states at E/sub F/ in ZnZr/sub 2/. The most important difference between the materials ZrZn/sub 2/ and ZrV/sub 2/ is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the magnetic properties of these compounds by evaluating their generalized Stoner factors and found agreement with experiment. Our results for the superconducting transition temperature for these materials is found to be strongly dependent on the spin fluctuation parameter ..mu../sub sp/. Of course, because of the magnetic transition, superconductivity cannot be observed in ZnZr/sub 2/.« less

Ultrahigh-performance liquid chromatography electrospray ionization Q-Orbitrap mass spectrometry for the analysis of 451 pesticide residues in fruits and vegetables: method development and validation.

PubMed

Wang, Jian; Chow, Willis; Chang, James; Wong, Jon W

2014-10-22

This paper presents an application of ultrahigh-performance liquid chromatography electrospray ionization quadrupole Orbitrap high-resolution mass spectrometry (UHPLC/ESI Q-Orbitrap MS) for the determination of 451 pesticide residues in fruits and vegetables. Pesticides were extracted from samples using the QuEChERS (quick, easy, cheap, effective, rugged, and safe) procedure. UHPLC/ESI Q-Orbitrap MS in full MS scan mode acquired full MS data for quantification, and UHPLC/ESI Q-Orbitrap Full MS/dd-MS(2) (i.e., data-dependent scan mode) obtained product ion spectra for identification. UHPLC/ESI Q-Orbitrap MS quantification was achieved using matrix-matched standard calibration curves along with the use of isotopically labeled standards or a chemical analogue as internal standards to achieve optimal method accuracy. The method performance characteristics include overall recovery, intermediate precision, and measurement uncertainty evaluated according to a nested experimental design. For the 10 matrices studied, 94.5% of the pesticides in fruits and 90.7% in vegetables had recoveries between 81 and 110%; 99.3% of the pesticides in fruits and 99.1% of the pesticides in vegetables had an intermediate precision of ≤20%; and 97.8% of the pesticides in fruits and 96.4% of the pesticides in vegetables showed measurement uncertainty of ≤50%. Overall, the UHPLC/ESI Q-Orbitrap MS demonstrated acceptable performance for the quantification of pesticide residues in fruits and vegetables. The UHPLC/ESI Q-Orbitrap Full MS/dd-MS(2) along with library matching showed great potential for identification and is being investigated further for routine practice.

Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2

NASA Astrophysics Data System (ADS)

Ahmed, Nisar; Mukhtar, S.; Gao, Wei; Zafar Ilyas, Syed

2018-03-01

The structural, electronic, and optical properties of Zn3(VO4)2 are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation (GGA), GGA+U, and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential. The calculated band gap of 3.424 eV by TB-mBJ is found to be close to the experimental result (3.3 eV). The optical anisotropy is analyzed through optical constants, such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations. The absorption coefficient reveals high absorption (1.5× {10}6 {cm}}-1) of photons in the ultraviolet region.

Boron doped GaN and InN: Potential candidates for spintronics

NASA Astrophysics Data System (ADS)

Fan, S. W.; Huang, X. N.; Yao, K. L.

2017-02-01

The full potential linearized augmented plane wave method together with the Tran-Blaha modified Becke-Johnson potential is utilized to investigate the electronic structures and magnetism for boron doped GaN and InN. Calculations show the boron substituting nitrogen (BN defects) could induce the GaN and InN to be half-metallic ferromagnets. The magnetic moments mainly come from the BN defects, and each BN defect would produce the 2.00 μB total magnetic moment. The electronic structures indicate the carriers-mediated double exchange interaction plays a crucial role in forming the ferromagnetism. Positive chemical pair interactions imply the BN defects would form the homogeneous distribution in GaN and InN matrix. Moderate formation energies suggest that GaN and InN with BN defects could be fabricated experimentally.

Comparison of scatter rejection and low-contrast performance of scan equalization digital radiography (SEDR), slot-scan digital radiography, and full-field digital radiography systems for chest phantom imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu Xinming; Shaw, Chris C.; Lai, Chao-Jen

Purpose: To investigate and compare the scatter rejection properties and low-contrast performance of the scan equalization digital radiography (SEDR) technique to the slot-scan and conventional full-field digital radiography techniques for chest imaging. Methods: A prototype SEDR system was designed and constructed with an a-Se flat-panel (FP) detector to improve image quality in heavily attenuating regions of an anthropomorphic chest phantom. Slot-scanning geometry was used to reject scattered radiation without attenuating primary x rays. The readout scheme of the FP was modified to erase accumulated scatter signals prior to image readout. A 24-segment beam width modulator was developed to regulate x-raymore » exposures regionally and compensate for the low x-ray flux in heavily attenuating regions. To measure the scatter-to-primary ratios (SPRs), a 2 mm thick lead plate with a 2-D array of aperture holes was used to measure the primary signals, which were then subtracted from those obtained without the lead plate to determine scatter components. A 2-D array of aluminum beads (3 mm in diameter) was used as the low-contrast objects to measure the contrast ratios (CRs) and contrast-to-noise ratios (CNRs) for evaluating the low-contrast performance in chest phantom images. A set of two images acquired with the same techniques were subtracted from each other to measure the noise levels. SPRs, CRs, and CNRs of the SEDR images were measured in four anatomical regions of chest phantom images and compared to those of slot-scan images and full-field images acquired with and without antiscatter grid. Results: The percentage reduction of SPR (percentage of SPRs reduced with scatter removal/rejection methods relative to that for nongrid full-field imaging) averaged over four anatomical regions was measured to be 80%, 83%, and 71% for SEDR, slot-scan, and full-field with grid, respectively. The average CR over four regions was found to improve over that for nongrid full-field imaging by 259%, 279%, and 145% for SEDR, slot-scan, and full-field with grid, respectively. The average CNR over four regions was found to improve over that for nongrid full-field imaging by 201% for SEDR as compared to 133% for the slot-scan technique and 14% for the antiscatter grid method. Conclusions: Both SEDR and slot-scan techniques outperformed the antiscatter grid method used in standard full-field radiography. For imaging with the same effective exposure, the SEDR technique offers no advantage over the slot-scan method in terms of SPRs and CRs. However, it improves CNRs significantly, especially in heavily attenuating regions. The improvement of low-contrast performance may help improve the detection of the lung nodules or other abnormalities and may offer SEDR the potential for dose reduction in chest radiography.« less

Stationary variational estimates for the effective response and field fluctuations in nonlinear composites

NASA Astrophysics Data System (ADS)

Ponte Castañeda, Pedro

2016-11-01

This paper presents a variational method for estimating the effective constitutive response of composite materials with nonlinear constitutive behavior. The method is based on a stationary variational principle for the macroscopic potential in terms of the corresponding potential of a linear comparison composite (LCC) whose properties are the trial fields in the variational principle. When used in combination with estimates for the LCC that are exact to second order in the heterogeneity contrast, the resulting estimates for the nonlinear composite are also guaranteed to be exact to second-order in the contrast. In addition, the new method allows full optimization with respect to the properties of the LCC, leading to estimates that are fully stationary and exhibit no duality gaps. As a result, the effective response and field statistics of the nonlinear composite can be estimated directly from the appropriately optimized linear comparison composite. By way of illustration, the method is applied to a porous, isotropic, power-law material, and the results are found to compare favorably with earlier bounds and estimates. However, the basic ideas of the method are expected to work for broad classes of composites materials, whose effective response can be given appropriate variational representations, including more general elasto-plastic and soft hyperelastic composites and polycrystals.

RNase H-assisted RNA-primed rolling circle amplification for targeted RNA sequence detection.

PubMed

Takahashi, Hirokazu; Ohkawachi, Masahiko; Horio, Kyohei; Kobori, Toshiro; Aki, Tsunehiro; Matsumura, Yukihiko; Nakashimada, Yutaka; Okamura, Yoshiko

2018-05-17

RNA-primed rolling circle amplification (RPRCA) is a useful laboratory method for RNA detection; however, the detection of RNA is limited by the lack of information on 3'-terminal sequences. We uncovered that conventional RPRCA using pre-circularized probes could potentially detect the internal sequence of target RNA molecules in combination with RNase H. However, the specificity for mRNA detection was low, presumably due to non-specific hybridization of non-target RNA with the circular probe. To overcome this technical problem, we developed a method for detecting a sequence of interest in target RNA molecules via RNase H-assisted RPRCA using padlocked probes. When padlock probes are hybridized to the target RNA molecule, they are converted to the circular form by SplintR ligase. Subsequently, RNase H creates nick sites only in the hybridized RNA sequence, and single-stranded DNA is finally synthesized from the nick site by phi29 DNA polymerase. This method could specifically detect at least 10 fmol of the target RNA molecule without reverse transcription. Moreover, this method detected GFP mRNA present in 10 ng of total RNA isolated from Escherichia coli without background DNA amplification. Therefore, this method can potentially detect almost all types of RNA molecules without reverse transcription and reveal full-length sequence information.

Agriculture’s Soil Conservation Programs Miss Full Potential in the Fight against Soil Erosion.

DTIC Science & Technology

1983-11-28

Soil Loss Equation ( USLE ) and Wind Erosion Equation can be used with a reasonable degree of accuracy. It is the intention of ASCS to expand VC/SL to...HD-R37 495 AGRICULTURE’S SOIL CONSERVATION PROGRAMS MISS FULL i/i POTENTIAL IN THE FIGHT.(U) GENERAL ACCOUNTING OFFICE WASHINGTON DC RESOURCES...GENERAL Report To The Congress OF THE UNITED STATES Agriculture’s Soil Conservation Programs Miss Full Potential In The Fight Against Soil Erosion

A New Approximate Chimera Donor Cell Search Algorithm

NASA Technical Reports Server (NTRS)

Holst, Terry L.; Nixon, David (Technical Monitor)

1998-01-01

The objectives of this study were to develop chimera-based full potential methodology which is compatible with overflow (Euler/Navier-Stokes) chimera flow solver and to develop a fast donor cell search algorithm that is compatible with the chimera full potential approach. Results of this work included presenting a new donor cell search algorithm suitable for use with a chimera-based full potential solver. This algorithm was found to be extremely fast and simple producing donor cells as fast as 60,000 per second.

3D conditional generative adversarial networks for high-quality PET image estimation at low dose.

PubMed

Wang, Yan; Yu, Biting; Wang, Lei; Zu, Chen; Lalush, David S; Lin, Weili; Wu, Xi; Zhou, Jiliu; Shen, Dinggang; Zhou, Luping

2018-07-01

Positron emission tomography (PET) is a widely used imaging modality, providing insight into both the biochemical and physiological processes of human body. Usually, a full dose radioactive tracer is required to obtain high-quality PET images for clinical needs. This inevitably raises concerns about potential health hazards. On the other hand, dose reduction may cause the increased noise in the reconstructed PET images, which impacts the image quality to a certain extent. In this paper, in order to reduce the radiation exposure while maintaining the high quality of PET images, we propose a novel method based on 3D conditional generative adversarial networks (3D c-GANs) to estimate the high-quality full-dose PET images from low-dose ones. Generative adversarial networks (GANs) include a generator network and a discriminator network which are trained simultaneously with the goal of one beating the other. Similar to GANs, in the proposed 3D c-GANs, we condition the model on an input low-dose PET image and generate a corresponding output full-dose PET image. Specifically, to render the same underlying information between the low-dose and full-dose PET images, a 3D U-net-like deep architecture which can combine hierarchical features by using skip connection is designed as the generator network to synthesize the full-dose image. In order to guarantee the synthesized PET image to be close to the real one, we take into account of the estimation error loss in addition to the discriminator feedback to train the generator network. Furthermore, a concatenated 3D c-GANs based progressive refinement scheme is also proposed to further improve the quality of estimated images. Validation was done on a real human brain dataset including both the normal subjects and the subjects diagnosed as mild cognitive impairment (MCI). Experimental results show that our proposed 3D c-GANs method outperforms the benchmark methods and achieves much better performance than the state-of-the-art methods in both qualitative and quantitative measures. Copyright © 2018 Elsevier Inc. All rights reserved.

Aircraft High-Lift Aerodynamic Analysis Using a Surface-Vorticity Solver

NASA Technical Reports Server (NTRS)

Olson, Erik D.; Albertson, Cindy W.

2016-01-01

This study extends an existing semi-empirical approach to high-lift analysis by examining its effectiveness for use with a three-dimensional aerodynamic analysis method. The aircraft high-lift geometry is modeled in Vehicle Sketch Pad (OpenVSP) using a newly-developed set of techniques for building a three-dimensional model of the high-lift geometry, and for controlling flap deflections using scripted parameter linking. Analysis of the low-speed aerodynamics is performed in FlightStream, a novel surface-vorticity solver that is expected to be substantially more robust and stable compared to pressure-based potential-flow solvers and less sensitive to surface perturbations. The calculated lift curve and drag polar are modified by an empirical lift-effectiveness factor that takes into account the effects of viscosity that are not captured in the potential-flow solution. Analysis results are validated against wind-tunnel data for The Energy-Efficient Transport AR12 low-speed wind-tunnel model, a 12-foot, full-span aircraft configuration with a supercritical wing, full-span slats, and part-span double-slotted flaps.

Simulating the universe(s) III: observables for the full bubble collision spacetime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, Matthew C.; Perimeter Institute for Theoretical Physics, Waterloo, Ontario N2L 2Y5; Wainwright, Carroll L.

2016-07-14

This is the third paper in a series establishing a quantitative relation between inflationary scalar field potential landscapes and the relic perturbations left by the collision between bubbles produced during eternal inflation. We introduce a new method for computing cosmological observables from numerical relativity simulations of bubble collisions in one space and one time dimension. This method tiles comoving hypersurfaces with locally-perturbed Friedmann-Robertson-Walker coordinate patches. The method extends previous work, which was limited to the spacetime region just inside the future light cone of the collision, and allows us to explore the full bubble-collision spacetime. We validate our new methodsmore » against previous work, and present a full set of predictions for the comoving curvature perturbation and local negative spatial curvature produced by identical and non-identical bubble collisions, in single scalar field models of eternal inflation. In both collision types, there is a non-zero contribution to the spatial curvature and cosmic microwave background quadrupole. Some collisions between non-identical bubbles excite wall modes, giving extra structure to the predicted temperature anisotropies. We comment on the implications of our results for future observational searches. For non-identical bubble collisions, we also find that the surfaces of constant field can readjust in the presence of a collision to produce spatially infinite sections that become nearly homogeneous deep into the region affected by the collision. Contrary to previous assumptions, this is true even in the bubble into which the domain wall is accelerating.« less

Full-potential multiple scattering theory with space-filling cells for bound and continuum states.

PubMed

Hatada, Keisuke; Hayakawa, Kuniko; Benfatto, Maurizio; Natoli, Calogero R

2010-05-12

We present a rigorous derivation of a real-space full-potential multiple scattering theory (FP-MST) that is free from the drawbacks that up to now have impaired its development (in particular the need to expand cell shape functions in spherical harmonics and rectangular matrices), valid both for continuum and bound states, under conditions for space partitioning that are not excessively restrictive and easily implemented. In this connection we give a new scheme to generate local basis functions for the truncated potential cells that is simple, fast, efficient, valid for any shape of the cell and reduces to the minimum the number of spherical harmonics in the expansion of the scattering wavefunction. The method also avoids the need for saturating 'internal sums' due to the re-expansion of the spherical Hankel functions around another point in space (usually another cell center). Thus this approach provides a straightforward extension of MST in the muffin-tin (MT) approximation, with only one truncation parameter given by the classical relation l(max) = kR(b), where k is the electron wavevector (either in the excited or ground state of the system under consideration) and R(b) is the radius of the bounding sphere of the scattering cell. Moreover, the scattering path operator of the theory can be found in terms of an absolutely convergent procedure in the l(max) --> ∞ limit. Consequently, this feature provides a firm ground for the use of FP-MST as a viable method for electronic structure calculations and makes possible the computation of x-ray spectroscopies, notably photo-electron diffraction, absorption and anomalous scattering among others, with the ease and versatility of the corresponding MT theory. Some numerical applications of the theory are presented, both for continuum and bound states.

Evaluation of FSK models for radiative heat transfer under oxyfuel conditions

NASA Astrophysics Data System (ADS)

Clements, Alastair G.; Porter, Rachael; Pranzitelli, Alessandro; Pourkashanian, Mohamed

2015-01-01

Oxyfuel is a promising technology for carbon capture and storage (CCS) applied to combustion processes. It would be highly advantageous in the deployment of CCS to be able to model and optimise oxyfuel combustion, however the increased concentrations of CO2 and H2O under oxyfuel conditions modify several fundamental processes of combustion, including radiative heat transfer. This study uses benchmark narrow band radiation models to evaluate the influence of assumptions in global full-spectrum k-distribution (FSK) models, and whether they are suitable for modelling radiation in computational fluid dynamics (CFD) calculations of oxyfuel combustion. The statistical narrow band (SNB) and correlated-k (CK) models are used to calculate benchmark data for the radiative source term and heat flux, which are then compared to the results calculated from FSK models. Both the full-spectrum correlated k (FSCK) and the full-spectrum scaled k (FSSK) models are applied using up-to-date spectral data. The results show that the FSCK and FSSK methods achieve good agreement in the test cases. The FSCK method using a five-point Gauss quadrature scheme is recommended for CFD calculations in oxyfuel conditions, however there are still potential inaccuracies in cases with very wide variations in the ratio between CO2 and H2O concentrations.

Digital Image Correlation from Commercial to FOS Software: a Mature Technique for Full-Field Displacement Measurements

NASA Astrophysics Data System (ADS)

Belloni, V.; Ravanelli, R.; Nascetti, A.; Di Rita, M.; Mattei, D.; Crespi, M.

2018-05-01

In the last few decades, there has been a growing interest in studying non-contact methods for full-field displacement and strain measurement. Among such techniques, Digital Image Correlation (DIC) has received particular attention, thanks to its ability to provide these information by comparing digital images of a sample surface before and after deformation. The method is now commonly adopted in the field of civil, mechanical and aerospace engineering and different companies and some research groups implemented 2D and 3D DIC software. In this work a review on DIC software status is given at first. Moreover, a free and open source 2D DIC software is presented, named py2DIC and developed in Python at the Geodesy and Geomatics Division of DICEA of the University of Rome "La Sapienza"; its potentialities were evaluated by processing the images captured during tensile tests performed in the Structural Engineering Lab of the University of Rome "La Sapienza" and comparing them to those obtained using the commercial software Vic-2D developed by Correlated Solutions Inc, USA. The agreement of these results at one hundredth of millimetre level demonstrate the possibility to use this open source software as a valuable 2D DIC tool to measure full-field displacements on the investigated sample surface.

Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

DOE Office of Scientific and Technical Information (OSTI.GOV)

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

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

Development of an Automatic Differentiation Version of the FPX Rotor Code

NASA Technical Reports Server (NTRS)

Hu, Hong

1996-01-01

The ADIFOR2.0 automatic differentiator is applied to the FPX rotor code along with the grid generator GRGN3. The FPX is an eXtended Full-Potential CFD code for rotor calculations. The automatic differentiation version of the code is obtained, which provides both non-geometry and geometry sensitivity derivatives. The sensitivity derivatives via automatic differentiation are presented and compared with divided difference generated derivatives. The study shows that automatic differentiation method gives accurate derivative values in an efficient manner.

Three-dimensional Imaging for Large LArTPCs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chao, C.; Qian, X.; Viren, B.

2017-12-14

High-performance event reconstruction is critical for current and future massive liquid argon time projection chambers (LArTPCs) to realize their full scientic potential. LArTPCs with readout using wire planes provides a limited number of 2D projections. In general, without a pixel-type readout it is challenging to achieve unambiguous 3D event reconstruction. As a remedy, we present a novel 3D imaging method, Wire-Cell, which incorporates the charge and sparsity information in addition to the time and geometry through simple and robust mathematics.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Verma, U. P.; Nayak, V.

Quantum mechanical first principle calculations have been performed to study the electronic and structural properties of TiN and TiAs in zinc blende (ZB) and rock salt (RS) structures. The full-potential linearized augmented plane wave (FP-LAPW) method has been used within the framework of density functional theory (DFT). The exchange correlation functional has been solved employing generalized gradient approximation (GGA). Our predicted results for lattice constants are in good agreement with the earlier findings. The electronic band structures of TiX are metallic in both the phases.

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

PubMed

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

2017-06-08

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

Universal programmable logic gate and routing method

NASA Technical Reports Server (NTRS)

Vatan, Farrokh (Inventor); Akarvardar, Kerem (Inventor); Mojarradi, Mohammad M. (Inventor); Fijany, Amir (Inventor); Cristoloveanu, Sorin (Inventor); Kolawa, Elzbieta (Inventor); Blalock, Benjamin (Inventor); Chen, Suheng (Inventor); Toomarian, Nikzad (Inventor)

2009-01-01

An universal and programmable logic gate based on G.sup.4-FET technology is disclosed, leading to the design of more efficient logic circuits. A new full adder design based on the G.sup.4-FET is also presented. The G.sup.4-FET can also function as a unique router device offering coplanar crossing of signal paths that are isolated and perpendicular to one another. This has the potential of overcoming major limitations in VLSI design where complex interconnection schemes have become increasingly problematic.

Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

DOE PAGES

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

2017-05-17

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

Three-dimensional viscous rotor flow calculations using a viscous-inviscid interaction approach

NASA Technical Reports Server (NTRS)

Chen, Ching S.; Bridgeman, John O.

1990-01-01

A three-dimensional viscous-inviscid interaction analysis was developed to predict the performance of rotors in hover and in forward flight at subsonic and transonic tip speeds. The analysis solves the full-potential and boundary-layer equations by finite-difference numerical procedures. Calculations were made for several different model rotor configurations. The results were compared with predictions from a two-dimensional integral method and with experimental data. The comparisons show good agreement between predictions and test data.

Research in Computational Aeroscience Applications Implemented on Advanced Parallel Computing Systems

NASA Technical Reports Server (NTRS)

Wigton, Larry

1996-01-01

Improving the numerical linear algebra routines for use in new Navier-Stokes codes, specifically Tim Barth's unstructured grid code, with spin-offs to TRANAIR is reported. A fast distance calculation routine for Navier-Stokes codes using the new one-equation turbulence models is written. The primary focus of this work was devoted to improving matrix-iterative methods. New algorithms have been developed which activate the full potential of classical Cray-class computers as well as distributed-memory parallel computers.

The study of molecular spectroscopy by ab initio methods

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

1991-01-01

This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.

The Hubble flow of plateau inflation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coone, Dries; Roest, Diederik; Vennin, Vincent, E-mail: a.a.coone@rug.nl, E-mail: d.roest@rug.nl, E-mail: vincent.vennin@port.ac.uk

2015-11-01

In the absence of CMB precision measurements, a Taylor expansion has often been invoked to parametrize the Hubble flow function during inflation. The standard ''horizon flow'' procedure implicitly relies on this assumption. However, the recent Planck results indicate a strong preference for plateau inflation, which suggests the use of Padé approximants instead. We propose a novel method that provides analytic solutions of the flow equations for a given parametrization of the Hubble function. This method is illustrated in the Taylor and Padé cases, for low order expansions. We then present the results of a full numerical treatment scanning larger ordermore » expansions, and compare these parametrizations in terms of convergence, prior dependence, predictivity and compatibility with the data. Finally, we highlight the implications for potential reconstruction methods.« less

Challenges and Solutions in Fabrication of Silica-Based Photonic Crystal Fibers: An Experimental Study

NASA Astrophysics Data System (ADS)

Amouzad Mahdiraji, G.; Chow, Desmond M.; Sandoghchi, S. R.; Amirkhan, F.; Dermosesian, E.; Shien Yeo, Kwok; Kakaei, Z.; Ghomeishi, M.; Poh, Soo Yong; Gang, Shee Yu; Mahamd Adikan, F. R.

2014-01-01

The fabrication process of photonic crystal fibers based on a stack-and-draw method is presented in full detail in this article. In addition, improved techniques of photonic crystal fiber preform preparation and fabrication are highlighted. A new method of connecting a handle to a preform using only a fiber drawing tower is demonstrated, which eliminates the need for a high-temperature glass working lathe. Also, a new technique of modifying the photonic crystal fiber structural pattern by sealing air holes of the photonic crystal fiber cane is presented. Using the proposed methods, several types of photonic crystal fibers are fabricated, which suggests potential for rapid photonic crystal fibers fabrication in laboratories equipped with and limited to only a fiber drawing tower.

Transonic CFD applications at Boeing

NASA Technical Reports Server (NTRS)

Tinoco, E. N.

1989-01-01

The use of computational methods for three dimensional transonic flow design and analysis at the Boeing Company is presented. A range of computational tools consisting of production tools for every day use by project engineers, expert user tools for special applications by computational researchers, and an emerging tool which may see considerable use in the near future are described. These methods include full potential and Euler solvers, some coupled to three dimensional boundary layer analysis methods, for transonic flow analysis about nacelle, wing-body, wing-body-strut-nacelle, and complete aircraft configurations. As the examples presented show, such a toolbox of codes is necessary for the variety of applications typical of an industrial environment. Such a toolbox of codes makes possible aerodynamic advances not previously achievable in a timely manner, if at all.

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

PubMed Central

2017-01-01

A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac–Coulomb and Dirac–Coulomb–Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved. PMID:28595411

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

NASA Astrophysics Data System (ADS)

Jäger, Benjamin; Bich, Eckard

2017-06-01

A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac-Coulomb and Dirac-Coulomb-Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved.

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications.

PubMed

Swerts, Ben; Chibotaru, Liviu F; Lindh, Roland; Seijo, Luis; Barandiaran, Zoila; Clima, Sergiu; Pierloot, Kristin; Hendrickx, Marc F A

2008-04-01

In this article, we present a fragment model potential approach for the description of the crystalline environment as an extension of the use of embedding ab initio model potentials (AIMPs). The biggest limitation of the embedding AIMP method is the spherical nature of its model potentials. This poses problems as soon as the method is applied to crystals containing strongly covalently bonded structures with highly nonspherical electron densities. The newly proposed method addresses this problem by keeping the full electron density as its model potential, thus allowing one to group sets of covalently bonded atoms into fragments. The implementation in the MOLCAS 7.0 quantum chemistry package of the new method, which we call the embedding fragment ab inito model potential method (embedding FAIMP), is reported here, together with results of CASSCF/CASPT2 calculations. The developed methodology is applied for two test problems: (i) the investigation of the lowest ligand field states (2)A1 and (2)B1 of the Cr(V) defect in the YVO4 crystal and (ii) the investigation of the lowest ligand field and ligand-metal charge transfer (LMCT) states at the Mn(II) substitutional impurity doped into CaCO3. Comparison with similar calculations involving AIMPs for all environmental atoms, including those from covalently bounded units, shows that the FAIMP treatment of the YVO4 units surrounding the CrO4(3-) cluster increases the excitation energy (2)B1 → (2)A1 by ca. 1000 cm(-1) at the CASSCF level of calculation. In the case of the Mn(CO3)6(10-) cluster, the FAIMP treatment of the CO3(2-) units of the environment give smaller corrections, of ca. 100 cm(-1), for the ligand-field excitation energies, which is explained by the larger ligands of this cluster. However, the correction for the energy of the lowest LMCT transition is found to be ca. 600 cm(-1) for the CASSCF and ca. 1300 cm(-1) for the CASPT2 calculation.

38 CFR 21.6140 - Evaluation and improvement of rehabilitation potential.

Code of Federal Regulations, 2010 CFR

2010-07-01

... basis for planning: (i) A program of services and assistance to improve the veteran's potential for.... The duration of services needed to improve rehabilitation potential, furnished on a full-time basis... total program, may not exceed 9 months. If these services are furnished on a less than full-time basis...

Parallelized Three-Dimensional Resistivity Inversion Using Finite Elements And Adjoint State Methods

NASA Astrophysics Data System (ADS)

Schaa, Ralf; Gross, Lutz; Du Plessis, Jaco

2015-04-01

The resistivity method is one of the oldest geophysical exploration methods, which employs one pair of electrodes to inject current into the ground and one or more pairs of electrodes to measure the electrical potential difference. The potential difference is a non-linear function of the subsurface resistivity distribution described by an elliptic partial differential equation (PDE) of the Poisson type. Inversion of measured potentials solves for the subsurface resistivity represented by PDE coefficients. With increasing advances in multichannel resistivity acquisition systems (systems with more than 60 channels and full waveform recording are now emerging), inversion software require efficient storage and solver algorithms. We developed the finite element solver Escript, which provides a user-friendly programming environment in Python to solve large-scale PDE-based problems (see https://launchpad.net/escript-finley). Using finite elements, highly irregular shaped geology and topography can readily be taken into account. For the 3D resistivity problem, we have implemented the secondary potential approach, where the PDE is decomposed into a primary potential caused by the source current and the secondary potential caused by changes in subsurface resistivity. The primary potential is calculated analytically, and the boundary value problem for the secondary potential is solved using nodal finite elements. This approach removes the singularity caused by the source currents and provides more accurate 3D resistivity models. To solve the inversion problem we apply a 'first optimize then discretize' approach using the quasi-Newton scheme in form of the limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) method (see Gross & Kemp 2013). The evaluation of the cost function requires the solution of the secondary potential PDE for each source current and the solution of the corresponding adjoint-state PDE for the cost function gradients with respect to the subsurface resistivity. The Hessian of the regularization term is used as preconditioner which requires an additional PDE solution in each iteration step. As it turns out, the relevant PDEs are naturally formulated in the finite element framework. Using the domain decomposition method provided in Escript, the inversion scheme has been parallelized for distributed memory computers with multi-core shared memory nodes. We show numerical examples from simple layered models to complex 3D models and compare with the results from other methods. The inversion scheme is furthermore tested on a field data example to characterise localised freshwater discharge in a coastal environment.. References: L. Gross and C. Kemp (2013) Large Scale Joint Inversion of Geophysical Data using the Finite Element Method in escript. ASEG Extended Abstracts 2013, http://dx.doi.org/10.1071/ASEG2013ab306

Improved Control of Charging Voltage for Li-Ion Battery

NASA Technical Reports Server (NTRS)

Timmerman, Paul; Bugga, Ratnakumar

2006-01-01

The protocol for charging a lithium-ion battery would be modified, according to a proposal, to compensate for the internal voltage drop (charging current internal resistance of the battery). The essence of the modification is to provide for measurement of the internal voltage drop and to increase the terminal-voltage setting by the amount of the internal voltage drop. Ordinarily, a lithium-ion battery is charged at constant current until its terminal voltage attains a set value equal to the nominal full-charge potential. The set value is chosen carefully so as not to exceed the lithium-plating potential, because plated lithium in metallic form constitutes a hazard. When the battery is charged at low temperature, the internal voltage drop is considerable because the electrical conductivity of the battery electrolyte is low at low temperature. Charging the battery at high current at any temperature also gives rise to a high internal voltage drop. In some cases, the internal voltage drop can be as high as 1 volt per cell. Because the voltage available for charging is less than the terminal voltage by the amount of the internal voltage drop, the battery is not fully charged (see figure), even when the terminal voltage reaches the set value. In the modified protocol, the charging current would be periodically interrupted so that the zero-current battery-terminal voltage indicative of the state of charge could be measured. The terminal voltage would also be measured at full charging current. The difference between the full-current and zero-current voltages would equal the internal voltage drop. The set value of terminal voltage would then be increased beyond the nominal full-charge potential by the amount of the internal voltage drop. This adjustment would be performed repeatedly, in real time, so that the voltage setting would track variations in the internal voltage drop to afford full charge without risk of lithium plating. If the charging current and voltage settings were controlled by a computer, then this method of charge control could readily be implemented in software.

Training methods for horses: habituation to a frightening stimulus.

PubMed

Christensen, J W; Rundgren, M; Olsson, K

2006-09-01

Responses of horses in frightening situations are important for both equine and human safety. Considerable scientific interest has been shown in development of reactivity tests, but little effort has been dedicated to the development of appropriate training methods for reducing fearfulness. To investigate which of 3 different training methods (habituation, desensitisation and counter-conditioning) was most effective in teaching horses to react calmly in a potentially frightening situation. 1) Horses are able to generalise about the test stimulus such that, once familiar with the test stimulus in one situation, it appears less frightening and elicits a reduced response even when the stimulus intensity is increased or the stimulus is presented differently; and 2) alternative methods such as desensitisation and counter-conditioning would be more efficient than a classic habituation approach. Twenty-seven naive 2-year-old Danish Warmblood stallions were trained according to 3 different methods, based on classical learning theory: 1) horses (n = 9) were exposed to the full stimulus (a moving, white nylon bag, 1.2 x 0.75 m) in 5 daily training sessions until they met a predefined habituation criterion (habituation); 2) horses (n = 9) were introduced gradually to the stimulus and habituated to each step before the full stimulus was applied (desensitisation); 3) horses (n = 9) were trained to associate the stimulus with a positive reward before being exposed to the full stimulus (counter-conditioning). Each horse received 5 training sessions of 3 min per day. Heart rate and behavioural responses were recorded. Horses trained with the desensitisation method showed fewer flight responses in total and needed fewer training sessions to learn to react calmly to test stimuli. Variations in heart rate persisted even when behavioural responses had ceased. In addition, all horses on the desensitisation method eventually habituated to the test stimulus whereas some horses on the other methods did not. Desensitisation appeared to be the most effective training method for horses in frightening situations. Further research is needed in order to investigate the role of positive reinforcement, such as offering food, in the training of horses.

Development of a molecular method for testing the effectiveness of UV systems on-site.

PubMed

Nizri, Limor; Vaizel-Ohayon, Dalit; Ben-Amram, Hila; Sharaby, Yehonatan; Halpern, Malka; Mamane, Hadas

2017-12-15

We established a molecular method for quantifying ultraviolet (UV) disinfection efficacy using total bacterial DNA in a water sample. To evaluate UV damage to the DNA, we developed the "DNA damage" factor, which is a novel cultivation-independent approach that reveals UV-exposure efficiency by applying a simple PCR amplification method. The study's goal was to prove the feasibility of this method for demonstrating the efficiency of UV systems in the field using flow-through UV reactors. In laboratory-based experiments using seeded bacteria, the DNA damage tests demonstrated a good correlation between PCR products and UV dose. In the field, natural groundwater sampled before and after being subjected to the full-scale UV reactors was filtered, and the DNA extracted from the filtrate was subjected to PCR amplification for a 900-bp fragment of the 16S rRNA gene with initial DNA concentrations of 0.1 and 1 ng/μL. In both cases, the UV dose predicted and explained a significant proportion of the variance in the log inactivation ratio and DNA damage factor. Log inactivation ratio was very low, as expected in groundwater due to low initial bacterial counts, whereas the DNA damage factor was within the range of values obtained in the laboratory-based experiments. Consequently, the DNA damage factor reflected the true performance of the full-scale UV system during operational water flow by using the indigenous bacterial array present in a water sample. By applying this method, we were able to predict with high confidence, the UV reactor inactivation potential. For method validation, laboratory and field iterations are required to create a practical field calibration curve that can be used to determine the expected efficiency of the full-scale UV system in the field under actual operation. Copyright © 2017 Elsevier Ltd. All rights reserved.

Accounting for the exact degeneracy and quasidegeneracy in the automerization of cyclobutadiene via multireference coupled-cluster methods.

PubMed

Li, Xiangzhu; Paldus, Josef

2009-09-21

The automerization of cyclobutadiene (CBD) is employed to test the performance of the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR CCSD) that employs a modest-size MR CISD wave function as an external source for the most important (primary) triples and quadruples in order to account for the nondynamic correlation effects in the presence of quasidegeneracy, as well as of its perturbatively corrected version accounting for the remaining (secondary) triples [RMR CCSD(T)]. The experimental results are compared with those obtained by the standard CCSD and CCSD(T) methods, by the state universal (SU) MR CCSD and its state selective or state specific (SS) version as formulated by Mukherjee et al. (SS MRCC or MkMRCC) and, wherever available, by the Brillouin-Wigner MRCC [MR BWCCSD(T)] method. Both restricted Hartree-Fock (RHF) and multiconfigurational self-consistent field (MCSCF) molecular orbitals are employed. For a smaller STO-3G basis set we also make a comparison with the exact full configuration interaction (FCI) results. Both fundamental vibrational energies-as obtained via the integral averaging method (IAM) that can handle anomalous potentials and automatically accounts for anharmonicity- and the CBD automerization barrier for the interconversion of the two rectangular structures are considered. It is shown that the RMR CCSD(T) potential has the smallest nonparallelism error relative to the FCI potential and the corresponding fundamental vibrational frequencies compare reasonably well with the experimental ones and are very close to those recently obtained by other authors. The effect of anharmonicity is assessed using the second-order perturbation theory (MP2). Finally, the invariance of the RMR CC methods with respect to orbital rotations is also examined.

Remote sensing of ocean currents

NASA Technical Reports Server (NTRS)

Goldstein, R. M.; Zebker, H. A.; Barnett, T. P.

1989-01-01

A method of remotely measuring near-surface ocean currents with a synthetic aperture radar (SAR) is described. The apparatus consists of a single SAR transmitter and two receiving antennas. The phase difference between SAR image scenes obtained from the antennas forms an interferogram that is directly proportional to the surface current. The first field test of this technique against conventional measurements gives estimates of mean currents accurate to order 20 percent, that is, root-mean-square errors of 5 to 10 centimeters per second in mean flows of 27 to 56 centimeters per second. If the full potential of the method could be realized with spacecraft, then it might be possible to routinely monitor the surface currents of the world's oceans.

Realistic Gamow shell model for resonance and continuum in atomic nuclei

NASA Astrophysics Data System (ADS)

Xu, F. R.; Sun, Z. H.; Wu, Q.; Hu, B. S.; Dai, S. J.

2018-02-01

The Gamow shell model can describe resonance and continuum for atomic nuclei. The model is established in the complex-moment (complex-k) plane of the Berggren coordinates in which bound, resonant and continuum states are treated on equal footing self-consistently. In the present work, the realistic nuclear force, CD Bonn, has been used. We have developed the full \\hat{Q}-box folded-diagram method to derive the realistic effective interaction in the model space which is nondegenerate and contains resonance and continuum channels. The CD-Bonn potential is renormalized using the V low-k method. With choosing 16O as the inert core, we have applied the Gamow shell model to oxygen isotopes.

Ladder Polyether Synthesis via Epoxide-Opening Cascades Directed by a Disappearing Trimethylsilyl Group

PubMed Central

Heffron, Timothy P.; Simpson, Graham L.; Merino, Estibaliz; Jamison, Timothy F.

2010-01-01

Epoxide-opening cascades offer the potential to construct complex polyether natural products expeditiously and in a manner that emulates the biogenesis proposed for these compounds. Herein we provide a full account of our development of a strategy that addresses several important challenges of such cascades. The centerpiece of the method is a trimethylsilyl (SiMe3) group that serves several purposes and leaves no trace of itself by the time the cascade has come to an end. The main function of the SiMe3 group is to dictate the regioselectivity of epoxide opening. This strategy is the only general method of effecting endo-selective cascades under basic conditions. PMID:20302314

Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2004-01-01

We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

New Potential Biomarker for Methasterone Misuse in Human Urine by Liquid Chromatography Quadrupole Time of Flight Mass Spectrometry.

PubMed

Zhang, Jianli; Lu, Jianghai; Wu, Yun; Wang, Xiaobing; Xu, Youxuan; Zhang, Yinong; Wang, Yan

2016-09-24

In this study, methasterone urinary metabolic profiles were investigated by liquid chromatography quadrupole time of flight mass spectrometry (LC-QTOF-MS) in full scan and targeted MS/MS modes with accurate mass measurement. A healthy male volunteer was asked to take the drug and liquid-liquid extraction was employed to process urine samples. Chromatographic peaks for potential metabolites were hunted out with the theoretical [M - H](-) as a target ion in a full scan experiment and actual deprotonated ions were studied in targeted MS/MS experiment. Fifteen metabolites including two new sulfates (S1 and S2), three glucuronide conjugates (G2, G6 and G7), and three free metabolites (M2, M4 and M6) were detected for methasterone. Three metabolites involving G4, G5 and M5 were obtained for the first time in human urine samples. Owing to the absence of helpful fragments to elucidate the steroid ring structure of methasterone phase II metabolites, gas chromatography mass spectrometry (GC-MS) was employed to obtain structural information of the trimethylsilylated phase I metabolite released after enzymatic hydrolysis and the potential structure was inferred using a combined MS method. Metabolite detection times were also analyzed and G2 (18-nor-17β-hydroxymethyl-2α, 17α-dimethyl-androst-13-en-3α-ol-ξ-O-glucuronide) was thought to be new potential biomarker for methasterone misuse which can be detected up to 10 days.

Doubling the spectrum of time-domain induced polarization by harmonic de-noising, drift correction, spike removal, tapered gating and data uncertainty estimation

NASA Astrophysics Data System (ADS)

Olsson, Per-Ivar; Fiandaca, Gianluca; Larsen, Jakob Juul; Dahlin, Torleif; Auken, Esben

2016-11-01

The extraction of spectral information in the inversion process of time-domain (TD) induced polarization (IP) data is changing the use of the TDIP method. Data interpretation is evolving from a qualitative description of the subsurface, able only to discriminate the presence of contrasts in chargeability parameters, towards a quantitative analysis of the investigated media, which allows for detailed soil- and rock-type characterization. Two major limitations restrict the extraction of the spectral information of TDIP data in the field: (i) the difficulty of acquiring reliable early-time measurements in the millisecond range and (ii) the self-potential background drift in the measured potentials distorting the shape of the late-time IP responses, in the second range. Recent developments in TDIP acquisition equipment have given access to full-waveform recordings of measured potentials and transmitted current, opening for a breakthrough in data processing. For measuring at early times, we developed a new method for removing the significant noise from power lines contained in the data through a model-based approach, localizing the fundamental frequency of the power-line signal in the full-waveform IP recordings. By this, we cancel both the fundamental signal and its harmonics. Furthermore, an efficient processing scheme for identifying and removing spikes in TDIP data was developed. The noise cancellation and the de-spiking allow the use of earlier and narrower gates, down to a few milliseconds after the current turn-off. In addition, tapered windows are used in the final gating of IP data, allowing the use of wider and overlapping gates for higher noise suppression with minimal distortion of the signal. For measuring at late times, we have developed an algorithm for removal of the self-potential drift. Usually constant or linear drift-removal algorithms are used, but these algorithms often fail in removing the background potentials present when the electrodes used for potential readings are previously used for current injection, also for simple contact resistance measurements. We developed a drift-removal scheme that models the polarization effect and efficiently allows for preserving the shape of the IP responses at late times. Uncertainty estimates are essential in the inversion of IP data. Therefore, in the final step of the data processing, we estimate the data standard deviation based on the data variability within the IP gates and the misfit of the background drift removal Overall, the removal of harmonic noise, spikes, self-potential drift, tapered windowing and the uncertainty estimation allows for doubling the usable range of TDIP data to almost four decades in time (corresponding to four decades in frequency), which will significantly advance the applicability of the IP method.

Economic evaluation of influenza pandemic mitigation strategies in the us using a stochastic microsimulation transmission model

PubMed Central

Sander, Beate; Nizam, Azhar; Garrison, Louis P.; Postma, Maarten J.; Halloran, M. Elizabeth; Longini, Ira M.

2013-01-01

Objectives To project the potential economic impact of pandemic influenza mitigation strategies from a societal perspective in the United States. Methods We use a stochastic agent-based model to simulate pandemic influenza in the community. We compare 17 strategies: targeted antiviral prophylaxis (TAP) alone and in combination with school closure as well as prevaccination. Results In the absence of intervention, we predict a 50% attack rate with an economic impact of $187 per capita as loss to society. Full TAP is the most effective single strategy, reducing number of cases by 54% at the lowest cost to society ($127 per capita). Prevaccination reduces number of cases by 48% and is the second least costly alternative ($140 per capita). Adding school closure to full TAP or prevaccination further improves health outcomes, but increases total cost to society by approximately $2700 per capita. Conclusion Full targeted antiviral prophylaxis is an effective and cost-saving measure for mitigating pandemic influenza. PMID:18671770

Enhancing and targeting nucleic acid delivery by magnetic force.

PubMed

Plank, Christian; Anton, Martina; Rudolph, Carsten; Rosenecker, Joseph; Krötz, Florian

2003-08-01

Insufficient contact of inherently highly active nucleic acid delivery systems with target cells is a primary reason for their often observed limited efficacy. Physical methods of targeting can overcome this limitation and reduce the risk of undesired side effects due to non-target site delivery. The authors and others have developed a novel means of physical targeting, exploiting magnetic force acting on nucleic acid vectors associated with magnetic particles in order to mediate the rapid contact of vectors with target cells. Here, the principles of magnetic drug and nucleic acid delivery are reviewed, and the facts and potentials of the technique for research and therapeutic applications are discussed. Magnetically enhanced nucleic acid delivery - magnetofection - is universally applicable to viral and non-viral vectors, is extraordinarily rapid, simple and yields saturation level transfection at low dose in vitro. The method is useful for site-specific vector targeting in vivo. Exploiting the full potential of the technique requires an interdisciplinary research effort in magnetic field physics, magnetic particle chemistry, pharmaceutical formulation and medical application.

The NCOREL computer program for 3D nonlinear supersonic potential flow computations

NASA Technical Reports Server (NTRS)

Siclari, M. J.

1983-01-01

An innovative computational technique (NCOREL) was established for the treatment of three dimensional supersonic flows. The method is nonlinear in that it solves the nonconservative finite difference analog of the full potential equation and can predict the formation of supercritical cross flow regions, embedded and bow shocks. The method implicitly computes a conical flow at the apex (R = 0) of a spherical coordinate system and uses a fully implicit marching technique to obtain three dimensional cross flow solutions. This implies that the radial Mach number must remain supersonic. The cross flow solutions are obtained by using type dependent transonic relaxation techniques with the type dependency linked to the character of the cross flow velocity (i.e., subsonic/supersonic). The spherical coordinate system and marching on spherical surfaces is ideally suited to the computation of wing flows at low supersonic Mach numbers due to the elimination of the subsonic axial Mach number problems that exist in other marching codes that utilize Cartesian transverse marching planes.

Electric-field-induced modification in Dzyaloshinskii-Moriya interaction of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Akiyama, Toru; Ito, Tomonori; Ono, Teruo; Weinert, Michael

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Dzyaloshinskii-Moriya interaction (DMI) for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. With inclusion of the spin-orbit coupling (SOC) by the second variational method for commensurate spin-spiral structures, the DMI constants were estimated from an asymmetric contribution in the total energy with respect to the spin-spiral wavevector. The results predicted that the DMI is modified by the E-field, but the change is found to be small compared to that in the exchange interaction (a symmetric contribution in the total energy) by a factor of ten.

Electric-field-induced modification in Curie temperature of Co monolayer on Pt(111)

NASA Astrophysics Data System (ADS)

Nakamura, Kohji; Oba, Mikito; Akiyama, Toru; Ito, Tomonori; Weinert, Michael

2015-03-01

Magnetism induced by an external electric field (E-field) has received much attention as a potential approach for controlling magnetism at the nano-scale with the promise of ultra-low energy power consumption. Here, the E-field-induced modification of the Curie temperature for a prototypical transition-metal thin layer of a Co monolayer on Pt(111) is investigated by first-principles calculations by using the full-potential linearized augmented plane wave method that treats spin-spiral structures in an E-field. An applied E-field modifies the magnon (spin-spiral formation) energies by a few meV, which leads to a modification of the exchange pair interaction parameters within the classical Heisenberg model. With inclusion of the spin-orbit coupling (SOC), the magnetocrystalline anisotropy and the Dzyaloshinskii-Morita interaction are obtained by the second variation SOC method. An E-field-induced modification of the Curie temperature is demonstrated by Monte Carlo simulations, in which a change in the exchange interaction is found to play a key role.

Optimized thin film coatings for passive radiative cooling applications

NASA Astrophysics Data System (ADS)

Naghshine, Babak B.; Saboonchi, Ahmad

2018-03-01

Passive radiative cooling is a very interesting method, which lays on low atmospheric downward radiation within 8-13 μm waveband at dry climates. Various thin film multilayer structures have been investigated in numerous experimental studies, in order to find better coatings to exploit the full potential of this method. However, theoretical works are handful and limited. In this paper, the Simulated Annealing and Genetic Algorithm are used to optimize a thin film multilayer structure for passive radiative cooling applications. Spectral radiative properties are calculated through the matrix formulation. Considering a wide range of materials, 30 high-potential convective shields are suggested. According to the calculations, cooling can be possible even under direct sunlight, using the introduced shields. Moreover, a few water-soluble materials are studied for the first time and the results show that, a KBr substrate coated by a thin CaF2 or polyethylene film can is very close to an ideal coating for passive radiative cooling at night.

Incremental Query Rewriting with Resolution

NASA Astrophysics Data System (ADS)

Riazanov, Alexandre; Aragão, Marcelo A. T.

We address the problem of semantic querying of relational databases (RDB) modulo knowledge bases using very expressive knowledge representation formalisms, such as full first-order logic or its various fragments. We propose to use a resolution-based first-order logic (FOL) reasoner for computing schematic answers to deductive queries, with the subsequent translation of these schematic answers to SQL queries which are evaluated using a conventional relational DBMS. We call our method incremental query rewriting, because an original semantic query is rewritten into a (potentially infinite) series of SQL queries. In this chapter, we outline the main idea of our technique - using abstractions of databases and constrained clauses for deriving schematic answers, and provide completeness and soundness proofs to justify the applicability of this technique to the case of resolution for FOL without equality. The proposed method can be directly used with regular RDBs, including legacy databases. Moreover, we propose it as a potential basis for an efficient Web-scale semantic search technology.

The ab initio Calculation of Electric Field Gradient at the Site of P Impurity in α-Al3O2

NASA Astrophysics Data System (ADS)

Zhang, Qiao-Li; Yuan, Da-Qing; Zhang, Huan-Qiao; Fan, Ping; Zuo, Yi; Zheng, Yong-Nan; Masuta, K.; Fukuda, M.; Mihara, M.; Minamisono, T.; Kitagawa, A.; Zhu, Sheng-Yun

2012-09-01

An ab initio calculation of the electric-field gradient (EFG) at the site of a phosphorous impurity substituting an Al atom in α-Al2O3 is carried out using the WIEN2k code with the full-potential linearized augmented plane wave plus local orbital method (LAPW+lo) in the frame of density functional theory. The atomic lattice relaxations caused by the implanted impurities were calculated for two different charged states to well describe the electronic structure of the doped system. The EFG at the site of the phosphorous impurity in the charged supercell calculated with the exchange-correlation potential of the Wu-Cohen generalized gradient approximation (WC-GGA) is 0.573 × 1021 V/m2. Then, the nuclear quadrupole moment of the I = 3 state in 28P is deduced to be 137 mb from the quadrupole interaction frequency of 190 kHz measured recently by the β-NQR method.

Sediment filtration can reduce the N load of the waste water discharge - a full-scale lake experiment

NASA Astrophysics Data System (ADS)

Aalto, Sanni L.; Saarenheimo, Jatta; Karvinen, Anu; Rissanen, Antti J.; Ropponen, Janne; Juntunen, Janne; Tiirola, Marja

2016-04-01

European commission has obliged Baltic states to reduce nitrate load, which requires high investments on the nitrate removal processes and may increase emissions of greenhouse gases, e.g. N2O, in the waste water treatment plants. We used ecosystem-scale experimental approach to test a novel sediment filtration method for economical waste water N removal in Lake Keurusselkä, Finland between 2014 and 2015. By spatially optimizing the waste water discharge, the contact area and time of nitrified waste water with the reducing microbes of the sediment was increased. This was expected to enhance microbial-driven N transformation and to alter microbial community composition. We utilized 15N isotope pairing technique to follow changes in the actual and potential denitrification rates, nitrous oxide formation and dissimilatory nitrate reduction to ammonium (DNRA) in the lake sediments receiving nitrate-rich waste water input and in the control site. In addition, we investigated the connections between observed process rates and microbial community composition and functioning by using next generation sequencing and quantitative PCR. Furthermore, we estimated the effect of sediment filtration method on waste water contact time with sediment using the 3D hydrodynamic model. We sampled one year before the full-scale experiment and observed strong seasonal patterns in the process rates, which reflects the seasonal variation in the temperature-related mixing patterns of the waste water within the lake. During the experiment, we found that spatial optimization enhanced both actual and potential denitrification rates of the sediment. Furthermore, it did not significantly promote N2O emissions, or N retention through DNRA. Overall, our results indicate that sediment filtration can be utilized as a supplemental or even alternative method for the waste water N removal.

Implementation of the full viscoresistive magnetohydrodynamic equations in a nonlinear finite element code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haverkort, J.W.; Dutch Institute for Fundamental Energy Research, P.O. Box 6336, 5600 HH Eindhoven; Blank, H.J. de

Numerical simulations form an indispensable tool to understand the behavior of a hot plasma that is created inside a tokamak for providing nuclear fusion energy. Various aspects of tokamak plasmas have been successfully studied through the reduced magnetohydrodynamic (MHD) model. The need for more complete modeling through the full MHD equations is addressed here. Our computational method is presented along with measures against possible problems regarding pollution, stability, and regularity. The problem of ensuring continuity of solutions in the center of a polar grid is addressed in the context of a finite element discretization of the full MHD equations. Amore » rigorous and generally applicable solution is proposed here. Useful analytical test cases are devised to verify the correct implementation of the momentum and induction equation, the hyperdiffusive terms, and the accuracy with which highly anisotropic diffusion can be simulated. A striking observation is that highly anisotropic diffusion can be treated with the same order of accuracy as isotropic diffusion, even on non-aligned grids, as long as these grids are generated with sufficient care. This property is shown to be associated with our use of a magnetic vector potential to describe the magnetic field. Several well-known instabilities are simulated to demonstrate the capabilities of the new method. The linear growth rate of an internal kink mode and a tearing mode are benchmarked against the results of a linear MHD code. The evolution of a tearing mode and the resulting magnetic islands are simulated well into the nonlinear regime. The results are compared with predictions from the reduced MHD model. Finally, a simulation of a ballooning mode illustrates the possibility to use our method as an ideal MHD method without the need to add any physical dissipation.« less

Design considerations for multielectron double quantum dot qubits in silicon

NASA Astrophysics Data System (ADS)

Nielsen, Erik; Barnes, Edwin; Kestner, Jason

2014-03-01

Solid state double quantum dot (DQD) spin qubits can be created by confining two electrons to a DQD potential. We present results showing the viability and potential advantages of creating a DQD spin qubit with greater than two electrons, and which suggest that silicon devices which could realize these advantages are experimentally possible. Our analysis of a six-electron DQD uses full configuration interaction methods and shows an isolated qubit space in regimes which 3D quantum device simulations indicate are accessible experimentally. 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.

Multi-electron double quantum dot spin qubits

NASA Astrophysics Data System (ADS)

Nielsen, Erik; Kestner, Jason; Barnes, Edwin; Das Sarma, Sankar

2013-03-01

Double quantum dot (DQD) spin quits in a solid state environment typically consist of two electron spins confined to a DQD potential. We analyze the viability and potential advantages of DQD qubits which use greater then two electrons, and present results for six-electron qubits using full configuration interaction methods. The principal results of this work are that such six electron DQDs can retain an isolated low-energy qubit space that is more robust to charge noise due to screening. 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.

Ab-initio investigations for opto-electronic response of (Cd, Zn)Ga2Te4: Promising solar PV materials

NASA Astrophysics Data System (ADS)

Sahariya, Jagrati; Soni, Amit; Kumar, Pancham

2018-04-01

In this paper, the first principle calculations are performed to analyze the structural, electronic and optical behavior of promising solar materials (Cd,Zn)Ga2Te4. To perform these calculations we have used one of the most accurate Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The ground state properties of these compounds are confirmed over here after proper examination of energy and charge convergence using Perdew-Burke-Ernzerhof (PBE-sol) exchange correlation potential. The investigations performed such as energy band structure, Density of States (DOS), optical parameters like complex dielectric function and absorption co-efficient are discussed over here to understand the overall response of the chosen system.

Understanding the Origin of Species with Genome-Scale Data: the Role of Gene Flow

PubMed Central

Sousa, Vitor; Hey, Jody

2017-01-01

As it becomes easier to sequence multiple genomes from closely related species, evolutionary biologists working on speciation are struggling to get the most out of very large population-genomic data sets. Such data hold the potential to resolve evolutionary biology’s long-standing questions about the role of gene exchange in species formation. In principle the new population genomic data can be used to disentangle the conflicting roles of natural selection and gene flow during the divergence process. However there are great challenges in taking full advantage of such data, especially with regard to including recombination in genetic models of the divergence process. Current data, models, methods and the potential pitfalls in using them will be considered here. PMID:23657479

Ly6d marks the earliest stage of B-cell specification and identifies the branchpoint between B-cell and T-cell development

PubMed Central

Inlay, Matthew A.; Bhattacharya, Deepta; Sahoo, Debashis; Serwold, Thomas; Seita, Jun; Karsunky, Holger; Plevritis, Sylvia K.; Dill, David L.; Weissman, Irving L.

2009-01-01

Common lymphoid progenitors (CLPs) clonally produce both B- and T-cell lineages, but have little myeloid potential in vivo. However, some studies claim that the upstream lymphoid-primed multipotent progenitor (LMPP) is the thymic seeding population, and suggest that CLPs are primarily B-cell-restricted. To identify surface proteins that distinguish functional CLPs from B-cell progenitors, we used a new computational method of Mining Developmentally Regulated Genes (MiDReG). We identified Ly6d, which divides CLPs into two distinct populations: one that retains full in vivo lymphoid potential and produces more thymocytes at early timepoints than LMPP, and another that behaves essentially as a B-cell progenitor. PMID:19833765

A refined quartic potential energy surface and large scale vibrational calculations for S0 thiophosgene.

PubMed

Rashev, Svetoslav; Moule, David C

2015-04-05

In this work we present a full 6D quartic potential energy surface (PES) for S0 thiophosgene in curvilinear symmetrized bond-angle coordinates. The PES was refined starting from an ab initio field derived from acc-pVTZ basis set with CCSD(T) corrections for electron correlation. In the present calculations we used our variational method that was recently tested on formaldehyde and some of its isotopomers, along with additional improvements. The lower experimentally known vibrational levels for 35Cl2CS were reproduced quite well in the calculations, which can be regarded as a test for the feasibility of the obtained quartic PES. Copyright © 2015 Elsevier B.V. All rights reserved.

An efficient method for computing unsteady transonic aerodynamics of swept wings with control surfaces

NASA Technical Reports Server (NTRS)

Liu, D. D.; Kao, Y. F.; Fung, K. Y.

1989-01-01

A transonic equivalent strip (TES) method was further developed for unsteady flow computations of arbitrary wing planforms. The TES method consists of two consecutive correction steps to a given nonlinear code such as LTRAN2; namely, the chordwise mean flow correction and the spanwise phase correction. The computation procedure requires direct pressure input from other computed or measured data. Otherwise, it does not require airfoil shape or grid generation for given planforms. To validate the computed results, four swept wings of various aspect ratios, including those with control surfaces, are selected as computational examples. Overall trends in unsteady pressures are established with those obtained by XTRAN3S codes, Isogai's full potential code and measured data by NLR and RAE. In comparison with these methods, the TES has achieved considerable saving in computer time and reasonable accuracy which suggests immediate industrial applications.

A Multipixel Time Series Analysis Method Accounting for Ground Motion, Atmospheric Noise, and Orbital Errors

NASA Astrophysics Data System (ADS)

Jolivet, R.; Simons, M.

2018-02-01

Interferometric synthetic aperture radar time series methods aim to reconstruct time-dependent ground displacements over large areas from sets of interferograms in order to detect transient, periodic, or small-amplitude deformation. Because of computational limitations, most existing methods consider each pixel independently, ignoring important spatial covariances between observations. We describe a framework to reconstruct time series of ground deformation while considering all pixels simultaneously, allowing us to account for spatial covariances, imprecise orbits, and residual atmospheric perturbations. We describe spatial covariances by an exponential decay function dependent of pixel-to-pixel distance. We approximate the impact of imprecise orbit information and residual long-wavelength atmosphere as a low-order polynomial function. Tests on synthetic data illustrate the importance of incorporating full covariances between pixels in order to avoid biased parameter reconstruction. An example of application to the northern Chilean subduction zone highlights the potential of this method.

Numerical methods for engine-airframe integration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murthy, S.N.B.; Paynter, G.C.

1986-01-01

Various papers on numerical methods for engine-airframe integration are presented. The individual topics considered include: scientific computing environment for the 1980s, overview of prediction of complex turbulent flows, numerical solutions of the compressible Navier-Stokes equations, elements of computational engine/airframe integrations, computational requirements for efficient engine installation, application of CAE and CFD techniques to complete tactical missile design, CFD applications to engine/airframe integration, and application of a second-generation low-order panel methods to powerplant installation studies. Also addressed are: three-dimensional flow analysis of turboprop inlet and nacelle configurations, application of computational methods to the design of large turbofan engine nacelles, comparison ofmore » full potential and Euler solution algorithms for aeropropulsive flow field computations, subsonic/transonic, supersonic nozzle flows and nozzle integration, subsonic/transonic prediction capabilities for nozzle/afterbody configurations, three-dimensional viscous design methodology of supersonic inlet systems for advanced technology aircraft, and a user's technology assessment.« less

Automated detection of irradiated food with the comet assay.

PubMed

Verbeek, F; Koppen, G; Schaeken, B; Verschaeve, L

2008-01-01

Food irradiation is the process of exposing food to ionising radiation in order to disinfect, sanitise, sterilise and preserve food or to provide insect disinfestation. Irradiated food should be adequately labelled according to international and national guidelines. In many countries, there are furthermore restrictions to the product-specific maximal dose that can be administered. Therefore, there is a need for methods that allow detection of irradiated food, as well as for methods that provide a reliable dose estimate. In recent years, the comet assay was proposed as a simple, rapid and inexpensive method to fulfil these goals, but further research is required to explore the full potential of this method. In this paper we describe the use of an automated image analysing system to measure DNA comets which allow the discrimination between irradiated and non-irradiated food as well as the set-up of standard dose-response curves, and hence a sufficiently accurate dose estimation.

Ab-initio study of thermodynamic stability, thermoelectric and optical properties of perovskites ATiO3 (A=Pb, Sn)

NASA Astrophysics Data System (ADS)

Noor, N. A.; Mahmood, Q.; Rashid, Muhammad; Ul Haq, Bakhtiar; Laref, A.; Ahmad, S. A.

2018-07-01

The physical behavior of perovskites ATiO3 (A=Pb, Sn) has been explored by using density functional theory based full-potential linearized-augmented-plane-wave plus local-orbital (FP-LAPW+lo) method. The lattice parameters calculated from the optimized structures by using Murnaghan equation of state and Chapin's method have been found in good agreement with the available literature that ensures the reliability of the adopted methodology. Moreover, the optoelectronic and thermoelectric properties have been elaborated by using modified Becke-Johnson exchange potential. The optical behavior has been explored in terms the dielectric constants, refractive indices, absorption spectra and optical loss factors. The absorption spectra of these materials reveal a large absorption in the visible and low ultraviolet part of incident light. The thermoelectric properties of ATiO3 are explained in terms of electrical conductivities, thermal conductivities, power factors, and the specific heat capacities. The ATiO3family of pervoskites has been found to exhibit the bandgaps falling in the visible region of solar spectrum and show high values of thermal efficiency that make them potential multifunctional candidates for optoelectronic and energy harvesting applications.

Zeta potential and Raman studies of PVP capped Bi2S3 nanoparticles synthesized by polyol method

NASA Astrophysics Data System (ADS)

Tarachand, Sathe, Vasant G.; Okram, Gunadhor S.

2018-05-01

Here we report the synthesis and characterisation of polyvinylpyrrolidone (PVP) capped Bi2S3 nanoparticles via one step catalyst-free polyol method. Raman spectroscopy, dynamic light scattering and zeta potential analysis were performed on it. Rietveld refinement of powder XRD of PVP capped samples confirmed the formation of single phase orthorhombic Bi2S3 for all PVP capped samples. The presence of eight obvious Raman modes further confirmed the formation of stoichiometric Bi2S3. Dynamic light scattering (DLS) studies show a clear increase in hydrodynamic diameter for samples made with increasing PVP concentration. Particle size obtained from DLS and XRD (using Scherrer's formula) combine with change in full width half maxima of Raman modes collectively suggest overall improvement in crystallinity and quality of product on introducing PVP. In zeta potential (ζ) measurement, steric hindrance of carbon chains plays very crucial role and a systematic reduction of ζ value is observed for samples made with decreasing PVP concentration. An isoelectric point is obtained for sample made with low PVP (1g). Present results are likely to open a window for its medical and catalytic applications.

Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Dateo, Christopher E.; Martin, Jan M. L.; Taylor, Peter R.; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

Development of a steady potential solver for use with linearized, unsteady aerodynamic analyses

NASA Technical Reports Server (NTRS)

Hoyniak, Daniel; Verdon, Joseph M.

1991-01-01

A full potential steady flow solver (SFLOW) developed explicitly for use with an inviscid unsteady aerodynamic analysis (LINFLO) is described. The steady solver uses the nonconservative form of the nonlinear potential flow equations together with an implicit, least squares, finite difference approximation to solve for the steady flow field. The difference equations were developed on a composite mesh which consists of a C grid embedded in a rectilinear (H grid) cascade mesh. The composite mesh is capable of resolving blade to blade and far field phenomena on the H grid, while accurately resolving local phenomena on the C grid. The resulting system of algebraic equations is arranged in matrix form using a sparse matrix package and solved by Newton's method. Steady and unsteady results are presented for two cascade configurations: a high speed compressor and a turbine with high exit Mach number.

Theoretical evaluation of the radiative lifetimes of LiCs and NaCs in the A1Σ+ state

NASA Astrophysics Data System (ADS)

Mabrouk, N.; Berriche, H.

2017-08-01

Calculations of the adiabatic potential energy curves and the transition dipole moments between the ground (A1Σ+) and the first excited (A1Σ+) states have been determined for the LiCs and NaCs molecules. The calculations are performed using an ab initio approach based on non-empirical pseudopotentials for Cs+, Li+ and Na+ cores, parameterized l-dependent polarization potentials and full configuration interaction calculations. The potential energy curves and the transition dipole moment are used to estimate the radiative lifetimes of the vibrational levels of the A+Σ+ state using the Franck-Condon (FC) approximation and the approximate sum rule method. The radiative lifetimes associated with the A+Σ+ state are presented here for the first time. These data can help experimentalists to optimize photoassociative formation of ultracold molecules and their longevity in a trap or in an optical lattice.

Full-field optical coherence microscopy is a novel technique for imaging enteric ganglia in the gastrointestinal tract

PubMed Central

CORON, E.; AUKSORIUS, E.; PIERETTI, A.; MAHÉ, M. M.; LIU, L.; STEIGER, C.; BROMBERG, Y.; BOUMA, B.; TEARNEY, G.; NEUNLIST, M.; GOLDSTEIN, A. M.

2013-01-01

Background Noninvasive methods are needed to improve the diagnosis of enteric neuropathies. Full-field optical coherence microscopy (FFOCM) is a novel optical microscopy modality that can acquire 1 μm resolution images of tissue. The objective of this research was to demonstrate FFOCM imaging for the characterization of the enteric nervous system (ENS). Methods Normal mice and EdnrB−/− mice, a model of Hirschsprung’s disease (HD), were imaged in three-dimensions ex vivo using FFOCM through the entire thickness and length of the gut. Quantitative analysis of myenteric ganglia was performed on FFOCM images obtained from whole-mount tissues and compared with immunohistochemistry imaged by confocal microscopy. Key Results Full-field optical coherence microscopy enabled visualization of the full thickness gut wall from serosa to mucosa. Images of the myenteric plexus were successfully acquired from the stomach, duodenum, colon, and rectum. Quantification of ganglionic neuronal counts on FFOCM images revealed strong interobserver agreement and identical values to those obtained by immunofluorescence microscopy. In EdnrB−/− mice, FFOCM analysis revealed a significant decrease in ganglia density along the colorectum and a significantly lower density of ganglia in all colorectal segments compared with normal mice. Conclusions & Inferences Full-field optical coherence microscopy enables optical microscopic imaging of the ENS within the bowel wall along the entire intestine. FFOCM is able to differentiate ganglionic from aganglionic colon in a mouse model of HD, and can provide quantitative assessment of ganglionic density. With further refinements that enable bowel wall imaging in vivo, this technology has the potential to revolutionize the characterization of the ENS and the diagnosis of enteric neuropathies. PMID:23106847

Development of friction and wear full-scale testing for TKR prostheses with reliable low cost apparatus

NASA Astrophysics Data System (ADS)

Suwandi, Agri; Soemardi, Tresna P.; Kiswanto, Gandjar; Kusumaningsih, Widjajalaksmi; I. Gusti Agung I. G., W.

2018-02-01

Prostheses products must undergo simulation and physical testing, before clinical testing. Finite element method is a preliminary simulation for in vivo test. The method visualizes the magnitude of the compressive force and the critical location of the Total Knee Replacement (TKR) prostheses design. In vitro testing is classified as physical testing for prostheses product. The test is conducted to evaluate the potential failure of the product and the characteristics of the prostheses TKR material. Friction and wear testing are part of the in vivo test. Motion of knee joints, which results in the phenomena of extension and deflection in the femoral and tibia insert, is represented by friction and wear testing. Friction and wear tests aim to obtain an approximate lifetime in normal and extreme load patterns as characterized by the shape of the friction surface area. The lifetime estimation requires friction and wear full-scale testing equipments for TKR prostheses products. These are necessary in obtaining initial data on potential product failures and characterizing of the material based on the ASTM F2724-08 standards. Based on the testing result and statistical analysis data, the average wear rate value per year is 2.19 × 10-3 mg/MC, with a 10 % safety limit of volume and 14,400 cycles times, for 15 hours moving nonstop then the prediction of wear life of the component tibia insert is ± 10 years.

Full-dimensional quantum dynamics study of the H{sub 2} + C{sub 2}H → H + C{sub 2}H{sub 2} reaction on an ab initio potential energy surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Liuyang; University of Chinese Academy of Sciences, Beijing 100049; Shao, Kejie

2016-05-21

This work performs a time-dependent wavepacket study of the H{sub 2} + C{sub 2}H → H + C{sub 2}H{sub 2} reaction on a new ab initio potential energy surface (PES). The PES is constructed using neural network method based on 68 478 geometries with energies calculated at UCCSD(T)-F12a/aug-cc-pVTZ level and covers H{sub 2} + C{sub 2}H↔H + C{sub 2}H{sub 2}, H + C{sub 2}H{sub 2} → HCCH{sub 2}, and HCCH{sub 2} radial isomerization reaction regions. The reaction dynamics of H{sub 2} + C{sub 2}H → H + C{sub 2}H{sub 2} are investigated using full-dimensional quantum dynamics method. The initial-state selected reactionmore » probabilities are calculated for reactants in eight vibrational states. The calculated results showed that the H{sub 2} vibrational excitation predominantly enhances the reactivity while the excitation of bending mode of C{sub 2}H slightly inhibits the reaction. The excitations of two stretching modes of C{sub 2}H molecule have negligible effect on the reactivity. The integral cross section is calculated with J-shift approximation and the mode selectivity in this reaction is discussed. The rate constants over 200-2000 K are calculated and agree well with the experimental measured values.« less

Photogrammetry and Videogrammetry Methods for Solar Sails and Other Gossamer Structures

NASA Technical Reports Server (NTRS)

Black, Jonathan T.; Pappa, Richard S.

2004-01-01

Ultra-lightweight and inflatable gossamer space structures are designed to be tightly packaged for launch, then deploy or inflate once in space. These properties will allow for in-space construction of very large structures 10 to 1000 meters in size such as solar sails, inflatable antennae, and space solar power stations using a single launch. Solar sails are of particular interest because of their potential for propellantless propulsion. Gossamer structures do, however, have significant complications. Their low mass and high flexibility make them very difficult to test on the ground. The added mass and stiffness of attached measurement devices can significantly alter the static and dynamic properties of the structure. This complication necessitates an alternative approach for characterization. This paper discusses the development and application of photogrammetry and videogrammetry methods for the static and dynamic characterization of gossamer structures, as four specific solar sail applications demonstrate. The applications prove that high-resolution, full-field, non-contact static measurements of solar sails using dot projection photogrammetry are possible as well as full-field, noncontact, dynamic characterization using dot projection videogrammetry.

A practical approach for inexpensive searches of radiology report databases.

PubMed

Desjardins, Benoit; Hamilton, R Curtis

2007-06-01

We present a method to perform full text searches of radiology reports for the large number of departments that do not have this ability as part of their radiology or hospital information system. A tool written in Microsoft Access (front-end) has been designed to search a server (back-end) containing the indexed backup weekly copy of the full relational database extracted from a radiology information system (RIS). This front end-/back-end approach has been implemented in a large academic radiology department, and is used for teaching, research and administrative purposes. The weekly second backup of the 80 GB, 4 million record RIS database takes 2 hours. Further indexing of the exported radiology reports takes 6 hours. Individual searches of the indexed database typically take less than 1 minute on the indexed database and 30-60 minutes on the nonindexed database. Guidelines to properly address privacy and institutional review board issues are closely followed by all users. This method has potential to improve teaching, research, and administrative programs within radiology departments that cannot afford more expensive technology.

Review and evaluation of recent developments in melic inlet dynamic flow distortion prediction and computer program documentation and user's manual estimating maximum instantaneous inlet flow distortion from steady-state total pressure measurements with full, limited, or no dynamic data

NASA Technical Reports Server (NTRS)

Schweikhard, W. G.; Dennon, S. R.

1986-01-01

A review of the Melick method of inlet flow dynamic distortion prediction by statistical means is provided. These developments include the general Melick approach with full dynamic measurements, a limited dynamic measurement approach, and a turbulence modelling approach which requires no dynamic rms pressure fluctuation measurements. These modifications are evaluated by comparing predicted and measured peak instantaneous distortion levels from provisional inlet data sets. A nonlinear mean-line following vortex model is proposed and evaluated as a potential criterion for improving the peak instantaneous distortion map generated from the conventional linear vortex of the Melick method. The model is simplified to a series of linear vortex segments which lay along the mean line. Maps generated with this new approach are compared with conventionally generated maps, as well as measured peak instantaneous maps. Inlet data sets include subsonic, transonic, and supersonic inlets under various flight conditions.

Stabilization of solitons under competing nonlinearities by external potentials

NASA Astrophysics Data System (ADS)

Zegadlo, Krzysztof B.; Wasak, Tomasz; Malomed, Boris A.; Karpierz, Miroslaw A.; Trippenbach, Marek

2014-12-01

We report results of the analysis for families of one-dimensional (1D) trapped solitons, created by competing self-focusing (SF) quintic and self-defocusing (SDF) cubic nonlinear terms. Two trapping potentials are considered, the harmonic-oscillator (HO) and delta-functional ones. The models apply to optical solitons in colloidal waveguides and other photonic media, and to matter-wave solitons in Bose-Einstein condensates loaded into a quasi-1D trap. For the HO potential, the results are obtained in an approximate form, using the variational and Thomas-Fermi approximations, and in a full numerical form, including the ground state and the first antisymmetric excited one. For the delta-functional attractive potential, the results are produced in a fully analytical form, and verified by means of numerical methods. Both exponentially localized solitons and weakly localized trapped modes are found for the delta-functional potential. The most essential conclusions concern the applicability of competing Vakhitov-Kolokolov (VK) and anti-VK criteria to the identification of the stability of solitons created under the action of the competing SF and SDF terms.

Bicanonical ab Initio Molecular Dynamics for Open Systems.

PubMed

Frenzel, Johannes; Meyer, Bernd; Marx, Dominik

2017-08-08

Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen [ J. Chem. Phys. 1995 , 102 , 2851 - 2863 ] to calculate chemical potentials of liquids and solids, an ab initio simulation technique is devised, which introduces a fictitious dynamics of two superimposed but otherwise independent periodic systems including full electronic structure, such that either the chemical potential or the average fractional particle number of a specific chemical species can be kept constant. As proof of concept, we demonstrate that solvation free energies can be computed from these bicanonical ab initio simulations upon directly superimposing pure bulk water and the respective aqueous solution being the two limiting systems. The method is useful in many circumstances, for instance for studying heterogeneous catalytic processes taking place on surfaces where the chemical potential of reactants rather than their number is controlled and opens a pathway toward ab initio simulations at constant electrochemical potential.

An adaptive random search for short term generation scheduling with network constraints.

PubMed

Marmolejo, J A; Velasco, Jonás; Selley, Héctor J

2017-01-01

This paper presents an adaptive random search approach to address a short term generation scheduling with network constraints, which determines the startup and shutdown schedules of thermal units over a given planning horizon. In this model, we consider the transmission network through capacity limits and line losses. The mathematical model is stated in the form of a Mixed Integer Non Linear Problem with binary variables. The proposed heuristic is a population-based method that generates a set of new potential solutions via a random search strategy. The random search is based on the Markov Chain Monte Carlo method. The main key of the proposed method is that the noise level of the random search is adaptively controlled in order to exploring and exploiting the entire search space. In order to improve the solutions, we consider coupling a local search into random search process. Several test systems are presented to evaluate the performance of the proposed heuristic. We use a commercial optimizer to compare the quality of the solutions provided by the proposed method. The solution of the proposed algorithm showed a significant reduction in computational effort with respect to the full-scale outer approximation commercial solver. Numerical results show the potential and robustness of our approach.

Sludge-Drying Lagoons: a Potential Significant Methane Source in Wastewater Treatment Plants.

PubMed

Pan, Yuting; Ye, Liu; van den Akker, Ben; Ganigué Pagès, Ramon; Musenze, Ronald S; Yuan, Zhiguo

2016-02-02

"Sludge-drying lagoons" are a preferred sludge treatment and drying method in tropical and subtropical areas due to the low construction and operational costs. However, this method may be a potential significant source of methane (CH4) because some of the organic matter would be microbially metabolized under anaerobic conditions in the lagoon. The quantification of CH4 emissions from lagoons is difficult due to the expected temporal and spatial variations over a lagoon maturing cycle of several years. Sporadic ebullition of CH4, which cannot be easily quantified by conventional methods such as floating hoods, is also expected. In this study, a novel method based on mass balances was developed to estimate the CH4 emissions and was applied to a full-scale sludge-drying lagoon over a three year operational cycle. The results revealed that processes in a sludge-drying lagoon would emit 6.5 kg CO2-e per megaliter of treated sewage. This would represent a quarter to two-thirds of the overall greenhouse gas (GHG) emissions from wastewater-treatment plants (WWTPs). This work highlights the fact that sludge-drying lagoons are a significant source of CH4 that adds substantially to the overall GHG footprint of WWTPs despite being recognized as a cheap and energy-efficient means of drying sludge.

Economic Evaluation alongside Multinational Studies: A Systematic Review of Empirical Studies

PubMed Central

Oppong, Raymond; Jowett, Sue; Roberts, Tracy E.

2015-01-01

Purpose of the study This study seeks to explore methods for conducting economic evaluations alongside multinational trials by conducting a systematic review of the methods used in practice and the challenges that are typically faced by the researchers who conducted the economic evaluations. Methods A review was conducted for the period 2002 to 2012, with potentially relevant articles identified by searching the Medline, Embase and NHS EED databases. Studies were included if they were full economic evaluations conducted alongside a multinational trial. Results A total of 44 studies out of a possible 2667 met the inclusion criteria. Methods used for the analyses varied between studies, indicating a lack of consensus on how economic evaluation alongside multinational studies should be carried out. The most common challenge appeared to be related to addressing differences between countries, which potentially hinders the generalisability and transferability of results. Other challenges reported included inadequate sample sizes and choosing cost-effectiveness thresholds. Conclusions It is recommended that additional guidelines be developed to aid researchers in this area and that these be based on an understanding of the challenges associated with multinational trials and the strengths and limitations of alternative approaches. Guidelines should focus on ensuring that results will aid decision makers in their individual countries. PMID:26121465

Interactogeneous: Disease Gene Prioritization Using Heterogeneous Networks and Full Topology Scores

PubMed Central

Gonçalves, Joana P.; Francisco, Alexandre P.; Moreau, Yves; Madeira, Sara C.

2012-01-01

Disease gene prioritization aims to suggest potential implications of genes in disease susceptibility. Often accomplished in a guilt-by-association scheme, promising candidates are sorted according to their relatedness to known disease genes. Network-based methods have been successfully exploiting this concept by capturing the interaction of genes or proteins into a score. Nonetheless, most current approaches yield at least some of the following limitations: (1) networks comprise only curated physical interactions leading to poor genome coverage and density, and bias toward a particular source; (2) scores focus on adjacencies (direct links) or the most direct paths (shortest paths) within a constrained neighborhood around the disease genes, ignoring potentially informative indirect paths; (3) global clustering is widely applied to partition the network in an unsupervised manner, attributing little importance to prior knowledge; (4) confidence weights and their contribution to edge differentiation and ranking reliability are often disregarded. We hypothesize that network-based prioritization related to local clustering on graphs and considering full topology of weighted gene association networks integrating heterogeneous sources should overcome the above challenges. We term such a strategy Interactogeneous. We conducted cross-validation tests to assess the impact of network sources, alternative path inclusion and confidence weights on the prioritization of putative genes for 29 diseases. Heat diffusion ranking proved the best prioritization method overall, increasing the gap to neighborhood and shortest paths scores mostly on single source networks. Heterogeneous associations consistently delivered superior performance over single source data across the majority of methods. Results on the contribution of confidence weights were inconclusive. Finally, the best Interactogeneous strategy, heat diffusion ranking and associations from the STRING database, was used to prioritize genes for Parkinson’s disease. This method effectively recovered known genes and uncovered interesting candidates which could be linked to pathogenic mechanisms of the disease. PMID:23185389

Development of Laser Scanner for Full Cross-Sectional Deformation Monitoring of Underground Gateroads

PubMed Central

Yang, Qianlong; Zhang, Zhenyu; Liu, Xiaoqian; Ma, Shuqi

2017-01-01

The deformation of underground gateroads tends to be asymmetric and complex. Traditional instrumentation fails to accurately and conveniently monitor the full cross-sectional deformation of underground gateroads. Here, a full cross-sectional laser scanner was developed, together with a visualization software package. The developed system used a polar coordinate measuring method and the full cross-sectional measurement was shown by 360° rotation of a laser sensor driven by an electrical motor. Later on, the potential impact of gateroad wall flatness, roughness, and geometrical profile, as well as coal dust environment on the performance of the developed laser scanner will be evaluated. The study shows that high-level flatness is favorable in the application of the developed full cross-sectional deformation monitoring system. For a smooth surface of gateroad, the sensor cannot receive reflected light when the incidence angle of laser beam is large, causing data loss. Conversely, the roughness surface shows its nature as the diffuse reflection light can be received by the sensor. With regards to coal dust in the measurement environment, fine particles of floating coal dust in the air can lead to the loss of measurement data to some extent, due to scattering of the laser beam. PMID:28590449

A numerical method for electro-kinetic flow with deformable fluid interfaces

NASA Astrophysics Data System (ADS)

Booty, Michael; Ma, Manman; Siegel, Michael

2013-11-01

We consider two-phase flow of ionic fluids whose motion is driven by an imposed electric field. At a fluid interface, a screening cloud of ions develops and forms an electro-chemical double layer or Debye layer. The imposed field acts on this induced charge distribution, resulting in a strong slip flow near the interface. We formulate a ``hybrid'' or multiscale numerical method in the thin Debye layer limit that incorporates an asymptotic analysis of the electrostatic potential and fluid dynamics in the Debye layer into a boundary integral solution of the full moving boundary problem. Results of the method are presented that show time-dependent deformation and steady state drop interface shapes when the timescale for charge-up of the Debye layer is either much less than or comparable to the timescale of the flow.

Multishot Targeted PROPELLER Magnetic Resonance Imaging: Description of the Technique and Initial Applications

PubMed Central

Deng, Jie; Larson, Andrew C.

2010-01-01

Objectives To test the feasibility of combining inner-volume imaging (IVI) techniques with conventional multishot periodically rotated overlapping parallel lines with enhanced reconstruction (PROPELLER) techniques for targeted-PROPELLER magnetic resonance imaging. Materials and Methods Perpendicular section-selective gradients for spatially selective excitation and refocusing RF pulses were applied to limit the refocused field-of-view (FOV) along the phase-encoding direction for each rectangular blade image. We performed comparison studies in phantoms and normal volunteers by using targeted-PROPELLER methods for a wide range of imaging applications that commonly use turbo-spin-echo (TSE) approaches (brain, abdominal, vessel wall, cardiac). Results In these initial studies, we demonstrated the feasibility of using targeted-PROPELLER approaches to limit the imaging FOV thereby reducing the number of blades or permitting increased spatial resolution without commensurate increases in scan time. Both phantom and in vivo motion studies demonstrated the potential for more robust regional self-navigated motion correction compared with conventional full FOV PROPELLER methods. Conclusion We demonstrated that the reduced FOV targeted-PROPELLER technique offers the potential for reducing imaging time, increasing spatial resolution, and targeting specific areas for robust regional motion correction. PMID:19465860

Development of a colony hybridization method for the enumeration of total and potentially enteropathogenic Vibrio parahaemolyticus in shellfish.

PubMed

Suffredini, Elisabetta; Cozzi, Loredana; Ciccaglioni, Gianni; Croci, Luciana

2014-09-01

Vibrio parahaemolyticus is a marine microorganism, recognized as cause of gastroenteritis outbreaks associated with seafood consumption. In this study the development and the in-house validation of a colony hybridization method for the enumeration of total and potentially pathogenic V. parahaemolyticus is reported. The method included a set of three controls (process, hybridization and detection control) for the full monitoring of the analytical procedure. Four digoxigenin-labeled probes were designed for pathogenic strains enumeration (tdh1, tdh2, trh1 and trh2 probes) and one for total V. parahaemolyticus count (toxR probe). Probes were tested on a panel of 70 reference strains and 356 environmental, food and clinical isolates, determining the inclusivity (tdh: 96.7%, trh: 97.8%, toxR: 99.4%) and the exclusivity (100% for all probes). Accuracy and linearity of the enumeration were evaluated on pure and mixed cultures: slopes of the regression lines ranged from 0.957 to 1.058 depending on the target gene and R(2) was greater than or equal to 0.989 for all reactions. Evaluation was also carried on using four experimentally contaminated seafood matrices (shellfish, finfish, crustaceans and cephalopods) and the slopes of the curves varied from 0.895 (finfish) to 0.987 (cephalopods) for the counts of potentially pathogenic V. parahaemolyticus (R(2)≥0.965) and from 0.965 to 1.073 for total V. parahaemolyticus enumeration (R(2)≥0.981). Validation was performed on 104 naturally contaminated shellfish samples, analyzed in parallel by colony hybridization, ISO/TS 21872-1 and MPN enumeration. Colony hybridization and ISO method showed a relative accuracy of 86.7%, and a statistically significant correlation was present between colony hybridization enumeration and MPN results (r=0.744, p<0.001). The proposed colony hybridization can be a suitable alternative method for the enumeration of total and potentially pathogenic V. parahaemolyticus in seafood. Copyright © 2014 Elsevier B.V. All rights reserved.

National demonstration of full reactor coolant system (RCS) chemical decontamination at Indian Point 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trovato, S.A.; Parry, J.O.

1995-03-01

Key to the safe and efficient operation of the nation`s civilian nuclear power plants is the performance of maintenance activities within regulations and guidelines for personnel radiation exposure. However, maintenance activities, often performed in areas of relatively high radiation fields, will increase as the nation`s plant age. With the Nuclear Regulatory Commission (NRC) lowering the allowable radiation exposure to plant workers in 1994 and considering further reductions and regulations in the future, it is imperative that new techniques be developed and applied to reduce personnel exposure. Full primary system chemical decontamination technology offers the potential to be single most effectivemore » method of maintaining workers exposure {open_quotes}as low as reasonably achievable{close_quotes} (ALARA) while greatly reducing plant operation and maintenance (O&M) costs. A three-phase program underway since 1987, has as its goal to demonstrate that full RCS decontamination is a visible technology to reduce general plant radiation levels without threatening the long term reliability and operability of a plant. This paper discusses research leading to and plans for a National Demonstration of Full RCS Chemical Decontamination at Indian Point 2 nuclear generating station in 1995.« less

Early working memory and maternal communication in toddlers born very low birth weight

PubMed Central

Lowe, Jean; Erickson, Sarah J; MacLean, Peggy; Duvall, Susanne W

2010-01-01

Aim Early working memory is emerging as an important indicator of developmental outcome predicting later cognitive, behavioural and academic competencies. The current study compared early working memory in a sample of toddlers (18–22 months) born very low birth weight (VLBW; n = 40) and full term (n = 51) and the relationship between early working memory, mental developmental index (MDI), and maternal communication in both samples. Methods Early working memory, measured by object permanence; Bayley mental developmental index; and maternal communication, coded during mother-toddler play interaction, were examined in 39 toddlers born VLBW and 41 toddlers born full term. Results Toddlers born VLBW were found to be 6.4 times less likely to demonstrate attainment of object permanence than were toddlers born full term, adjusting for age at testing. MDI and maternal communication were found to be positively associated with attainment of object permanence in the VLBW group only. Conclusion The difference found in the early working memory performance of toddlers born VLBW, compared with those born full term, emphasizes the importance of assessing early working memory in at-risk populations, while the maternal communication finding highlights potential targets of intervention for improving working memory in toddlers born VLBW. PMID:19154525

Usefulness and capability of three-dimensional, full high-definition movies for surgical education.

PubMed

Takano, M; Kasahara, K; Sugahara, K; Watanabe, A; Yoshida, S; Shibahara, T

2017-12-01

Because of changing surgical procedures in the fields of oral and maxillofacial surgery, new methods for surgical education are needed and could include recent advances in digital technology. Many doctors have attempted to use digital technology as educational tools for surgical training, and movies have played an important role in these attempts. We have been using a 3D full high-definition (full-HD) camcorder to record movies of intra-oral surgeries. The subjects were medical students and doctors receiving surgical training who did not have actual surgical experience ( n  = 67). Participants watched an 8-min, 2D movie of orthognathic surgery and subsequently watched the 3D version. After watching the 3D movie, participants were asked to complete a questionnaire. A lot of participants (84%) felt a 3D movie excellent or good and answered that the advantages of a 3D movie were their appearance of solidity or realism. Almost all participants (99%) answered that 3D movies were quite useful or useful for medical practice. Three-dimensional full-HD movies have the potential to improve the quality of medical education and clinical practice in oral and maxillofacial surgery.

Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.

PubMed

Li, Hui

2009-11-14

Linear response and variational treatment are formulated for Hartree-Fock (HF) and Kohn-Sham density functional theory (DFT) methods and combined discrete-continuum solvation models that incorporate self-consistently induced dipoles and charges. Due to the variational treatment, analytic nuclear gradients can be evaluated efficiently for these discrete and continuum solvation models. The forces and torques on the induced point dipoles and point charges can be evaluated using simple electrostatic formulas as for permanent point dipoles and point charges, in accordance with the electrostatic nature of these methods. Implementation and tests using the effective fragment potential (EFP, a polarizable force field) method and the conductorlike polarizable continuum model (CPCM) show that the nuclear gradients are as accurate as those in the gas phase HF and DFT methods. Using B3LYP/EFP/CPCM and time-dependent-B3LYP/EFP/CPCM methods, acetone S(0)-->S(1) excitation in aqueous solution is studied. The results are close to those from full B3LYP/CPCM calculations.

An energy-stable method for solving the incompressible Navier-Stokes equations with non-slip boundary condition

NASA Astrophysics Data System (ADS)

Lee, Byungjoon; Min, Chohong

2018-05-01

We introduce a stable method for solving the incompressible Navier-Stokes equations with variable density and viscosity. Our method is stable in the sense that it does not increase the total energy of dynamics that is the sum of kinetic energy and potential energy. Instead of velocity, a new state variable is taken so that the kinetic energy is formulated by the L2 norm of the new variable. Navier-Stokes equations are rephrased with respect to the new variable, and a stable time discretization for the rephrased equations is presented. Taking into consideration the incompressibility in the Marker-And-Cell (MAC) grid, we present a modified Lax-Friedrich method that is L2 stable. Utilizing the discrete integration-by-parts in MAC grid and the modified Lax-Friedrich method, the time discretization is fully discretized. An explicit CFL condition for the stability of the full discretization is given and mathematically proved.

Space Radiation Transport Methods Development

NASA Technical Reports Server (NTRS)

Wilson, J. W.; Tripathi, R. K.; Qualls, G. D.; Cucinotta, F. A.; Prael, R. E.; Norbury, J. W.; Heinbockel, J. H.; Tweed, J.

2002-01-01

Improved spacecraft shield design requires early entry of radiation constraints into the design process to maximize performance and minimize costs. As a result, we have been investigating high-speed computational procedures to allow shield analysis from the preliminary design concepts to the final design. In particular, we will discuss the progress towards a full three-dimensional and computationally efficient deterministic code for which the current HZETRN evaluates the lowest order asymptotic term. HZETRN is the first deterministic solution to the Boltzmann equation allowing field mapping within the International Space Station (ISS) in tens of minutes using standard Finite Element Method (FEM) geometry common to engineering design practice enabling development of integrated multidisciplinary design optimization methods. A single ray trace in ISS FEM geometry requires 14 milliseconds and severely limits application of Monte Carlo methods to such engineering models. A potential means of improving the Monte Carlo efficiency in coupling to spacecraft geometry is given in terms of reconfigurable computing and could be utilized in the final design as verification of the deterministic method optimized design.

Rotational quenching of H2O by He: mixed quantum/classical theory and comparison with quantum results.

PubMed

Ivanov, Mikhail; Dubernet, Marie-Lise; Babikov, Dmitri

2014-04-07

The mixed quantum/classical theory (MQCT) formulated in the space-fixed reference frame is used to compute quenching cross sections of several rotationally excited states of water molecule by impact of He atom in a broad range of collision energies, and is tested against the full-quantum calculations on the same potential energy surface. In current implementation of MQCT method, there are two major sources of errors: one affects results at energies below 10 cm(-1), while the other shows up at energies above 500 cm(-1). Namely, when the collision energy E is below the state-to-state transition energy ΔE the MQCT method becomes less accurate due to its intrinsic classical approximation, although employment of the average-velocity principle (scaling of collision energy in order to satisfy microscopic reversibility) helps dramatically. At higher energies, MQCT is expected to be accurate but in current implementation, in order to make calculations computationally affordable, we had to cut off the basis set size. This can be avoided by using a more efficient body-fixed formulation of MQCT. Overall, the errors of MQCT method are within 20% of the full-quantum results almost everywhere through four-orders-of-magnitude range of collision energies, except near resonances, where the errors are somewhat larger.

Application of supercritical fluid chromatography coupled to mass spectrometry to the determination of fat-soluble vitamins in selected food products.

PubMed

Oberson, Jean-Marie; Campos-Giménez, Esther; Rivière, Johann; Martin, Frédéric

2018-06-01

In the present manuscript, we describe a fully optimized and validated method suitable to analyse nine compounds (retinyl acetate, retinyl palmitate, retinol, α-tocopherol, α-tocopheryl acetate, cholecalciferol, ergocalciferol, phylloquinone, menaquinone-4) representing the major contributors to the fat-soluble vitamin activity of selected food products (infant formulas, adult nutritionals, infant cereals and mixed meals). Sample preparation involves direct solvent extraction using enzyme-assisted matrix disintegration and methanolic protein precipitation. Direct injection of the extract allows quantification of vitamins A, E and K in only 7 min, while vitamin D is determined after fast derivatization of the extract. Separation is achieved by supercritical fluid chromatography and detection performed by tandem mass spectrometry in positive Atmospheric Pressure Chemical Ionization mode. Results on a Standard Reference Material (SRM 1849a Infant/Adult Nutritional) were not statistically different from reference values. Full validation of the method showed excellent overall performance. Average recovery rate was between 90 and 110% for all vitamins and matrixes. The methodology shows enhanced safety and reduced cost as compared with previously published methods, together with potential for application to more complex matrixes. The full procedure can be easily applied in control laboratories dramatically increasing sample throughput and reducing solvent consumption. Copyright © 2018 Elsevier B.V. All rights reserved.

A low-cost, high-yield fabrication method for producing optimized biomimetic dry adhesives

NASA Astrophysics Data System (ADS)

Sameoto, D.; Menon, C.

2009-11-01

We present a low-cost, large-scale method of fabricating biomimetic dry adhesives. This process is useful because it uses all photosensitive polymers with minimum fabrication costs or complexity to produce molds for silicone-based dry adhesives. A thick-film lift-off process is used to define molds using AZ 9260 photoresist, with a slow acting, deep UV sensitive material, PMGI, used as both an adhesion promoter for the AZ 9260 photoresist and as an undercutting material to produce mushroom-shaped fibers. The benefits to this process are ease of fabrication, wide range of potential layer thicknesses, no special surface treatment requirements to demold silicone adhesives and easy stripping of the full mold if process failure does occur. Sylgard® 184 silicone is used to cast full sheets of biomimetic dry adhesives off 4" diameter wafers, and different fiber geometries are tested for normal adhesion properties. Additionally, failure modes of the adhesive during fabrication are noted and strategies for avoiding these failures are discussed. We use this fabrication method to produce different fiber geometries with varying cap diameters and test them for normal adhesion strengths. The results indicate that the cap diameters relative to post diameters for mushroom-shaped fibers dominate the adhesion properties.

A simple capacitive method to evaluate ethanol fuel samples

NASA Astrophysics Data System (ADS)

Vello, Tatiana P.; de Oliveira, Rafael F.; Silva, Gustavo O.; de Camargo, Davi H. S.; Bufon, Carlos C. B.

2017-02-01

Ethanol is a biofuel used worldwide. However, the presence of excessive water either during the distillation process or by fraudulent adulteration is a major concern in the use of ethanol fuel. High water levels may cause engine malfunction, in addition to being considered illegal. Here, we describe the development of a simple, fast and accurate platform based on nanostructured sensors to evaluate ethanol samples. The device fabrication is facile, based on standard microfabrication and thin-film deposition methods. The sensor operation relies on capacitance measurements employing a parallel plate capacitor containing a conformational aluminum oxide (Al2O3) thin layer (15 nm). The sensor operates over the full range water concentration, i.e., from approximately 0% to 100% vol. of water in ethanol, with water traces being detectable down to 0.5% vol. These characteristics make the proposed device unique with respect to other platforms. Finally, the good agreement between the sensor response and analyses performed by gas chromatography of ethanol biofuel endorses the accuracy of the proposed method. Due to the full operation range, the reported sensor has the technological potential for use as a point-of-care analytical tool at gas stations or in the chemical, pharmaceutical, and beverage industries, to mention a few.

Hybrid parallel code acceleration methods in full-core reactor physics calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Courau, T.; Plagne, L.; Ponicot, A.

2012-07-01

When dealing with nuclear reactor calculation schemes, the need for three dimensional (3D) transport-based reference solutions is essential for both validation and optimization purposes. Considering a benchmark problem, this work investigates the potential of discrete ordinates (Sn) transport methods applied to 3D pressurized water reactor (PWR) full-core calculations. First, the benchmark problem is described. It involves a pin-by-pin description of a 3D PWR first core, and uses a 8-group cross-section library prepared with the DRAGON cell code. Then, a convergence analysis is performed using the PENTRAN parallel Sn Cartesian code. It discusses the spatial refinement and the associated angular quadraturemore » required to properly describe the problem physics. It also shows that initializing the Sn solution with the EDF SPN solver COCAGNE reduces the number of iterations required to converge by nearly a factor of 6. Using a best estimate model, PENTRAN results are then compared to multigroup Monte Carlo results obtained with the MCNP5 code. Good consistency is observed between the two methods (Sn and Monte Carlo), with discrepancies that are less than 25 pcm for the k{sub eff}, and less than 2.1% and 1.6% for the flux at the pin-cell level and for the pin-power distribution, respectively. (authors)« less

Uncovering a latent multinomial: Analysis of mark-recapture data with misidentification

USGS Publications Warehouse

Link, W.A.; Yoshizaki, J.; Bailey, L.L.; Pollock, K.H.

2010-01-01

Natural tags based on DNA fingerprints or natural features of animals are now becoming very widely used in wildlife population biology. However, classic capture-recapture models do not allow for misidentification of animals which is a potentially very serious problem with natural tags. Statistical analysis of misidentification processes is extremely difficult using traditional likelihood methods but is easily handled using Bayesian methods. We present a general framework for Bayesian analysis of categorical data arising from a latent multinomial distribution. Although our work is motivated by a specific model for misidentification in closed population capture-recapture analyses, with crucial assumptions which may not always be appropriate, the methods we develop extend naturally to a variety of other models with similar structure. Suppose that observed frequencies f are a known linear transformation f = A???x of a latent multinomial variable x with cell probability vector ?? = ??(??). Given that full conditional distributions [?? | x] can be sampled, implementation of Gibbs sampling requires only that we can sample from the full conditional distribution [x | f, ??], which is made possible by knowledge of the null space of A???. We illustrate the approach using two data sets with individual misidentification, one simulated, the other summarizing recapture data for salamanders based on natural marks. ?? 2009, The International Biometric Society.

Uncovering a Latent Multinomial: Analysis of Mark-Recapture Data with Misidentification

USGS Publications Warehouse

Link, W.A.; Yoshizaki, J.; Bailey, L.L.; Pollock, K.H.

2009-01-01

Natural tags based on DNA fingerprints or natural features of animals are now becoming very widely used in wildlife population biology. However, classic capture-recapture models do not allow for misidentification of animals which is a potentially very serious problem with natural tags. Statistical analysis of misidentification processes is extremely difficult using traditional likelihood methods but is easily handled using Bayesian methods. We present a general framework for Bayesian analysis of categorical data arising from a latent multinomial distribution. Although our work is motivated by a specific model for misidentification in closed population capture-recapture analyses, with crucial assumptions which may not always be appropriate, the methods we develop extend naturally to a variety of other models with similar structure. Suppose that observed frequencies f are a known linear transformation f=A'x of a latent multinomial variable x with cell probability vector pi= pi(theta). Given that full conditional distributions [theta | x] can be sampled, implementation of Gibbs sampling requires only that we can sample from the full conditional distribution [x | f, theta], which is made possible by knowledge of the null space of A'. We illustrate the approach using two data sets with individual misidentification, one simulated, the other summarizing recapture data for salamanders based on natural marks.

Renormalized coupled cluster approaches in the cluster-in-molecule framework: predicting vertical electron binding energies of the anionic water clusters (H2O)(n)(-).

PubMed

Xu, Peng; Gordon, Mark S

2014-09-04

Anionic water clusters are generally considered to be extremely challenging to model using fragmentation approaches due to the diffuse nature of the excess electron distribution. The local correlation coupled cluster (CC) framework cluster-in-molecule (CIM) approach combined with the completely renormalized CR-CC(2,3) method [abbreviated CIM/CR-CC(2,3)] is shown to be a viable alternative for computing the vertical electron binding energies (VEBE). CIM/CR-CC(2,3) with the threshold parameter ζ set to 0.001, as a trade-off between accuracy and computational cost, demonstrates the reliability of predicting the VEBE, with an average percentage error of ∼15% compared to the full ab initio calculation at the same level of theory. The errors are predominantly from the electron correlation energy. The CIM/CR-CC(2,3) approach provides the ease of a black-box type calculation with few threshold parameters to manipulate. The cluster sizes that can be studied by high-level ab initio methods are significantly increased in comparison with full CC calculations. Therefore, the VEBE computed by the CIM/CR-CC(2,3) method can be used as benchmarks for testing model potential approaches in small-to-intermediate-sized water clusters.

Evaluating ethanol-based sample preservation to facilitate use of DNA barcoding in routine freshwater biomonitoring programs using benthic macroinvertebrates.

PubMed

Stein, Eric D; White, Bryan P; Mazor, Raphael D; Miller, Peter E; Pilgrim, Erik M

2013-01-01

Molecular methods, such as DNA barcoding, have the potential to enhance biomonitoring programs worldwide. Altering routinely used sample preservation methods to protect DNA from degradation may pose a potential impediment to application of DNA barcoding and metagenomics for biomonitoring using benthic macroinvertebrates. Using higher volumes or concentrations of ethanol, requirements for shorter holding times, or the need to include additional filtering may increase cost and logistical constraints to existing biomonitoring programs. To address this issue we evaluated the efficacy of various ethanol-based sample preservation methods at maintaining DNA integrity. We evaluated a series of methods that were minimally modified from typical field protocols in order to identify an approach that can be readily incorporated into existing monitoring programs. Benthic macroinvertebrates were collected from a minimally disturbed stream in southern California, USA and subjected to one of six preservation treatments. Ten individuals from five taxa were selected from each treatment and processed to produce DNA barcodes from the mitochondrial gene cytochrome c oxidase I (COI). On average, we obtained successful COI sequences (i.e. either full or partial barcodes) for between 93-99% of all specimens across all six treatments. As long as samples were initially preserved in 95% ethanol, successful sequencing of COI barcodes was not affected by a low dilution ratio of 2∶1, transfer to 70% ethanol, presence of abundant organic matter, or holding times of up to six months. Barcoding success varied by taxa, with Leptohyphidae (Ephemeroptera) producing the lowest barcode success rate, most likely due to poor PCR primer efficiency. Differential barcoding success rates have the potential to introduce spurious results. However, routine preservation methods can largely be used without adverse effects on DNA integrity.

Evaluating Ethanol-based Sample Preservation to Facilitate Use of DNA Barcoding in Routine Freshwater Biomonitoring Programs Using Benthic Macroinvertebrates

PubMed Central

Stein, Eric D.; White, Bryan P.; Mazor, Raphael D.; Miller, Peter E.; Pilgrim, Erik M.

2013-01-01

Molecular methods, such as DNA barcoding, have the potential to enhance biomonitoring programs worldwide. Altering routinely used sample preservation methods to protect DNA from degradation may pose a potential impediment to application of DNA barcoding and metagenomics for biomonitoring using benthic macroinvertebrates. Using higher volumes or concentrations of ethanol, requirements for shorter holding times, or the need to include additional filtering may increase cost and logistical constraints to existing biomonitoring programs. To address this issue we evaluated the efficacy of various ethanol-based sample preservation methods at maintaining DNA integrity. We evaluated a series of methods that were minimally modified from typical field protocols in order to identify an approach that can be readily incorporated into existing monitoring programs. Benthic macroinvertebrates were collected from a minimally disturbed stream in southern California, USA and subjected to one of six preservation treatments. Ten individuals from five taxa were selected from each treatment and processed to produce DNA barcodes from the mitochondrial gene cytochrome c oxidase I (COI). On average, we obtained successful COI sequences (i.e. either full or partial barcodes) for between 93–99% of all specimens across all six treatments. As long as samples were initially preserved in 95% ethanol, successful sequencing of COI barcodes was not affected by a low dilution ratio of 2∶1, transfer to 70% ethanol, presence of abundant organic matter, or holding times of up to six months. Barcoding success varied by taxa, with Leptohyphidae (Ephemeroptera) producing the lowest barcode success rate, most likely due to poor PCR primer efficiency. Differential barcoding success rates have the potential to introduce spurious results. However, routine preservation methods can largely be used without adverse effects on DNA integrity. PMID:23308097

Spatiotemporal correlation of optical coherence tomography in-vivo images of rabbit airway for the diagnosis of edema

NASA Astrophysics Data System (ADS)

Kang, DongYel; Wang, Alex; Volgger, Veronika; Chen, Zhongping; Wong, Brian J. F.

2015-07-01

Detection of an early stage of subglottic edema is vital for airway management and prevention of stenosis, a life-threatening condition in critically ill neonates. As an observer for the task of diagnosing edema in vivo, we investigated spatiotemporal correlation (STC) of full-range optical coherence tomography (OCT) images acquired in the rabbit airway with experimentally simulated edema. Operating the STC observer on OCT images generates STC coefficients as test statistics for the statistical decision task. Resulting from this, the receiver operating characteristic (ROC) curves for the diagnosis of airway edema with full-range OCT in-vivo images were extracted and areas under ROC curves were calculated. These statistically quantified results demonstrated the potential clinical feasibility of the STC method as a means to identify early airway edema.

P- and S-wave Receiver Function Imaging with Scattering Kernels

NASA Astrophysics Data System (ADS)

Hansen, S. M.; Schmandt, B.

2017-12-01

Full waveform inversion provides a flexible approach to the seismic parameter estimation problem and can account for the full physics of wave propagation using numeric simulations. However, this approach requires significant computational resources due to the demanding nature of solving the forward and adjoint problems. This issue is particularly acute for temporary passive-source seismic experiments (e.g. PASSCAL) that have traditionally relied on teleseismic earthquakes as sources resulting in a global scale forward problem. Various approximation strategies have been proposed to reduce the computational burden such as hybrid methods that embed a heterogeneous regional scale model in a 1D global model. In this study, we focus specifically on the problem of scattered wave imaging (migration) using both P- and S-wave receiver function data. The proposed method relies on body-wave scattering kernels that are derived from the adjoint data sensitivity kernels which are typically used for full waveform inversion. The forward problem is approximated using ray theory yielding a computationally efficient imaging algorithm that can resolve dipping and discontinuous velocity interfaces in 3D. From the imaging perspective, this approach is closely related to elastic reverse time migration. An energy stable finite-difference method is used to simulate elastic wave propagation in a 2D hypothetical subduction zone model. The resulting synthetic P- and S-wave receiver function datasets are used to validate the imaging method. The kernel images are compared with those generated by the Generalized Radon Transform (GRT) and Common Conversion Point stacking (CCP) methods. These results demonstrate the potential of the kernel imaging approach to constrain lithospheric structure in complex geologic environments with sufficiently dense recordings of teleseismic data. This is demonstrated using a receiver function dataset from the Central California Seismic Experiment which shows several dipping interfaces related to the tectonic assembly of this region. Figure 1. Scattering kernel examples for three receiver function phases. A) direct P-to-s (Ps), B) direct S-to-p and C) free-surface PP-to-s (PPs).

Subsurface polarimetric migration imaging for full polarimetric ground-penetrating radar

NASA Astrophysics Data System (ADS)

Feng, Xuan; Yu, Yue; Liu, Cai; Fehler, Michael

2015-08-01

Polarization is a property of electromagnetic wave that generally refers to the locus of the electric field vector, which can be used to characterize surface properties by polarimetric radar. However, its use has been less common in the ground-penetrating radar (GPR) community. Full polarimetric GPR data include scattering matrices, by which the polarization properties can be extracted, at each survey point. Different components of the measured scattering matrix are sensitive to different types of subsurface objects, which offers a potential improvement in the detection ability of GPR. This paper develops a polarimetric migration imaging method. By merging the Pauli polarimetric decomposition technique with the Krichhoff migration equation, we develop a polarimetric migration algorithm, which can extract three migrated coefficients that are sensitive to different types of objects. Then fusing the three migrated coefficients, we can obtain subsurface colour-coded reconstructed object images, which can be employed to interpret both the geometrical information and the scattering mechanism of the subsurface objects. A 3-D full polarimetric GPR data set was acquired in a laboratory experiment and was used to test the method. In the laboratory experiment, four objects-a scatterer, a ball, a plate and a dihedral target-were buried in homogeneous dry sand under a flat ground surface. By merging the reconstructed image with polarization properties, we enhanced the subsurface image and improved the classification ability of GPR.

A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations.

PubMed

Huang, Ming; Dissanayake, Thakshila; Kuechler, Erich; Radak, Brian K; Lee, Tai-Sung; Giese, Timothy J; York, Darrin M

2017-09-12

The computational efficiency of approximate quantum mechanical methods allows their use for the construction of multidimensional reaction free energy profiles. It has recently been demonstrated that quantum models based on the neglect of diatomic differential overlap (NNDO) approximation have difficulty modeling deoxyribose and ribose sugar ring puckers and thus limit their predictive value in the study of RNA and DNA systems. A method has been introduced in our previous work to improve the description of the sugar puckering conformational landscape that uses a multidimensional B-spline correction map (BMAP correction) for systems involving intrinsically coupled torsion angles. This method greatly improved the adiabatic potential energy surface profiles of DNA and RNA sugar rings relative to high-level ab initio methods even for highly problematic NDDO-based models. In the present work, a BMAP correction is developed, implemented, and tested in molecular dynamics simulations using the AM1/d-PhoT semiempirical Hamiltonian for biological phosphoryl transfer reactions. Results are presented for gas-phase adiabatic potential energy surfaces of RNA transesterification model reactions and condensed-phase QM/MM free energy surfaces for nonenzymatic and RNase A-catalyzed transesterification reactions. The results show that the BMAP correction is stable, efficient, and leads to improvement in both the potential energy and free energy profiles for the reactions studied, as compared with ab initio and experimental reference data. Exploration of the effect of the size of the quantum mechanical region indicates the best agreement with experimental reaction barriers occurs when the full CpA dinucleotide substrate is treated quantum mechanically with the sugar pucker correction.

Electronic, thermoelectric and transport properties of cesium cadmium trifluoride: A DFT study

NASA Astrophysics Data System (ADS)

Abraham, Jisha Annie; Pagare, G.; Sanyal, Sankar P.

2018-04-01

The full potential linearized augmented plane wave method based on density functional theory is employed to investigate the electronic structure of CsCdF3. The electronic properties of this compound have been studied from the band structure plot and density of states. The presence of indirect energy gap reveals its insulating nature. Using constant relaxation time, the electrical conductivity, electronic thermal conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory. We have also studied the temperature dependence of thermoelectric properties of this compound.

Structural design methodologies for ceramic-based material systems

NASA Technical Reports Server (NTRS)

Duffy, Stephen F.; Chulya, Abhisak; Gyekenyesi, John P.

1991-01-01

One of the primary pacing items for realizing the full potential of ceramic-based structural components is the development of new design methods and protocols. The focus here is on low temperature, fast-fracture analysis of monolithic, whisker-toughened, laminated, and woven ceramic composites. A number of design models and criteria are highlighted. Public domain computer algorithms, which aid engineers in predicting the fast-fracture reliability of structural components, are mentioned. Emphasis is not placed on evaluating the models, but instead is focused on the issues relevant to the current state of the art.

Towards an exact relativistic theory of Earth's geoid undulation

NASA Astrophysics Data System (ADS)

Kopeikin, Sergei M.; Mazurova, Elena M.; Karpik, Alexander P.

2015-08-01

The present paper extends the Newtonian concept of the geoid in classic geodesy towards the realm of general relativity by utilizing the covariant geometric methods of the perturbation theory of curved manifolds. It yields a covariant definition of the anomalous (disturbing) gravity potential and formulates differential equation for it in the form of a covariant Laplace equation. The paper also derives the Bruns equation for calculation of geoid's height with full account for relativistic effects beyond the Newtonian approximation. A brief discussion of the relativistic Bruns formula is provided.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zuo, Zhiqi

The Full Potential Linear Augmented Plane Wave (FPLAPW or FLAPW) method is used for a spin-polarized band calculation for ordered Fe 3Pt. As major purpose, the momentum distributions of the spin-polarized electrons are calculated and compared with results from a magnetic Compton scattering measurement. To get related information, the electronic behavior is also analyzed by examining the partial densities of states and the spatial electron distributions; the role of alloying effects is then explored by studying the electrons in some related alloys: Fe 3Ni, Fe 3Pd, Ni 3Pt and Co 3Pt.

Analytical technologies for influenza virus-like particle candidate vaccines: challenges and emerging approaches

PubMed Central

2013-01-01

Influenza virus-like particle vaccines are one of the most promising ways to respond to the threat of future influenza pandemics. VLPs are composed of viral antigens but lack nucleic acids making them non-infectious which limit the risk of recombination with wild-type strains. By taking advantage of the advancements in cell culture technologies, the process from strain identification to manufacturing has the potential to be completed rapidly and easily at large scales. After closely reviewing the current research done on influenza VLPs, it is evident that the development of quantification methods has been consistently overlooked. VLP quantification at all stages of the production process has been left to rely on current influenza quantification methods (i.e. Hemagglutination assay (HA), Single Radial Immunodiffusion assay (SRID), NA enzymatic activity assays, Western blot, Electron Microscopy). These are analytical methods developed decades ago for influenza virions and final bulk influenza vaccines. Although these methods are time-consuming and cumbersome they have been sufficient for the characterization of final purified material. Nevertheless, these analytical methods are impractical for in-line process monitoring because VLP concentration in crude samples generally falls out of the range of detection for these methods. This consequently impedes the development of robust influenza-VLP production and purification processes. Thus, development of functional process analytical techniques, applicable at every stage during production, that are compatible with different production platforms is in great need to assess, optimize and exploit the full potential of novel manufacturing platforms. PMID:23642219

Impact of rhizobial inoculation and reduced N supply on biomass production and biological N2 fixation in common bean grown hydroponically.

PubMed

Kontopoulou, Charis-Konstantina; Liasis, Epifanios; Iannetta, Pietro Pm; Tampakaki, Anastasia; Savvas, Dimitrios

2017-10-01

Testing rhizobial inoculation of common bean (Phaseolus vulgaris L.) in hydroponics enables accurate quantification of biological N 2 fixation (BNF) and provides information about the potential of reducing inorganic N fertilizer use. In view of this background, common bean grown on pumice was inoculated with Rhizobium tropici CIAT899 (Rt) and supplied with either full-N (total nitrogen 11.2 mmol L -1 ), 1/3 of full-N or N-free nutrient solution (NS). BNF was quantified at the early pod-filling stage using the 15 N natural abundance method. Full-N supply to Rt-inoculated plants resulted in markedly smaller nodules than less- or zero-N supply, and no BNF. Rt inoculation of full-N-treated plants did not increase biomass and pod yield compared with non-inoculation. Restriction (1/3 of full-N) or omission of inorganic N resulted in successful nodulation and BNF (54.3 and 49.2 kg N ha -1 , corresponding to 58 and 100% of total plant N content respectively) but suppressed dry shoot biomass from 191.7 (full-N, +Rt) to 107.4 and 43.2 g per plant respectively. Nutrient cation uptake was reduced when inorganic N supply was less or omitted. Rt inoculation of hydroponic bean provides no advantage when full-N NS is supplied, while 1/3 of full-N or N-free NS suppresses plant biomass and yield, partly because the restricted NO 3 - supply impairs cation uptake. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Storage, transmission and distribution of hydrogen

NASA Technical Reports Server (NTRS)

Kelley, J. H.; Hagler, R., Jr.

1979-01-01

Current practices and future requirements for the storage, transmission and distribution of hydrogen are reviewed in order to identify inadequacies to be corrected before hydrogen can achieve its full potential as a substitute for fossil fuels. Consideration is given to the storage of hydrogen in underground solution-mined salt caverns, portable high-pressure containers and dewars, pressure vessels and aquifers and as metal hydrides, hydrogen transmission in evacuated double-walled insulated containers and by pipeline, and distribution by truck and internal distribution networks. Areas for the improvement of these techniques are indicated, and these technological deficiencies, including materials development, low-cost storage and transmission methods, low-cost, long-life metal hydrides and novel methods for hydrogen storage, are presented as challenges for research and development.

Calculated defect levels in GaN and AlN and their pressure coefficients

NASA Astrophysics Data System (ADS)

Gorczyca, I.; Svane, A.; Christensen, N. E.

1997-03-01

Using the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we perform self-consistent calculations of the electronic structure of native defects and other impurities in cubic GaN and AlN. Vacancies, antisites and interstitials and some of the most common dopants such as Zn, Mg, Cd, C and Ge are investigated in different charge states. To examine the lattice relaxation effects the super-cell approach in connection with the full-potential linear muffin-tin-orbital method is applied to the aluminum vacancy and the nitrogen antisite in AlN. The influence of hydrostatic pressure on the energy positions of some defect states is also studied.

Complementary DNA libraries: an overview.

PubMed

Ying, Shao-Yao

2004-07-01

The generation of complete and full-length cDNA libraries for potential functional assays of specific gene sequences is essential for most molecules in biotechnology and biomedical research. The field of cDNA library generation has changed rapidly in the past 10 yr. This review presents an overview of the method available for the basic information of generating cDNA libraries, including the definition of the cDNA library, different kinds of cDNA libraries, difference between methods for cDNA library generation using conventional approaches and a novel strategy, and the quality of cDNA libraries. It is anticipated that the high-quality cDNA libraries so generated would facilitate studies involving genechips and the microarray, differential display, subtractive hybridization, gene cloning, and peptide library generation.

Into the decomposed body-forensic digital autopsy using multislice-computed tomography.

PubMed

Thali, M J; Yen, K; Schweitzer, W; Vock, P; Ozdoba, C; Dirnhofer, R

2003-07-08

It is impossible to obtain a representative anatomical documentation of an entire body using classical X-ray methods, they subsume three-dimensional bodies into a two-dimensional level. We used the novel multislice-computed tomography (MSCT) technique in order to evaluate a case of homicide with putrefaction of the corpse before performing a classical forensic autopsy. This non-invasive method showed gaseous distension of the decomposing organs and tissues in detail as well as a complex fracture of the calvarium. MSCT also proved useful in screening for foreign matter in decomposing bodies, and full-body scanning took only a few minutes. In conclusion, we believe postmortem MSCT imaging is an excellent vizualisation tool with great potential for forensic documentation and evaluation of decomposed bodies.

Damage Detection in Rotorcraft Composite Structures Using Thermography and Laser-Based Ultrasound

NASA Technical Reports Server (NTRS)

Anastasi, Robert F.; Zalameda, Joseph N.; Madaras, Eric I.

2004-01-01

New rotorcraft structural composite designs incorporate lower structural weight, reduced manufacturing complexity, and improved threat protection. These new structural concepts require nondestructive evaluation inspection technologies that can potentially be field-portable and able to inspect complex geometries for damage or structural defects. Two candidate technologies were considered: Thermography and Laser-Based Ultrasound (Laser UT). Thermography and Laser UT have the advantage of being non-contact inspection methods, with Thermography being a full-field imaging method and Laser UT a point scanning technique. These techniques were used to inspect composite samples that contained both embedded flaws and impact damage of various size and shape. Results showed that the inspection techniques were able to detect both embedded and impact damage with varying degrees of success.

Electronic structure and properties of lanthanum

NASA Astrophysics Data System (ADS)

Nixon, Lane; Papaconstantopoulos, Dimitrios

2008-03-01

The total energy and electronic structure of lanthanum have been calculated in the bcc, fcc, hcp and dhcp structures for pressures up to 50 GPa. The full potential linearized-augmented-planewave method was used with both the local-density and general-gradient approximations. The correct phase ordering has been found, with lattice parameters and bulk moduli in good agreement with experimental data. The GGA method shows excellent agreement overall while the LDA results show larger discrepancies. The calculated strain energies for the fcc and bcc structures demonstrate the respective stable and unstable configurations at ambient conditions. The calculated superconductivity properties under pressure for the fcc structure are also found to agree well with measurements. Both LDA and GGA, with minor differences, reproduce well the experimental results for Tc.

What can economics add to health technology assessment? Please not just another cost-effectiveness analysis!

PubMed

Bridges, John Fp

2006-02-01

Evidence based medicine is not only important for clinical practice, but national governments have embraced it through health technology assessment (HTA). HTA combines data from randomized controlled trials (RCT) and observational studies with an economic component (among other issues). HTA, however, is not taking full advantage of economics. This paper presents five areas in which economics may improve not only HTA, but the RCT methods that underpin it. HTA needs to live up to its original agenda of being a interdisciplinary field and draw methods not just from biostatistics, but from a range of discipline, including economics. By focusing only on cost effectiveness analysis (CEA), however, we go nowhere close to fulfilling this potential.