Dynamic stereochemistry of erigeroside by measurement of 1H- 1H and 13C- 1H coupling constants
NASA Astrophysics Data System (ADS)
Tafazzoli, Mohsen; Ghiasi, Mina; Moridi, Mahdi
2008-07-01
Erigeroside was extracted from Satureja khuzistanica Jamzad (Marzeh Khuzistani in Persian, family of lamiaceae), and 1H, 13C, 13C{ 1H}, 1H- 1H COSY, HMQC and J-HMBC were obtained to identify this compound and determine a complete set of J-coupling constants ( 1JC-H, 2JC-H, 3JC-H and 3JH-H) values within the exocyclic hydroxymethyl group (CH 2OH) and anomeric center. In parallel, density functional theory (DFT) using B3LYP functional and split-valance 6-311++G** basis set has been used to optimized the structures and conformers of erigeroside. In all calculations solvent effects were considered using a polarized continuum (overlapping spheres) model (PCM). The dependencies of 1J, 2J and 3J involving 1H and 13C on the C 5'-C 6' ( ω), C 6'-O 6' ( θ) and C 1'-O 1' ( φ) torsion angles in erigeroside were computed using DFT method. Complete hyper surfaces for 1JC1',H1', 2JC5',H6'R, 2JC5',H6'S, 2JC6',H5', 3JC4',H6'R, 3JC4',H6'S and 2JH6'R-H5'S as well as 3JH5',H6'R were obtained and used to derive Karplus equations to correlate these couplings to ω, θ and φ. These calculated J-couplings are in agreement with experimental values. These results confirm the reliability of DFT calculated coupling constants in aqueous solution.
Eshuis, Nan; Aspers, Ruud L E G; van Weerdenburg, Bram J A; Feiters, Martin C; Rutjes, Floris P J T; Wijmenga, Sybren S; Tessari, Marco
2016-04-01
SABRE (Signal Amplification By Reversible Exchange) nuclear spin hyperpolarization method can provide strongly enhanced NMR signals as a result of the reversible association of small molecules with para-hydrogen (p-H2) at an iridium metal complex. The conversion of p-H2 singlet order to enhanced substrate proton magnetization within such complex is driven by the scalar coupling interactions between the p-H2 derived hydrides and substrate nuclear spins. In the present study these long-range homonuclear couplings are experimentally determined for several SABRE substrates using an NMR pulse sequence for coherent hyperpolarization transfer at high magnetic field. Pyridine and pyrazine derivatives appear to have a similar ∼1.2Hz (4)J coupling to p-H2 derived hydrides for their ortho protons, and a much lower (5)J coupling for their meta protons. Interestingly, the (4)J hydride-substrate coupling for five-membered N-heterocyclic substrates is well below 1Hz. PMID:26859865
NASA Astrophysics Data System (ADS)
Eshuis, Nan; Aspers, Ruud L. E. G.; van Weerdenburg, Bram J. A.; Feiters, Martin C.; Rutjes, Floris P. J. T.; Wijmenga, Sybren S.; Tessari, Marco
2016-04-01
SABRE (Signal Amplification By Reversible Exchange) nuclear spin hyperpolarization method can provide strongly enhanced NMR signals as a result of the reversible association of small molecules with para-hydrogen (p-H2) at an iridium metal complex. The conversion of p-H2 singlet order to enhanced substrate proton magnetization within such complex is driven by the scalar coupling interactions between the p-H2 derived hydrides and substrate nuclear spins. In the present study these long-range homonuclear couplings are experimentally determined for several SABRE substrates using an NMR pulse sequence for coherent hyperpolarization transfer at high magnetic field. Pyridine and pyrazine derivatives appear to have a similar ∼1.2 Hz 4J coupling to p-H2 derived hydrides for their ortho protons, and a much lower 5J coupling for their meta protons. Interestingly, the 4J hydride-substrate coupling for five-membered N-heterocyclic substrates is well below 1 Hz.
NASA Astrophysics Data System (ADS)
Yu, Bingwu; van Ingen, Hugo; Freedberg, Darón I.
2013-03-01
Strong 1H-1H coupling can significantly reduce the accuracy of 1JCH measured from frequency differences in coupled HSQC spectra. Although accurate 1JCH values can be extracted from spectral simulation, it would be more convenient if the same accurate 1JCH values can be obtained experimentally. Furthermore, simulations reach their limit for residual dipolar coupling (RDC) measurement, as many significant, but immeasurable RDCs are introduced into the spin system when a molecule is weakly aligned, thus it is impossible to have a model spin system that truly represents the real spin system. Here we report a new J modulated method, constant-time INEPT CT-HSQC (CTi-CT-HSQC), to accurately measure one-bond scalar coupling constant and RDCs without strong coupling interference. In this method, changing the spacing between the two 180° pulses during a constant time INEPT period selectively modulates heteronuclear coupling in quantitative J fashion. Since the INEPT delays for measuring one-bond carbon-proton spectra are short compared to 3JHH, evolution due to (strong) 1H-1H coupling is marginal. The resulting curve shape is practically independent of 1H-1H coupling and only correlated to the heteronuclear coupling evolution. Consequently, an accurate 1JCH can be measured even in the presence of strong coupling. We tested this method on N-acetyl-glucosamine and mannose whose apparent isotropic 1JCH values are significantly affected by strong coupling with other methods. Agreement to within 0.5 Hz or better is found between 1JCH measured by this method and previously published simulation data. We further examined the strong coupling effects on RDC measurements and observed an error up to 100% for one bond RDCs using coupled HSQC in carbohydrates. We demonstrate that RDCs can be obtained with higher accuracy by CTi-CT-HSQC, which compensates the limitation of simulation method.
Barfield, Michael
2007-08-01
A study is presented of the structural dependencies for scalar, interproton J-coupling across two bonds in a series of substituted methanes. The coupled perturbed, density functional theory method with a B3PW91 functional and aug-cc-pVTZ-J basis sets is used to examine coupling between geminal protons (2)J(H,H') in methane and a series of substituted compounds CH(3)X (X = CH3, CH(2)CH(3), CH=CH2, CH=O, and NH2) as functions of the dihedral angle phi measured about the C1-X2 bonds. All four contributions are obtained but all conformational effects are dominated by the Fermi contact term. Simple linear combination of atomic orbitals (LCAO)-molecular orbital (MO) sum-over-states methods are used to examine the relationships of the coupling constants with dihedral angles as well as internal H-C-H and H-C1-X2 angles. This study explores some novel aspects of geminal H-H coupling including an analysis of the asymmetry in the conformational dependencies arising from non-next-nearest neighbor interactions. For each of the substituted methanes, explicit trigonometric/exponential expressions are given and these accurately reproduce the (2)J(H,H') structural dependencies with standard deviations usually less than 0.03 Hz. The molecular structures for representative bicyclic molecules were fully optimized, and DFT results for (2)J(H,H') reproduce all the trends in the experimental data. A discussion is given on the applicability of the equations for H--H coupling in the substituted methanes to coupling in the bicyclic molecules. PMID:17559165
Zhang, Rongchun; Ramamoorthy, Ayyalusamy
2015-05-28
Dynamics plays important roles in determining the physical, chemical, and functional properties of a variety of chemical and biological materials. However, a material (such as a polymer) generally has mobile and rigid regions in order to have high strength and toughness at the same time. Therefore, it is difficult to measure the role of mobile phase without being affected by the rigid components. Herein, we propose a highly sensitive solid-state NMR approach that utilizes a dipolar-coupling based filter (composed of 12 equally spaced 90° RF pulses) to selectively measure the correlation of (1)H chemical shifts from the mobile regions of a material. It is interesting to find that the rotor-synchronized dipolar filter strength decreases with increasing inter-pulse delay between the 90° pulses, whereas the dipolar filter strength increases with increasing inter-pulse delay under static conditions. In this study, we also demonstrate the unique advantages of proton-detection under ultrafast magic-angle-spinning conditions to enhance the spectral resolution and sensitivity for studies on small molecules as well as multi-phase polymers. Our results further demonstrate the use of finite-pulse radio-frequency driven recoupling pulse sequence to efficiently recouple weak proton-proton dipolar couplings in the dynamic regions of a molecule and to facilitate the fast acquisition of (1)H/(1)H correlation spectrum compared to the traditional 2D NOESY (Nuclear Overhauser effect spectroscopy) experiment. We believe that the proposed approach is beneficial to study mobile components in multi-phase systems, such as block copolymers, polymer blends, nanocomposites, heterogeneous amyloid mixture of oligomers and fibers, and other materials. PMID:26026440
QCD coupling constants and VDM
Erkol, G.; Ozpineci, A.; Zamiralov, V. S.
2012-10-23
QCD sum rules for coupling constants of vector mesons with baryons are constructed. The corresponding QCD sum rules for electric charges and magnetic moments are also derived and with the use of vector-meson-dominance model related to the coupling constants. The VDM role as the criterium of reciprocal validity of the sum rules is considered.
Aluas, Mihaela; Tripon, Carmen; Griffin, John M.; Filip, Xenia; Ladizhansky, Vladimir; Griffin, Robert G.; Brown, Steven P.; Filip, Claudiu
2009-01-01
A protocol is presented for correcting the effect of non-specific cross polarization in CHHC solid-state MAS NMR experiments, thus allowing the recovery of the 1H-1H magnetization exchange functions from the mixing-time dependent buildup of experimental CHHC peak intensity. The presented protocol also incorporates a scaling procedure to take into account the effect of multiplicity of a CH2 or CH3 moiety. Experimental CHHC buildup curves are presented for L-Tyrosine.HCl samples where either all or only one in ten molecules are U-13C labeled. Good agreement between experiment and 11-spin SPINEVOLUTION simulation (including only isotropic 1H chemical shifts) is demonstrated for the initial buildup (tmix < 100 μs) of CHHC peak intensity corresponding to an intramolecular close (2.5 Å) H-H proximity. Differences in the initial CHHC buildup are observed between the 1 in 10 dilute and 100 % samples for cases where there is a close intermolecular H-H proximity in addition to a close intramolecular H-H proximity. For the dilute sample, CHHC cross peak intensities tended to significantly lower values for long mixing times (500 μs) as compared to the 100 % sample. This difference is explained as being due to the dependence of the limiting total magnetization on the ratio Nobs/Ntot between the number of protons that are directly attached to a 13C nucleus and hence contribute significantly to the observed 13C CHHC NMR signal, and the total number of 1H spins into the system. 1H-1H magnetization exchange curves extracted from CHHC spectra for the 100 % L-Tyrosine.HCl sample exhibit a clear sensitivity to the root sum squared dipolar coupling, with fast build-up being observed for the shortest intramolecular distances (2.5 Å) and slower, yet observable build-up for the longer intermolecular distances (up to 5 Å). PMID:19467890
NASA Astrophysics Data System (ADS)
Psarski, Maciej; Marczak, Jacek; Celichowski, Grzegorz; Sobieraj, Grzegorz B.; Gumowski, Konrad; Zhou, Feng; Liu, Weimin
2012-10-01
Nature inspires the design of synthetic materials with superhydrophobic properties, which can be used for applications ranging from self-cleaning surfaces to microfluidic devices. Their water repellent properties are due to hierarchical (micrometer- and nanometre-scale) surface morphological structures, either made of hydrophobic substances or hydrophobized by appropriate surface treatment. In this work, the efficiency of two surface treatment procedures, with a hydrophobic fluoropolymer, synthesized and deposited from 1H,1H,2H,2H-perfluorooctyltrichlorosilane (PFOTS) is investigated. The procedures involved reactions from the gas and liquid phases of the PFOTS/hexane solutions. The hierarchical structure is created in an epoxy nanocomposite surface, by filling the resin with alumina nanoparticles and micron-sized glass beads and subsequent sandblasting with corundum microparticles. The chemical structure of the deposited fluoropolymer was examined using XPS spectroscopy. The topography of the modified surfaces was characterized using scanning electron microscopy (SEM), and atomic force microscopy (AFM). The hydrophobic properties of the modified surfaces were investigated by water contact and sliding angles measurements. The surfaces exhibited water contact angles of above 150° for both modification procedures, however only the gas phase modification provided the non-sticking behaviour of water droplets (sliding angle of 3°). The discrepancy is attributed to extra surface roughness provided by the latter procedure.
Pandey, Manoj Kumar; Nishiyama, Yusuke
2015-09-01
To obtain piercing insights into inter and intramolecular H-bonding, and π-electron interactions measurement of (1)H chemical shift anisotropy (CSA) tensors is gradually becoming an obvious choice. While the magnitude of CSA tensors provides unique information about the local electronic environment surrounding the nucleus, the relative orientation between these tensors can offer further insights into the spatial arrangement of interacting nuclei in their respective three-dimensional (3D) space. In this regard, we present a 3D anisotropic/anisotropic/isotropic proton chemical shift (CSA/CSA/CS) correlation experiment mediated through (1)H/(1)H radio frequency-driven recoupling (RFDR) which enhances spin diffusion through recoupled (1)H-(1)H dipolar couplings under ultrafast magic angle spinning (MAS) frequency (70kHz). Relative orientation between two interacting 1H CSA tensors is obtained by fitting two-interacting (1)H CSA tensors by fitting two-dimensional (2D) (1)H/(1)H CSA/CSA spectral slices through extensive numerical simulations. To recouple (1)H CSAs in the indirect frequency dimensions of a 3D experiment we have employed γ-encoded radio frequency (RF) pulse sequence based on R-symmetry (R188(7)) with a series of phase-alternated 2700(°)-90180(°) composite-180° pulses on citric acid sample. Due to robustness of applied (1)H CSA recoupling sequence towards the presence of RF field inhomogeneity, we have successfully achieved an excellent (1)H/(1)H CSA/CSA cross-correlation efficiency between H-bonded sites of citric acid. PMID:26065628
NASA Astrophysics Data System (ADS)
Ruessink, B. H.; De Kanter, F. J. J.; MaClean, C.
Zero-quantum NMR, selectively detected by 2D NMR, is applied to observe small 1H- 1H dipolar couplings in a polar liquid partially oriented by a strong electric field. The normal (single-quantum) 1H spectrum is severely broadened, which prevents the observation of small couplings. The results from the zero-quantum proton spectrum are used to calculate the 2H and 14N quadrupole coupling constants of 2-deutero-2-propenenitrile from the 2H and 14N NMR spectra.
Zhang, Rongchun; Ramamoorthy, Ayyalusamy
2015-07-21
Remarkable developments in ultrafast magic angle spinning (MAS) solid-state NMR spectroscopy enabled proton-based high-resolution multidimensional experiments on solids. To fully utilize the benefits rendered by proton-based ultrafast MAS experiments, assignment of (1)H resonances becomes absolutely necessary. Herein, we propose an approach to identify different proton peaks by using dipolar-coupled heteronuclei such as (13)C or (15)N. In this method, after the initial preparation of proton magnetization and cross-polarization to (13)C nuclei, transverse magnetization of desired (13)C nuclei is selectively prepared by using DANTE (Delays Alternating with Nutations for Tailored Excitation) sequence and then, it is transferred to bonded protons with a short-contact-time cross polarization. Our experimental results demonstrate that protons bonded to specific (13)C atoms can be identified and overlapping proton peaks can also be assigned. In contrast to the regular 2D HETCOR experiment, only a few 1D experiments are required for the complete assignment of peaks in the proton spectrum. Furthermore, the finite-pulse radio frequency driven recoupling sequence could be incorporated right after the selection of specific proton signals to monitor the intensity buildup for other proton signals. This enables the extraction of (1)H-(1)H distances between different pairs of protons. Therefore, we believe that the proposed method will greatly aid in fast assignment of peaks in proton spectra and will be useful in the development of proton-based multi-dimensional solid-state NMR experiments to study atomic-level resolution structure and dynamics of solids. PMID:26203019
NASA Astrophysics Data System (ADS)
Zhang, Rongchun; Ramamoorthy, Ayyalusamy
2015-07-01
Remarkable developments in ultrafast magic angle spinning (MAS) solid-state NMR spectroscopy enabled proton-based high-resolution multidimensional experiments on solids. To fully utilize the benefits rendered by proton-based ultrafast MAS experiments, assignment of 1H resonances becomes absolutely necessary. Herein, we propose an approach to identify different proton peaks by using dipolar-coupled heteronuclei such as 13C or 15N. In this method, after the initial preparation of proton magnetization and cross-polarization to 13C nuclei, transverse magnetization of desired 13C nuclei is selectively prepared by using DANTE (Delays Alternating with Nutations for Tailored Excitation) sequence and then, it is transferred to bonded protons with a short-contact-time cross polarization. Our experimental results demonstrate that protons bonded to specific 13C atoms can be identified and overlapping proton peaks can also be assigned. In contrast to the regular 2D HETCOR experiment, only a few 1D experiments are required for the complete assignment of peaks in the proton spectrum. Furthermore, the finite-pulse radio frequency driven recoupling sequence could be incorporated right after the selection of specific proton signals to monitor the intensity buildup for other proton signals. This enables the extraction of 1H-1H distances between different pairs of protons. Therefore, we believe that the proposed method will greatly aid in fast assignment of peaks in proton spectra and will be useful in the development of proton-based multi-dimensional solid-state NMR experiments to study atomic-level resolution structure and dynamics of solids.
A General Method for Extracting Individual Coupling Constants from Crowded (1)H NMR Spectra.
Sinnaeve, Davy; Foroozandeh, Mohammadali; Nilsson, Mathias; Morris, Gareth A
2016-01-18
Couplings between protons, whether scalar or dipolar, provide a wealth of structural information. Unfortunately, the high number of (1)H-(1)H couplings gives rise to complex multiplets and severe overlap in crowded spectra, greatly complicating their measurement. Many different methods exist for disentangling couplings, but none approaches optimum resolution. Here, we present a general new 2D J-resolved method, PSYCHEDELIC, in which all homonuclear couplings are suppressed in F2, and only the couplings to chosen spins appear, as simple doublets, in F1. This approaches the theoretical limit for resolving (1)H-(1)H couplings, with close to natural linewidths and with only chemical shifts in F2. With the same high sensitivity and spectral purity as the parent PSYCHE pure shift experiment, PSYCHEDELIC offers a robust method for chemists seeking to exploit couplings for structural, conformational, or stereochemical analyses. PMID:26636773
RNA structure and scalar coupling constants
Tinoco, I. Jr.; Cai, Z.; Hines, J.V.; Landry, S.M.; SantaLucia, J. Jr.; Shen, L.X.; Varani, G.
1994-12-01
Signs and magnitudes of scalar coupling constants-spin-spin splittings-comprise a very large amount of data that can be used to establish the conformations of RNA molecules. Proton-proton and proton-phosphorus splittings have been used the most, but the availability of {sup 13}C-and {sup 15}N-labeled molecules allow many more coupling constants to be used for determining conformation. We will systematically consider the torsion angles that characterize a nucleotide unit and the coupling constants that depend on the values of these torsion angles. Karplus-type equations have been established relating many three-bond coupling constants to torsion angles. However, one- and two-bond coupling constants can also depend on conformation. Serianni and coworkers measured carbon-proton coupling constants in ribonucleosides and have calculated their values as a function of conformation. The signs of two-bond coupling can be very useful because it is easier to measure a sign than an accurate magnitude.
Environmental dependence of masses and coupling constants
Olive, Keith A.; Pospelov, Maxim
2008-02-15
We construct a class of scalar field models coupled to matter that lead to the dependence of masses and coupling constants on the ambient matter density. Such models predict a deviation of couplings measured on the Earth from values determined in low-density astrophysical environments, but do not necessarily require the evolution of coupling constants with the redshift in the recent cosmological past. Additional laboratory and astrophysical tests of {delta}{alpha} and {delta}(m{sub p}/m{sub e}) as functions of the ambient matter density are warranted.
Li, Shenhui; Trébosc, Julien; Lafon, Olivier; Zhou, Lei; Shen, Ming; Pourpoint, Frédérique; Amoureux, Jean-Paul; Deng, Feng
2015-02-01
The assignment of NMR signals in paramagnetic solids is often challenging since: (i) the large paramagnetic shifts often mask the diamagnetic shifts specific to the local chemical environment, and (ii) the hyperfine interactions with unpaired electrons broaden the NMR spectra and decrease the coherence lifetime, thus reducing the efficiency of usual homo- and hetero-nuclear NMR correlation experiments. Here we show that the assignment of (1)H and (13)C signals in isotopically unmodified paramagnetic compounds with moderate hyperfine interactions can be facilitated by the use of two two-dimensional (2D) experiments: (i) (1)H-(13)C correlations with (1)H detection and (ii) (1)H-(1)H double-quantum↔single-quantum correlations. These methods are experimentally demonstrated on isotopically unmodified copper (II) complex of l-alanine at high magnetic field (18.8 T) and ultra-fast Magic Angle Spinning (MAS) frequency of 62.5 kHz. Compared to (13)C detection, we show that (1)H detection leads to a 3-fold enhancement in sensitivity for (1)H-(13)C 2D correlation experiments. By combining (1)H-(13)C and (1)H-(1)H 2D correlation experiments with the analysis of (13)C longitudinal relaxation times, we have been able to assign the (1)H and (13)C signals of each l-alanine ligand. PMID:25557861
Do Wormholes Fix the Coupling Constants?
NASA Astrophysics Data System (ADS)
Goradia, Shantilal
2004-05-01
If Newtonian gravitation is modified to use surface-to-surface separation between particles, it can have the strength of nuclear force between nucleons. This may be justified by possible existence of quantum wormholes in particles. All gravitational interactions would be between coupled wormholes, emitting 1/r graviton flux from their exit mouths as a function of the particle size, allowing the point-like treatment above. When the wormhole exit mouths are 1 Planck length apart, the resultant force is the known strong force coupling constant with an order of magnitude of 40 compared to the normal gravitational strength for nucleons. In addition to being mathematically simple, the above finding is consistent with observations of other coupling constants, Feynman's speculation of "transfusion" of two particles into spin 2 gravitons (published in 1962), Hawking radiation, big-bang theory abundance of quantum wormholes, wormhole theory fine-tuned by Kip S. Thorne and Matt Visser, and recent microscopic gravity measurements. It potentially leads to the holographic principle being promoted by Dr. G. t' Hooft, by naturally pointing out that the mass of the particles is proportional to their diameter squared.
Relativistic Force Field: Parametrization of (13)C-(1)H Nuclear Spin-Spin Coupling Constants.
Kutateladze, Andrei G; Mukhina, Olga A
2015-11-01
Previously, we reported a reliable DU8 method for natural bond orbital (NBO)-aided parametric scaling of Fermi contacts to achieve fast and accurate prediction of proton-proton spin-spin coupling constants (SSCC) in (1)H NMR. As sophisticated NMR experiments for precise measurements of carbon-proton SSCCs are becoming more user-friendly and broadly utilized by the organic chemistry community to guide and inform the process of structure determination of complex organic compounds, we have now developed a fast and accurate method for computing (13)C-(1)H SSCCs. Fermi contacts computed with the DU8 basis set are scaled using selected NBO parameters in conjunction with empirical scaling coefficients. The method is optimized for inexpensive B3LYP/6-31G(d) geometries. The parametric scaling is based on a carefully selected training set of 274 ((3)J), 193 ((2)J), and 143 ((1)J) experimental (13)C-(1)H spin-spin coupling constants reported in the literature. The DU8 basis set, optimized for computing Fermi contacts, which by design had evolved from optimization of a collection of inexpensive 3-21G*, 4-21G, and 6-31G(d) bases, offers very short computational (wall) times even for relatively large organic molecules containing 15-20 carbon atoms. The most informative SSCCs for structure determination, i.e., (3)J, were computed with an accuracy of 0.41 Hz (rmsd). The new unified approach for computing (1)H-(1)H and (13)C-(1)H SSCCs is termed "DU8c". PMID:26414291
Nuclear Magnetic Resonance Coupling Constants and Electronic Structure in Molecules.
ERIC Educational Resources Information Center
Venanzi, Thomas J.
1982-01-01
Theory of nuclear magnetic resonance spin-spin coupling constants and nature of the three types of coupling mechanisms contributing to the overall spin-spin coupling constant are reviewed, including carbon-carbon coupling (neither containing a lone pair of electrons) and carbon-nitrogen coupling (one containing a lone pair of electrons).…
Experimental determination of the effective strong coupling constant
Alexandre Deur; Volker Burkert; Jian-Ping Chen; Wolfgang Korsch
2005-09-15
We extract an effective strong coupling constant from low Q2 data on the Bjorken sum. Using sum rules, we establish its Q2-behavior over the complete Q2-range. The result is compared to effective coupling constants extracted from different processes and to calculations based on Schwinger-Dyson equations, hadron spectroscopy or lattice QCD. Although the connection between the experimentally extracted effective coupling constant and the calculations is not clear, the results agree surprisingly well.
Scalar-tensor theory of gravitation with negative coupling constant
NASA Technical Reports Server (NTRS)
Smalley, L. L.; Eby, P. B.
1976-01-01
The possibility of a Brans-Dicke scalar-tensor gravitation theory with a negative coupling constant is considered. The admissibility of a negative-coupling theory is investigated, and a simplified cosmological solution is obtained which allows a negative derivative of the gravitation constant. It is concluded that a Brans-Dicke theory with a negative coupling constant can be a viable alternative to general relativity and that a large negative value for the coupling constant seems to bring the original scalar-tensor theory into close agreement with perihelion-precession results in view of recent observations of small solar oblateness.
NASA Astrophysics Data System (ADS)
Pandey, Manoj Kumar; Nishiyama, Yusuke
2015-09-01
In this contribution, we have demonstrated a proton detection-based approach on a natural abundant powdered L-Histidine HCl-H2O sample at ultrafast magic angle spinning (MAS) to accomplish 14N/14N correlation from a 3D 14N/14N/1H isotropic shift correlation experiment mediated through 1H finite-pulse radio frequency-driven recoupling (fp-RFDR). Herein the heteronuclear magnetization transfer between 14N and 1H has been achieved by HMQC experiment, whereas 14N/14N correlation is attained through enhanced 1H-1H spin diffusion process due to 1H-1H dipolar recoupling during the RFDR mixing. While the use of ultrafast MAS (90 kHz) provides sensitivity enhancement through increased 1H transverse relaxation time (T2), the use of micro-coil probe which can withstand strong 14N radio frequency (RF) fields further improves the sensitivity per unit sample volume.
Enhancement of Compton scattering by an effective coupling constant
Barbiellini, Bernardo; Nicolini, Piero
2011-08-15
A robust thermodynamic argument shows that a small reduction of the effective coupling constant {alpha} of QED greatly enhances the low-energy Compton-scattering cross section and that the Thomson scattering length is connected to a fundamental scale {lambda}. A discussion provides a possible quantum interpretation of this enormous sensitivity to changes in the effective coupling constant {alpha}.
Gluons and the NJL coupling constant
Braghin, Fábio L.; Barros Jr, Ednaldo; Paulo Jr, Ademar
2014-11-11
The QCD origin of the NJL model is re-analysed by considering the gluon condensate of order two . The key point is the treatment of the gluon interactions. To linearize the action the auxiliary variable method is employed to introduce a scalar variable φ(x) that yield such condensate by means of its value in the vacuum, and then another auxiliary variable that corresponds to an antisymmetric gluon configuration φ(x). For that, besides that, two different possible limits of the fourth order non local quark interaction that may contribute to the NJL coupling are compared.
Constant field gradient planar coupled cavity structure
Kang, Yoon W.; Kustom, Robert L.
1999-01-01
A cavity structure having at least two opposing planar housing members spaced apart to accommodate the passage of a particle beam through the structure between the members. Each of the housing members have a plurality of serially aligned hollows defined therein, and also passages, formed in the members, which interconnect serially adjacent hollows to provide communication between the hollows. The opposing planar housing members are spaced and aligned such that the hollows in one member cooperate with corresponding hollows in the other member to form a plurality of resonant cavities aligned along the particle beam within the cavity structure. To facilitate the obtaining of a constant field gradient within the cavity structure, the passages are configured so as to be incrementally narrower in the direction of travel of the particle beam. In addition, the spacing distance between the opposing housing members is configured to be incrementally smaller in the direction of travel of the beam.
Constant field gradient planar coupled cavity structure
Kang, Y.W.; Kustom, R.L.
1999-07-27
A cavity structure is disclosed having at least two opposing planar housing members spaced apart to accommodate the passage of a particle beam through the structure between the members. Each of the housing members have a plurality of serially aligned hollows defined therein, and also passages, formed in the members, which interconnect serially adjacent hollows to provide communication between the hollows. The opposing planar housing members are spaced and aligned such that the hollows in one member cooperate with corresponding hollows in the other member to form a plurality of resonant cavities aligned along the particle beam within the cavity structure. To facilitate the obtaining of a constant field gradient within the cavity structure, the passages are configured so as to be incrementally narrower in the direction of travel of the particle beam. In addition, the spacing distance between the opposing housing members is configured to be incrementally smaller in the direction of travel of the beam. 16 figs.
Experimental determination of the effective strong coupling constant
Alexandre Deur; Volker Burkert; Jian-Ping Chen; Wolfgang Korsch
2007-07-01
We extract an effective strong coupling constant from low Q{sup 2} data on the Bjorken sum. Using sum rules, we establish its Q{sup 2}-behavior over the complete Q{sup 2}-range. The result is compared to effective coupling constants extracted from different processes and to calculations based on Schwinger-Dyson equations, hadron spectroscopy or lattice QCD. Although the connection between the experimentally extracted effective coupling constant and the calculations is not clear, the results agree surprisingly well.
Strong coupling constants of decuplet baryons with vector mesons
Aliev, T. M.; Savci, M.; Azizi, K.
2010-11-01
We provide a comprehensive study of strong coupling constants of decuplet baryons with light nonet vector mesons in the framework of light cone QCD sum rules. Using the symmetry arguments, we argue that all coupling constants entering the calculations can be expressed in terms of only one invariant function even if the SU(3){sub f} symmetry breaking effects are taken into account. We estimate the order of SU(3){sub f} symmetry violations, which are automatically considered by the employed approach.
Gil-Santos, Eduardo; Ramos, Daniel; Pini, Valerio; Calleja, Montserrat; Tamayo, Javier
2011-03-21
Vibration localization in coupled nanomechanical resonators has emerged as a promising concept for ultrasensitive mass sensing. It possesses intrinsic common mode rejection and the mass sensitivity can be enhanced with no need of extreme miniaturization of the devices. In this work, we have experimentally studied the role of the separation between cantilevers that are elastically coupled by an overhang. The results show that the coupling constant exponentially decays with the separation. In consistency with the theoretical expectations, the mass sensitivity is inversely proportional to the coupling constant. Finite element simulations show that the coupling constant can be exponentially reduced by increasing the ratio of the cantilever separation to the overhang length.
Baryon-Baryon-Meson Coupling Constants in QCD
Aliev, T. M.; Ozpineci, A.; Savci, M.; Azizi, K.; Zamiralov, V.
2010-12-22
The strong coupling constant of decuplet and octet baryons to vector and pseudoscalar mesons are calculated in light cone QCD sum rules in general case and when the SU(3){sub f} symmetry is taken into account. A comparison of the obtained results with the existing experimental data and predictions of the other nonperturbative approaches is also made.
Interpretation of chemical shifts and coupling constants in macromolecules.
Case, D A
2000-04-01
Recent developments in NMR spectroscopy, along with advances in computational techniques, have produced new approaches to the interpretation of chemical shifts and spin-spin coupling constants in biomolecules. Quantum chemical studies of useful accuracy are now becoming more routine and are increasingly being used in conjunction with experimental studies to map out expected structural patterns for peptides and oligonucleotides. Topics of recent special interest include spin couplings across hydrogen bonds and patterns of chemical shift anisotropies, in both diamagnetic and paramagnetic proteins. PMID:10753812
Measurement of the strong coupling constant using τ decays
NASA Astrophysics Data System (ADS)
Buskulic, D.; Decamp, D.; Goy, C.; Lees, J.-P.; Minard, M.-N.; Mours, B.; Pietrzyk, B.; Alemany, R.; Ariztizabal, F.; Comas, P.; Crespo, J. M.; Delfino, M.; Fernandez, E.; Fernandez-Bosman, M.; Gaitan, V.; Garrido, Ll.; Mattison, T.; Pacheco, A.; Padilla, C.; Pascual, A.; Creanza, D.; de Palma, M.; Farilla, A.; Iaselli, G.; Maggi, G.; Maggi, M.; Natali, S.; Nuzzo, S.; Quattromini, M.; Ranieri, A.; Raso, G.; Romano, F.; Ruggieri, F.; Selvaggi, G.; Silvestris, L.; Tempesta, P.; Zito, G.; Chai, Y.; Hu, H.; Huang, D.; Huang, X.; Lin, J.; Wang, T.; Xie, Y.; Xu, D.; Xu, R.; Zhang, J.; Zhang, L.; Zhao, W.; Bauerdick, L. A. T.; Blucher, E.; Bonvicini, G.; Boudreau, J.; Casper, D.; Drevermann, H.; Forty, R. W.; Ganis, G.; Gay, C.; Hagelberg, R.; Harvey, J.; Haywood, S.; Hilgart, J.; Jacobsen, R.; Jost, B.; Knobloch, J.; Lehraus, I.; Lohse, T.; Lusiani, A.; Martinez, M.; Mato, P.; Meinhard, H.; Minten, A.; Miotto, A.; Miquel, R.; Moser, H.-G.; Palazzi, P.; Perlas, J. A.; Pusztaszeri, J.-F.; Ranjard, F.; Redlinger, G.; Rolandi, L.; Rothberg, J.; Ruan, T.; Saich, M.; Schlatter, D.; Schmelling, M.; Sefkow, F.; Tejessy, W.; Wachsmuth, H.; Wiedenmann, W.; Wildish, T.; Witzeling, W.; Wotschack, J.; Ajaltouni, Z.; Badaud, F.; Bardadin-Otwinowska, M.; El Fellous, R.; Falvard, A.; Gay, P.; Guicheney, C.; Henrard, P.; Jousset, J.; Michel, B.; Montret, J.-C.; Pallin, D.; Perret, P.; Podlyski, F.; Proriol, J.; Prulhière, F.; Saadi, F.; Fearnley, T.; Hansen, J. D.; Hansen, J. R.; Hansen, P. H.; Møllerud, R.; Nilsson, B. S.; Efthymiopoulos, I.; Kyriakis, A.; Simopoulou, E.; Vayaki, A.; Zachariadou, K.; Badier, J.; Blondel, A.; Bonneaud, G.; Brient, J. C.; Fouque, G.; Orteu, S.; Rougé, A.; Rumpf, M.; Tanaka, R.; Verderi, M.; Videau, H.; Candlin, D. J.; Parsons, M. I.; Veitch, E.; Moneta, L.; Parrini, G.; Corden, M.; Georgiopoulos, C.; Ikeda, M.; Lannutti, J.; Levinthal, D.; Mermikides, M.; Sawyer, L.; Wasserbaech, S.; Antonelli, A.; Baldini, R.; Bencivenni, G.; Bologna, G.; Bossi, F.; Campana, P.; Capon, G.; Cerutti, F.; Chiarella, V.; D'Ettorre-Piazzoli, B.; Felici, G.; Laurelli, P.; Mannocchi, G.; Murtas, F.; Murtas, G. P.; Passalacqua, L.; Pepe-Altarelli, M.; Picchi, P.; Colrain, P.; Ten Have, I.; Lynch, J. G.; Maitland, W.; Morton, W. T.; Raine, C.; Reeves, P.; Scarr, J. M.; Smith, K.; Smith, M. G.; Thompson, A. S.; Turnbull, R. M.; Brandl, B.; Braun, O.; Geweniger, C.; Hanke, P.; Hepp, V.; Kluge, E. E.; Maumary, Y.; Putzer, A.; Rensch, B.; Stahl, A.; Tittel, K.; Wunsch, M.; Belk, A. T.; Beuselinck, R.; Binnie, D. M.; Cameron, W.; Cattaneo, M.; Colling, D. J.; Dornan, P. J.; Dugeay, S.; Greene, A. M.; Hassard, J. F.; Lieske, N. M.; Nash, J.; Payne, D. G.; Phillips, M. J.; Sedgbeer, J. K.; Tomalin, I. R.; Wright, A. G.; Girtler, P.; Kneringer, E.; Kuhn, D.; Rudolph, G.; Bowdery, C. K.; Brodbeck, T. J.; Finch, A. J.; Foster, F.; Hughes, G.; Jackson, D.; Keemer, N. R.; Nuttall, M.; Patel, A.; Sloan, T.; Snow, S. W.; Whelan, E. P.; Kleinknecht, K.; Raab, J.; Renk, B.; Sander, H.-G.; Schmidt, H.; Steeg, F.; Walther, S. M.; Wanke, R.; Wolf, B.; Aubert, J.-J.; Bencheikh, A. M.; Benchouk, C.; Bonissent, A.; Carr, J.; Coyle, P.; Drinkard, J.; Etienne, F.; Nicod, D.; Papalexiou, S.; Payre, P.; Roos, L.; Rousseau, D.; Schwemling, P.; Talby, M.; Adlung, S.; Assmann, R.; Bauer, C.; Blum, W.; Brown, D.; Cattaneo, P.; Dehning, B.; Dietl, H.; Dydak, F.; Frank, M.; Halley, A. W.; Lauber, J.; Lütjens, G.; Lutz, G.; Männer, W.; Richter, R.; Rotscheidt, H.; Schröder, J.; Schwarz, A. S.; Settles, R.; Seywerd, H.; Stierlin, U.; Stiegler, U.; Denis, R. St.; Wolf, G.; Boucrot, J.; Callot, O.; Cordier, A.; Davier, M.; Duflot, L.; Grivaz, J.-F.; Heusse, Ph.; Jaffe, D. E.; Janot, P.; Kim, D. W.; Le Diberder, F.; Lefrançois, J.; Lutz, A.-M.; Schune, M.-H.; Veillet, J.-J.; Videau, I.; Zhang, Z.; Abbaneo, D.; Bagliesi, G.; Batignani, G.; Bosisio, L.; Bottigli, U.; Bozzi, C.; Calderini, G.; Carpinelli, M.; Ciocci, M. A.; Dell'Orso, R.; Ferrante, I.; Fidecaro, F.; Foà, L.; Focardi, E.; Forti, F.; Giassi, A.; Giorgi, M. A.; Gregorio, A.; Ligabue, F.; Mannelli, E. B.; Marrocchesi, P. S.; Messineo, A.; Palla, F.; Rizzo, G.; Sanguinetti, G.; Spagnolo, P.; Steinberger, J.; Tenchini, R.; Tonelli, G.; Triggiani, G.; Vannini, C.; Venturi, A.; Verdini, P. G.; Walsh, J.; Betteridge, A. P.; Carter, J. M.; Green, M. G.; March, P. V.; Mir, Ll. M.; Medcalf, T.; Quazi, I. S.; Strong, J. A.; West, L. R.; Botterill, D. R.; Clifft, R. W.; Edgecock, T. R.; Edwards, M.; Fisher, S. M.; Jones, T. J.; Norton, P. R.; Salmon, D. P.; Thompson, J. C.; Bloch-Devaux, B.; Colas, P.; Duarte, H.; Kozanecki, W.; Lançon, E.; Lemaire, M. C.; Locci, E.; Perez, P.; Perrier, F.; Rander, J.; Renardy, J.-F.; Rosowsky, A.; Roussarie, A.; Schuller, J.-P.; Schwindling, J.; Si Mohand, D.; Vallage, B.; Johnson, R. P.; Litke, A. M.; Taylor, G.; Wear, J.; Ashman, J. G.; Babbage, W.; Booth, C. N.; Buttar, C.; Carney, R. E.; Cartwright, S.; Combley, F.; Hatfield, F.; Thompson, L. F.; Barberio, E.; Böhrer, A.; Brandt, S.; Cowan, G.; Grupen, C.; Lutters, G.; Rivera, F.; Schäfer, U.; Smolik, L.; Della Marina, R.; Giannini, G.; Gobbo, B.; Ragusa, F.; Bellantoni, L.; Chen, W.; Cinabro, D.; Conway, J. S.; Cowen, D. F.; Feng, Z.; Ferguson, D. P. S.; Gao, Y. S.; Grahl, J.; Harton, J. L.; Jared, R. C.; Leclaire, B. W.; Lishka, C.; Pan, Y. B.; Pater, J. R.; Saadi, Y.; Sharma, V.; Schmitt, M.; Shi, Z. H.; Walsh, A. M.; Weber, F. V.; Lan Wu, Sau; Wu, X.; Zheng, M.; Zobernig, G.; Aleph Collaboration
1993-06-01
The strong coupling constant is determined from the leptonic branching ratios, the lifetime, and the invariant mass distribution of the hadronic final state of the τ lepton, using data accumulated at LEP with the ALEPH detector. The strong coupling constant measurement, αs( mτ2) = 0.330±0.046, evolved to the Z mass yields αs( MZ2) = 0.188±0.005. The error includes experimental and theoretical uncertainties, the latter evaluated in the framework of the Shifman, Vainshtein and Zakharov (SVZ) approach. The method allows the non-perturbative contribution to the hadronic decay rate to be determined to be 0.3±0.5%.
Direct Determinations of the πNN Coupling Constants
NASA Astrophysics Data System (ADS)
Ericson, T. E. O.; Loiseau, B.
1998-11-01
A novel extrapolation method has been used to deduce directly the charged πN N coupling constant from backward np differential scattering cross sections. The extracted value, g2c = 14.52(0.26) is higher than the indirectly deduced values obtained in nucleon-nucleon energy-dependent partial-wave analyses. Our preliminary direct value from a reanalysis of the GMO sum-rule points to an intermediate value of g2c about 13.97(30).
Politakos, Nikolaos; Azinas, Stavros; Moya, Sergio Enrique
2016-04-01
Polymer brushes have a large potential for controlling properties such as surface lubrication or wetting through facile functionalization. Polymer chemistry, chain density, and length impact on the wetting properties of brushes. This study explores the use of diblock copolymer brushes with different block length and spatial arrangement of the blocks to tune surface wettability. Block copolymer brushes of the polyelectrolyte [2-(methacryloyloxy)ethyl] trimethylammonium chloride (PMETAC) with a contact angle of 17° and a hydrophobic block of (1) H, (1) H, (2) H, (2) H-perfluorodecyl Acrylate (PPFDA) with a contact angle of 130° are synthesized by RAFT polymerization. By changing the sequence of polymerization either block is synthesized as top or bottom block. By varying the concentration of initiator the length of the blocks is varied. Contact angle values with intermediate values between 17° and 130° are measured. In addition, by changing solvent pH and in presence of a different salt the contact angle of the copolymer brushes can be fine tuned. Brushes are characterized by atomic force microscopy, Raman confocal microscopy, and X-ray photoelectron spectroscopy. PMID:26872001
Low Energy Quantum Gravity, the Cosmological Constant and Gauge Coupling Constants
NASA Astrophysics Data System (ADS)
Toms, David J.
Robinson and Wilczek have suggested that loop corrections in quantum gravity can alter the running gauge coupling constants from the behaviour found in the absence of gravity. Although their original calculation is not correct, the basic idea behind their paper has been re-examined recently for quantized Einstein-Maxwell theory with a cosmological constant. In this essay I discuss some of the issues surrounding the calculation and mention some of the implications. I argue that it is possible for a theory that is not conventionally asymptotically free to become so in the presence of gravity, and for gravity to lead to a new ultraviolet fixed point. This establishes a provocative link between the microscopic and macroscopic realms.
Inflation from cosmological constant and nonminimally coupled scalar
NASA Astrophysics Data System (ADS)
Glavan, Dražen; Marunović, Anja; Prokopec, Tomislav
2015-08-01
We consider inflation in a universe with a positive cosmological constant and a nonminimally coupled scalar field, in which the field couples both quadratically and quartically to the Ricci scalar. When considered in the Einstein frame and when the nonminimal couplings are negative, the field starts in slow roll and inflation ends with an asymptotic value of the principal slow-roll parameter, ɛE=4 /3 . Graceful exit can be achieved by suitably (tightly) coupling the scalar field to matter, such that at late time the total energy density reaches the scaling of matter, ɛE=ɛm . Quite generically the model produces a red spectrum of scalar cosmological perturbations and a small amount of gravitational radiation. With a suitable choice of the nonminimal couplings, the spectral slope can be as large as ns≃0.955 , which is about one standard deviation away from the central value measured by the Planck satellite. The model can be ruled out by future measurements if any of the following is observed: (a) the spectral index of scalar perturbations is ns>0.960 ; (b) the amplitude of tensor perturbations is above about r ˜10-2 ; (c) the running of the spectral index of scalar perturbations is positive.
NASA Astrophysics Data System (ADS)
Sato, Tohru; Haruta, Naoki; Tanaka, Kazuyoshi
2016-05-01
Vibronic coupling constant (VCC) and density (VCD) defined for a pure state, which have been successfully applied for reactions of fullerenes and nanographenes as reactivity indices, are extended for a mixed state. The extended VCC and VCD, thermodynamical vibronic coupling constant (ThVCC) and density (ThVCD), are formulated in the finite-temperature grand-canonical ensemble. ThVCD can be applied for charge transfer of a fractional number of electron. Based on the total differential of chemical potential, the relationship between chemical potential, absolute hardness, and vibronic coupling in a bimolecular reaction is discussed.
Scalar decay constant and Yukawa coupling in walking gauge theories
Hashimoto, Michio
2011-05-01
We propose an approach for the calculation of the Yukawa coupling through the scalar decay constant and the chiral condensate in the context of the extended technicolor . We perform the nonperturbative computation of the Yukawa coupling based on the improved ladder Schwinger-Dyson equation. It turns out that the Yukawa coupling can be larger or smaller than the standard model value, depending on the number N{sub D} of the weak doublets for each technicolor (TC) index. It is thus nontrivial whether or not the huge enhancement of the production of the scalar via the gluon fusion takes place even for a walking TC model with a colored techni-fermion. For the typical one-family TC model near conformality, it is found that the Yukawa coupling is slightly larger than the standard model one, where the expected mass of the scalar bound state is around 500 GeV. In this case, the production cross section via the gluon fusion is considerably enhanced, as naively expected, and hence such a scalar can be discovered/excluded at the early stage of the LHC.
Predicting nematic coupling constants of semiflexible polymers from MD simulations
NASA Astrophysics Data System (ADS)
Zhang, Wenlin; Gomez, Enrique; Milner, Scott
2015-03-01
The nematic phase is important for many semiflexible polymers. For example, semiflexible polymers with nematic phase can be directly used in many applications, including displays and high strength fibers. The existence of nematic phases also enables better processing of functional semiflexible polymers including conducting conjugated polymers. The nematic coupling constant α, together with the chain stiffness κ, governs chain alignment and the isotropic-to-nematic (IN) transition temperature TIN for semiflexible polymers. For many semiflexible chains, crystallization or thermal degradation can preclude the IN transition, so that TIN cannot be used to estimate α. We combine self-consistent field theory (SCFT) with atomistic molecular dynamics (MD) simulations of semiflexible chains under external tension in the isotropic phase to estimate the nematic coupling constant α. Using our mean-field model, we can obtain the variational free energy of a given polymer, from which the IN transition temperature TIN can be determined. We apply our method to estimate α and TIN of a commonly studied conjugated polymer, poly(3-hexylthiophene) (P3HT). Using the estimated TIN, we predict P3HT is nematic after melting from crystal.
NASA Astrophysics Data System (ADS)
Wang, Chengyun; Zuo, Xiaoxi; Zhao, Minkai; Xiao, Xin; Yu, Le; Nan, Junmin
2016-03-01
1H,1H,5H-Perfluoropentyl-1,1,2,2-tetrafluoroethylether (F-EAE) mixed with ethylene carbonate (EC), diethyl carbonate (DEC), and lithium hexafluorophosphate (LiPF6) is evaluated as a co-solvent high-potential electrolyte of LiNi1/3Co1/3Mn1/3O2/graphite batteries. Linear sweep voltammetry (LSV) and cyclic voltammetry (CV) indicate that the EC/DEC-based electrolyte with F-EAE possesses a high oxidation potential (>5.2 V vs. Li/Li+) and excellent film-forming characteristics. With 40 wt% F-EAE in the electrolyte, the capacity retention of the LiNi1/3Co1/3Mn1/3O2/graphite pouch cells that are cycled between 3.0 and 4.5 V is significantly improved from 28.8% to 86.8% after 100 cycles. In addition, electrochemical impedance spectroscopy (EIS) of three-electrode pouch cells, scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS) are used to characterize the effects of F-EAE on the enhanced capacity retention. It is demonstrated that F-EAE facilitates the formation of a stable surface electrolyte interface (SEI) layer with low impedance on the anode and effectively suppresses an increase in the charge-transfer resistance on the cathode. These results suggest that F-EAE can serve as an alternative electrolyte solvent for 4.5 V high voltage rechargeable lithium-ion batteries.
The GMO Sumrule and the πNN Coupling Constant
NASA Astrophysics Data System (ADS)
Ericson, T. E. O.; Loiseau, B.; Thomas, A. W.
The isovector GMO sumrule for forward πN scattering is critically evaluated using the precise π-p and π-d scattering lengths obtained recently from pionic atom measurements. The charged πNN coupling constant is then deduced with careful analysis of systematic and statistical sources of uncertainties. This determination gives directly from data gc2(GMO)/4π = 14.17±0.09 (statistic) ±0.17 (systematic) or fc2/ 4π=0.078(11). This value is half-way between that of indirect methods (phase-shift analyses) and the direct evaluation from from backward np differential scattering cross sections (extrapolation to pion pole). From the π-p and π-d scattering lengths our analysis leads also to accurate values for (1/2)(aπ-p+aπ-n) and (1/2) (aπ-p-aπ-n).
Coupling constant metamorphosis, the Staeckel transform and superintegrability
Post, Sarah
2010-12-23
This paper is dedicated to the memory of Marcos Moshinsky. In this paper, we discuss the important role that coupling constant metamorphosis (CCM) and the Staeckel transform have played in the analysis of superintegrable systems. We explain the relation between the two and in particular show that they coincide when transforming between second-order superintegrable systems. Unlike in the case of second-order superintegrability, the quantum analog of CCM has only been proven for a subclass of systems with integrals of a specific form. We give the proof and as an application show the mapping of a family of superintegrable deformations of the simple harmonic oscillator to an associated family of superintegrable deformations of the Kepler-Coulomb potential.
Determination of the electron–phonon coupling constant in tungsten
Daraszewicz, Szymon L.; Duffy, Dorothy M.; Shluger, Alexander L.; Giret, Yvelin; Tanimura, Hiroshi; Tanimura, Katsumi
2014-07-14
We used two methods to determine the effective electron-phonon coupling constant (G{sub 0}) in tungsten. Our first principles calculations predict G{sub 0} = 1.65 × 10{sup 17 }W m{sup −3} K{sup −1}. The temporal decay of the femtosecond-resolution optical reflectivity for a (100) surface of bulk W was measured using a pump-probe scheme and analysed using ab initio parameterised two temperature model, which includes both the effects of the electron-phonon coupling and thermal conduction into bulk. This analysis gives G{sub 0} = 1.4(3) × 10{sup 17 }W m{sup −3} K{sup −1}, in good agreement with the theoretical prediction. The described effective method of calculating and measuring G{sub 0} in bulk materials can be easily extended to other metals.
Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory.
Shiozaki, Toru; Yanai, Takeshi
2016-09-13
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal contraction. The HFCCs are computed as a first-order property using the relaxed CASPT2 spin-density matrix that takes into account orbital and configurational relaxation due to dynamical electron correlation. The first-order unrelaxed spin-density matrix is calculated from one- and two-body spin-free counterparts that are readily available in the CASPT2 nuclear gradient program [M. K. MacLeod and T. Shiozaki, J. Chem. Phys. 142, 051103 (2015)], whereas the second-order part is computed directly using the newly extended automatic code generator. The relaxation contribution is then calculated from the so-called Z-vectors that are available in the CASPT2 nuclear gradient program. Numerical results are presented for the CN and AlO radicals, for which the CASPT2 values are comparable (or, even superior in some cases) to the ones computed by the coupled-cluster and density matrix renormalization group methods. The HFCCs for the hexaaqua complexes with V(II), Cr(III), and Mn(II) are also presented to demonstrate the accuracy and efficiency of our code. PMID:27479148
Sato, Tohru; Tokunaga, Ken; Tanaka, Kazuyoshi
2006-01-14
A method of calculation of vibronic or electron-phonon coupling constant is presented for a Jahn-Teller molecule, cyclopentadienyl radical. It is pointed out that symmetry breaking at degenerate point and violation of Hellmann-Feynman theorem occur in the calculations based on a single Slater determinant. In order to overcome these difficulties, the electronic wave functions are calculated using generalized restricted Hartree-Fock and complete active space self-consistent-field method and the couplings are computed as matrix elements of the electronic operator of the vibronic coupling. Our result agrees well with the experimental and theoretical values. A concept of vibronic coupling density is proposed in order to explain the order of magnitude of the coupling constant from view of the electronic and vibrational structures. It illustrates the local properties of the coupling and enables us to control the interaction. It could open a way to the engineering of vibronic interactions. PMID:16422590
Pseudo-ε expansion and renormalized coupling constants at criticality.
Sokolov, A I; Nikitina, M A
2014-05-01
Universal values of dimensional effective coupling constants g(2k) that determine nonlinear susceptibilities χ(2k) and enter the scaling equation of state are calculated for n-vector field theory within the pseudo-ε expansion approach. Pseudo-ε expansions for g(6) and g(8) at criticality are derived for arbitrary n. Analogous series for ratios R(6) = g(6)/g(4)(2) and R(8) = g(8)/g(4)(3) that figure in the equation of state are also found, and the pseudo-ε expansion for Wilson fixed point location g(4)(*) descending from the six-loop renormalization group (RG) expansion for the β function is reported. Numerical results are presented for 0 ≤ n ≤ 64, with the most attention paid to the physically important cases n = 0,1,2,3. Pseudo-ε expansions for quartic and sextic couplings have rapidly diminishing coefficients, so Padé resummation turns out to be sufficient to yield high-precision numerical estimates. Moreover, direct summation of these series with optimal truncation gives values of g(4)(*) and R(6)(*) that are almost as accurate as those provided by the Padé technique. Pseudo-ε expansion estimates for g(8)(*) and R(8)(*) are found to be much worse than those for lower-order couplings independently of the resummation method employed. The numerical effectiveness of the pseudo-ε expansion approach in two dimensions is also studied. Pseudo-ε expansion for g(4)(*) originating from the five-loop RG series for the β function of two-dimensional λϕ(4) field theory is used to get numerical estimates for n ranging from 0 to 64. The approach discussed gives accurate enough values of g(4)(*) down to n = 2 and leads to fair estimates for Ising and polymer (n = 0) models. PMID:25353759
Pseudo-ɛ expansion and renormalized coupling constants at criticality
NASA Astrophysics Data System (ADS)
Sokolov, A. I.; Nikitina, M. A.
2014-05-01
Universal values of dimensional effective coupling constants g2k that determine nonlinear susceptibilities χ2k and enter the scaling equation of state are calculated for n-vector field theory within the pseudo-ɛ expansion approach. Pseudo-ɛ expansions for g6 and g8 at criticality are derived for arbitrary n. Analogous series for ratios R6=g6/g42 and R8=g8/g43 that figure in the equation of state are also found, and the pseudo-ɛ expansion for Wilson fixed point location g4* descending from the six-loop renormalization group (RG) expansion for the β function is reported. Numerical results are presented for 0≤n≤64, with the most attention paid to the physically important cases n =0,1,2,3. Pseudo-ɛ expansions for quartic and sextic couplings have rapidly diminishing coefficients, so Padé resummation turns out to be sufficient to yield high-precision numerical estimates. Moreover, direct summation of these series with optimal truncation gives values of g4* and R6* that are almost as accurate as those provided by the Padé technique. Pseudo-ɛ expansion estimates for g8* and R8* are found to be much worse than those for lower-order couplings independently of the resummation method employed. The numerical effectiveness of the pseudo-ɛ expansion approach in two dimensions is also studied. Pseudo-ɛ expansion for g4* originating from the five-loop RG series for the β function of two-dimensional λϕ4 field theory is used to get numerical estimates for n ranging from 0 to 64. The approach discussed gives accurate enough values of g4* down to n =2 and leads to fair estimates for Ising and polymer (n =0) models.
Running couplings and operator mixing in the gravitational corrections to coupling constants
Anber, Mohamed M.; Donoghue, John F.; El-Houssieny, Mohamed
2011-06-15
The use of a running coupling constant in renormalizable theories is well known, but the implementation of this idea for effective field theories with a dimensional coupling constant is, in general, less useful. Nevertheless, there are multiple attempts to define running couplings, including the effects of gravity, with varying conclusions. We sort through many of the issues involved, most particularly the idea of operator mixing and also the kinematics of crossing, using calculations in Yukawa and {lambda}{phi}{sup 4} theories as illustrative examples. We remain in the perturbative regime. In some theories with a high permutation symmetry, such as {lambda}{phi}{sup 4}, a reasonable running coupling can be defined. However, in most cases, such as Yukawa and gauge theories, a running coupling fails to correctly account for the energy dependence of the interaction strength. As a by-product we also contrast on-shell and off-shell renormalization schemes and show that operators which are normally discarded, such as those that vanish by the equations of motion, are required for off-shell renormalization of effective field theories. Our results suggest that the inclusion of gravity in the running of couplings is not useful or universal in the description of physical processes.
Improving the calculation of magnetic coupling constants in MRPT methods.
Spivak, Mariano; Angeli, Celestino; Calzado, Carmen J; de Graaf, Coen
2014-09-01
The magnetic coupling in transition metal compounds with more than one unpaired electron per magnetic center has been studied with multiconfigurational perturbation theory. The usual shortcomings of these methodologies (severe underestimation of the magnetic coupling) have been overcome by describing the Slater determinants with a set of molecular orbitals that maximally resemble the natural orbitals of a high-level multiconfigurational reference configuration interaction calculation. These orbitals have significant delocalization tails onto the bridging ligands and largely increase the coupling strengths in the perturbative calculation. PMID:24992654
Analyzing and Interpreting NMR Spin-Spin Coupling Constants Using Molecular Orbital Calculations
ERIC Educational Resources Information Center
Autschbach, Jochen; Le Guennic, Boris
2007-01-01
Molecular orbital plots are used to analyze and interpret NMR spin-spin coupling constants, also known as J coupling constants. Students have accepted the concept of contributions to molecular properties from individual orbitals without the requirement to provide explicit equations.
Realization of power law inflation & variants via variation of the strong coupling constant
NASA Astrophysics Data System (ADS)
AlHallak, M.; Chamoun, N.
2016-09-01
We present a model of power law inflation generated by variation of the strong coupling constant. We then extend the model to two varying coupling constants which leads to a potential consisting of a linear combination of exponential terms. Some variants of the latter may be self-consistent and can accommodate the experimental data of the Planck 2015 and other recent experiments.
Determination of unresolved heteronuclear scalar coupling constants by J(up)-HSQMBC
NASA Astrophysics Data System (ADS)
Glanzer, Simon; Kunert, Olaf; Zangger, Klaus
2016-07-01
Long-range heteronuclear scalar coupling constants provide important structural information, which is necessary for obtaining stereospecific assignment or dihedral angle information. The measurement of small proton-carbon splittings is particularly difficult due to the low natural abundance of carbon-13 and the presence of homonuclear couplings of similar size. Here we present a real-time J-upscaled HSQMBC, which allows the measurement of heteronuclear coupling constants even if they are hidden in the signal linewidth of a regular spectrum.
Quadratic divergences and quantum gravitational contributions to gauge coupling constants
NASA Astrophysics Data System (ADS)
Toms, David J.
2011-10-01
The calculation of quadratic divergences in Einstein-Maxwell theory with a possible cosmological constant is considered. We describe a method of calculation, using the background-field method, that is sensitive to quadratic divergences, is respectful of gauge invariance, and is independent of gauge conditions. A standard renormalization group analysis is applied to the result where it is shown that the quadratic divergences do lead to asymptotic freedom as found in the original paper of Robinson and Wilczek. The role and nature of these quadratic divergences is critically evaluated in light of recent criticism. Within the context of the background-field method, it is shown that it is possible to define the charge in a physically motivated way in which the quadratic divergences do not play a role. This latter view is studied in more depth in a toy model described in an appendix.
Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical.
Adam, Ahmad Y; Yachmenev, Andrey; Yurchenko, Sergei N; Jensen, Per
2015-12-28
We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant's equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role. PMID:26723670
Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical
NASA Astrophysics Data System (ADS)
Adam, Ahmad Y.; Yachmenev, Andrey; Yurchenko, Sergei N.; Jensen, Per
2015-12-01
We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant's equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.
Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical
Adam, Ahmad Y.; Jensen, Per; Yachmenev, Andrey; Yurchenko, Sergei N.
2015-12-28
We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.
Chemical shifts and coupling constants of C8H10N4O2
NASA Astrophysics Data System (ADS)
Jain, M.
This document is part of Subvolume D3 `Chemical Shifts and Coupling Constants for Carbon-13: Heterocycles' of Volume 35 `Nuclear Magnetic Resonance (NMR) Data' of Landolt-Börnstein Group III `Condensed Matter'
Kauch, Małgorzata; Pecul, Magdalena
2012-04-10
The indirect nuclear spin-spin coupling constants of Ag(+) cation intercalated between imidazole rings in DNA chains are calculated by means of DFT with relativistic effects taken into account by the use of the zeroth-order regular approximation Hamiltonian (DFT-ZORA). The calculations model how the (1)J((15)N,(109)Ag) coupling constant is affected by different types of geometry deformations and by the presence of water, which is simulated by means of the polarizable continuum model and explicitly present water molecules. Calculations for systems containing two and three imidazole pairs are also carried out to model the influence of stacking interactions. The computed (1)J((15)N,(109)Ag) spin-spin coupling constant is in the range of 85-105 Hz (depending on the computational model) and is in good agreement with the experimental value (ca. 92 Hz). This coupling constant is very little affected by the presence of solvent, stacking interactions, and geometry deformations. Such behavior is explained by visualization of the coupling path by means of coupling energy density (CED). Bigger models allow the coupling constant between two adjacent silver ions to be computed, and give a value of approximately 1 Hz, which is probably too small to be of practical interest. The (2)J((15)N,(15)N) value is calculated to be about 2.5 Hz, and is therefore of measurable magnitude. PMID:22389050
Determination of unresolved heteronuclear scalar coupling constants by J(up)-HSQMBC.
Glanzer, Simon; Kunert, Olaf; Zangger, Klaus
2016-07-01
Long-range heteronuclear scalar coupling constants provide important structural information, which is necessary for obtaining stereospecific assignment or dihedral angle information. The measurement of small proton-carbon splittings is particularly difficult due to the low natural abundance of carbon-13 and the presence of homonuclear couplings of similar size. Here we present a real-time J-upscaled HSQMBC, which allows the measurement of heteronuclear coupling constants even if they are hidden in the signal linewidth of a regular spectrum. PMID:27183090
Kjaer, Hanna; Nielsen, Monia R; Pagola, Gabriel I; Ferraro, Marta B; Lazzeretti, Paolo; Sauer, Stephan P A
2012-09-01
In this article, we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the nuclear magnetic resonance (NMR) indirect nuclear spin-spin coupling constant with respect to an external electric field and play an important role for both chiral discrimination and solvation effects on NMR coupling constants. In this study, we illustrate the effects of one-electron basis sets and electron correlation both at the level of density functional theory as well as second-order polarization propagator approximation for the small molecule hydrogen peroxide, which allowed us to perform calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We find a systematic but rather slow convergence with the one-electron basis set and that augmentation functions are required. We observe also large and nonsystematic correlation effects with significant differences between the density functional and wave function theory methods. PMID:22618604
Kutateladze, Andrei G; Mukhina, Olga A
2014-09-01
Spin-spin coupling constants in (1)H NMR carry a wealth of structural information and offer a powerful tool for deciphering molecular structures. However, accurate ab initio or DFT calculations of spin-spin coupling constants have been very challenging and expensive. Scaling of (easy) Fermi contacts, fc, especially in the context of recent findings by Bally and Rablen (Bally, T.; Rablen, P. R. J. Org. Chem. 2011, 76, 4818), offers a framework for achieving practical evaluation of spin-spin coupling constants. We report a faster and more precise parametrization approach utilizing a new basis set for hydrogen atoms optimized in conjunction with (i) inexpensive B3LYP/6-31G(d) molecular geometries, (ii) inexpensive 4-31G basis set for carbon atoms in fc calculations, and (iii) individual parametrization for different atom types/hybridizations, not unlike a force field in molecular mechanics, but designed for the fc's. With the training set of 608 experimental constants we achieved rmsd <0.19 Hz. The methodology performs very well as we illustrate with a set of complex organic natural products, including strychnine (rmsd 0.19 Hz), morphine (rmsd 0.24 Hz), etc. This precision is achieved with much shorter computational times: accurate spin-spin coupling constants for the two conformers of strychnine were computed in parallel on two 16-core nodes of a Linux cluster within 10 min. PMID:25158224
NASA Astrophysics Data System (ADS)
Houriez, Céline; Ferré, Nicolas; Masella, Michel; Siri, Didier
2008-06-01
We present a combined theoretical approach based on analyzing molecular dynamics trajectories (at the nanosecond scale) generated by use of classical polarizable force fields and on quantum calculations to compute averaged hyperfine coupling constants. That method is used to estimate the constant of a prototypical nitroxide: the dimethylnitroxide. The molecule is embedded during the simulations in a cubic box containing about 500 water molecules and the molecular dynamics is generated using periodic conditions. Once the trajectories are achieved, the nitroxide and its first hydration shell molecules are extracted, and the coupling constants are computed by considering the latter aggregates by means of quantum computations. However, all the water molecules of the bulk are also accounted for during those computations by means of the electrostatic potential fitted method. Our results exhibit that in order to predict accurate and reliable coupling constants, one needs to describe carefully the out-of-plane motion of the nitroxide nitrogen and to sample trajectories with a time interval of 400 fs at least to generate an uncorrelated large set of nitroxide structures. Compared to Car-Parrinello molecular dynamics techniques, our approach can be used readily to compute hyperfine coupling constants of large systems, such as nitroxides of great size interacting with macromolecules such as proteins or polymers.
Houriez, Céline; Ferré, Nicolas; Masella, Michel; Siri, Didier
2008-06-28
We present a combined theoretical approach based on analyzing molecular dynamics trajectories (at the nanosecond scale) generated by use of classical polarizable force fields and on quantum calculations to compute averaged hyperfine coupling constants. That method is used to estimate the constant of a prototypical nitroxide: the dimethylnitroxide. The molecule is embedded during the simulations in a cubic box containing about 500 water molecules and the molecular dynamics is generated using periodic conditions. Once the trajectories are achieved, the nitroxide and its first hydration shell molecules are extracted, and the coupling constants are computed by considering the latter aggregates by means of quantum computations. However, all the water molecules of the bulk are also accounted for during those computations by means of the electrostatic potential fitted method. Our results exhibit that in order to predict accurate and reliable coupling constants, one needs to describe carefully the out-of-plane motion of the nitroxide nitrogen and to sample trajectories with a time interval of 400 fs at least to generate an uncorrelated large set of nitroxide structures. Compared to Car-Parrinello molecular dynamics techniques, our approach can be used readily to compute hyperfine coupling constants of large systems, such as nitroxides of great size interacting with macromolecules such as proteins or polymers. PMID:18601346
NASA Astrophysics Data System (ADS)
Okubo, Noriaki
1982-02-01
93Nb NQR spectrum in NbCl5 has been investigated from 4.2 K to 480 K. The coupling constant shows an unusual positive temperature dependence at low temperatures. The EFG tensor is calculated with the d2sp3 octahedral bond functions. The experimental data are analysed in terms of the contributions from the σ- and π-bonds. It is shown that the positive temperature dependence can be explained by the pπ-dπ bond mechanism. The theory is also applied to the related compounds and the consistency with the analysis of the halogen coupling constants is shown.
Use of NOESY for estimation of coupling constants in the DNA backbone
NASA Astrophysics Data System (ADS)
Mukhopadhyay, N.; Majumdar, A.; Hosur, R. V.
1992-12-01
We demonstrate here the use of the two-dimensional NOESY technique for measurement of the most elusive coupling constants, J(H4'-H5'), J(H4'-H5″), J(H3'-H4') and J(H3'-P) in long DNA segments. The band selective BURP family of pulses has been used in the NOESY pulse sequence for achieving high resolution in the spectra and the coupling constants have been estimated by simulating cross-sections through H1'-H4' and H8-H3' cross-peaks in two illustrative cases.
Duck, I. )
1993-04-01
Second-order radiative corrections to the nucleon axial vector coupling constant from gluon, pion, and sigma meson exchange are calculated in the chiral soliton quark model. Many apparent processes are found not to contribute. The soliton is elastically decoupled from meson radiative corrections which are dominated by a gluon exchange contribution equivalent to a gluonic hybrid component of the nucleon. A 30% radiative reduction of the axial coupling strength is indicated.
Faber, Rasmus; Sauer, Stephan P. A.
2015-12-31
We present zero-point vibrational corrections to the indirect nuclear spin-spin coupling constants in ethyne, ethene, cyclopropene and allene. The calculations have been carried out both at the level of the second order polarization propagator approximation (SOPPA) employing a new implementation in the DALTON program, at the density functional theory level with the B3LYP functional employing also the Dalton program and at the level of coupled cluster singles and doubles (CCSD) theory employing the implementation in the CFOUR program. Specialized coupling constant basis sets, aug-cc-pVTZ-J, have been employed in the calculations. We find that on average the SOPPA results for both the equilibrium geometry values and the zero-point vibrational corrections are in better agreement with the CCSD results than the corresponding B3LYP results. Furthermore we observed that the vibrational corrections are in the order of 5 Hz for the one-bond carbon-hydrogen couplings and about 1 Hz or smaller for the other couplings apart from the one-bond carbon-carbon coupling (11 Hz) and the two-bond carbon-hydrogen coupling (4 Hz) in ethyne. However, not for all couplings lead the inclusion of zero-point vibrational corrections to better agreement with experiment.
NASA Astrophysics Data System (ADS)
Faber, Rasmus; Sauer, Stephan P. A.
2015-12-01
We present zero-point vibrational corrections to the indirect nuclear spin-spin coupling constants in ethyne, ethene, cyclopropene and allene. The calculations have been carried out both at the level of the second order polarization propagator approximation (SOPPA) employing a new implementation in the DALTON program, at the density functional theory level with the B3LYP functional employing also the Dalton program and at the level of coupled cluster singles and doubles (CCSD) theory employing the implementation in the CFOUR program. Specialized coupling constant basis sets, aug-cc-pVTZ-J, have been employed in the calculations. We find that on average the SOPPA results for both the equilibrium geometry values and the zero-point vibrational corrections are in better agreement with the CCSD results than the corresponding B3LYP results. Furthermore we observed that the vibrational corrections are in the order of 5 Hz for the one-bond carbon-hydrogen couplings and about 1 Hz or smaller for the other couplings apart from the one-bond carbon-carbon coupling (11 Hz) and the two-bond carbon-hydrogen coupling (4 Hz) in ethyne. However, not for all couplings lead the inclusion of zero-point vibrational corrections to better agreement with experiment.
The Relativistic Effects on the Carbon-Carbon Coupling Constants Mediated by a Heavy Atom.
Wodyński, Artur; Malkina, Olga L; Pecul, Magdalena
2016-07-21
The (2)JCC, (3)JCC, and (4)JCC spin-spin coupling constants in the systems with a heavy atom (Cd, In, Sn, Sb, Te, Hg, Tl, Pb, Bi, and Po) in the coupling path have been calculated by means of density functional theory. The main goal was to estimate the relativistic effects on spin-spin coupling constants and to explore the factors which may influence them, including the nature of the heavy atom and carbon hybridization. The methods applied range, in order of reduced complexity, from the Dirac-Kohn-Sham (DKS) method (density functional theory with four-component Dirac-Coulomb Hamiltonian), through DFT with two- and one-component zeroth-order regular approximation (ZORA) Hamiltonians, to scalar effective core potentials (ECPs) with the nonrelativistic Hamiltonian. The use of DKS and ZORA methods leads to very similar results, and small-core ECPs of the MDF and MWB variety reproduce correctly the scalar relativistic effects. Scalar relativistic effects usually are larger than the spin-orbit coupling effects. The latter tend to influence the most the coupling constants of the sp(3)-hybridized carbon atoms and in compounds of the p-block heavy atoms. Large spin-orbit coupling contributions for the Po compounds are probably connected with the inverse of the lowest triplet excitation energy. PMID:27177252
NASA Astrophysics Data System (ADS)
Rogatko, Marek
2016-03-01
The uniqueness of a static asymptotically flat photon sphere for a static black hole solution in the Einstein-Maxwell-dilaton theory with an arbitrary coupling constant is proposed. Using the conformal positive energy theorem, we show that the dilaton photon sphere subject to the nonextremality condition constitutes a cylinder over a topological sphere.
[Effect of pressure on electron-phonon coupling constants of all-trans-beta-carotene].
Sun, Mei-Jiao; Wang, Kai; Xu, Sheng-Nan; Qu, Guan-Nan; Li, Shuo; Sun, Cheng-Lin; Zhou, Mi; Li, Zuo-Wei
2014-05-01
The present paper cited that R Tubino and other people introduced a kind of electron-phonon coupling constants with dimension, which can establish the relation with the Huang-Rhys factor and calculate the electron-phonon coupling constants of every C-C bond vibration mode. There are many reports about the visible absorption and Raman spectra of all-trans-beta-carotene with pressure. But the study about the Raman scattering cross section and the Huang-Rhys factor with pressure have not been reported now. Visible absorption and Raman spectra of all-trans-beta-carotene were measured in carbon disulfide in the pressure range from 0. 04 to 0. 60 GPa. The results indicated that the visible absorption spectra of beta-carotene in nonpolar solvent carbon disulfide are red-shifted with pressure increasing, but the frequency shifts towards higher frequencies in the Raman spectra, the Raman scattering cross section decreases, Huang-Rhys factor increases, and the electron-phonon coupling constants of CC bond vibration modes increase. The mechanism is that all-trans-beta-carotene caused by compression and a decrease in the structurally ordered properties of the molecules leads to narrow energy gap of the pi, shortens effective conjugation length, hinders delocalization of pi-electron, decreases the Raman scattering cross section, and increases the Huang-Rhys factor and the electron-phonon coupling constants. PMID:25095427
A QCDSR calculation for the {phi}D{sub s}D{sub s} coupling constant
Rodrigues, B. O.; Chiapparini, M.; Bracco, M. E.
2013-03-25
In this work, we use the QCD Sum Rules (QCDSR) technique to obtain informations about the strong coupling constant of the three meson vertex {phi}D{sub s}D{sub s}. The calculation is done for the case where the {phi} meson is considered off-shell.
The B{sub s}B*K coupling constant using QCDSR
Cerqueira, A. Jr.; Rodrigues, B. O.; Bracco, M. E.
2013-03-25
In this work we evaluate the coupling constant for the vertex B{sub s}B*K by the QCD Sum Rules. The result was obtained using the heaviest particle off shell of this vertex, the B{sub s} meson, and the lightest particle off shell, the K meson.
The variation of the fine-structure constant from disformal couplings
NASA Astrophysics Data System (ADS)
van de Bruck, Carsten; Mifsud, Jurgen; Nunes, Nelson J.
2015-12-01
We study a theory in which the electromagnetic field is disformally coupled to a scalar field, in addition to a usual non-minimal electromagnetic coupling. We show that disformal couplings modify the expression for the fine-structure constant, α. As a result, the theory we consider can explain the non-zero reported variation in the evolution of α by purely considering disformal couplings. We also find that if matter and photons are coupled in the same way to the scalar field, disformal couplings itself do not lead to a variation of the fine-structure constant. A number of scenarios are discussed consistent with the current astrophysical, geochemical, laboratory and the cosmic microwave background radiation constraints on the cosmological evolution of α. The models presented are also consistent with the current type Ia supernovae constraints on the effective dark energy equation of state. We find that the Oklo bound in particular puts strong constraints on the model parameters. From our numerical results, we find that the introduction of a non-minimal electromagnetic coupling enhances the cosmological variation in α. Better constrained data is expected to be reported by ALMA and with the forthcoming generation of high-resolution ultra-stable spectrographs such as PEPSI, ESPRESSO, and ELT-HIRES. Furthermore, an expected increase in the sensitivity of molecular and nuclear clocks will put a more stringent constraint on the theory.
NASA Astrophysics Data System (ADS)
Choi, Jun-Ho; Cho, Minhaeng
2013-05-01
The Hessian matrix reconstruction method initially developed to extract the basis mode frequencies, vibrational coupling constants, and transition dipoles of the delocalized amide I, II, and III vibrations of polypeptides and proteins from quantum chemistry calculation results is used to obtain those properties of delocalized O-H stretch modes in liquid water. Considering the water symmetric and asymmetric O-H stretch modes as basis modes, we here develop theoretical models relating vibrational frequencies, transition dipoles, and coupling constants of basis modes to local water configuration and solvent electric potential. Molecular dynamics simulation was performed to generate an ensemble of water configurations that was in turn used to construct vibrational Hamiltonian matrices. Obtaining the eigenvalues and eigenvectors of the matrices and using the time-averaging approximation method, which was developed by the Skinner group, to calculating the vibrational spectra of coupled oscillator systems, we could numerically simulate the O-H stretch IR spectrum of liquid water. The asymmetric line shape and weak shoulder bands were quantitatively reproduced by the present computational procedure based on vibrational exciton model, where the polarization effects on basis mode transition dipoles and inter-mode coupling constants were found to be crucial in quantitatively simulating the vibrational spectra of hydrogen-bond networking liquid water.
Calculation of nuclear spin-spin coupling constants using frozen density embedding
Götz, Andreas W.; Autschbach, Jochen; Visscher, Lucas
2014-03-14
We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.
Constant-coupling approximation study of spin-1 Blume-Capel model
NASA Astrophysics Data System (ADS)
Ekiz, Cesur
2016-07-01
In this paper, the equilibrium properties of spin-1 Blume-Capel model are studied by using constant-coupling approximation. The formulation is based on developed by Obokata and Oguchi method, where the dependence upon the thermodynamic variables is determined by a set of two-couple nonlinear algebraic equations. The temperature dependence of the order parameters is examined to characterize the nature (continuous or discontinuous) of the phase transitions and to obtain the metastable and unstable branches. For the system, the effect of the uniaxial anisotropy parameter to phase transitions and stable, metastable and unstable states is discussed on the simple cubic lattice with the coordination number z = 6.
Shakib, Farnaz; Hanna, Gabriel
2016-07-12
In this work, we derive a general mixed quantum-classical formula for calculating thermal proton-coupled electron-transfer (PCET) rate constants, starting from the time integral of the quantum flux-flux correlation function. This formula allows for the direct simulation of PCET reaction dynamics via the mixed quantum-classical Liouville approach. Owing to the general nature of the derivation, this formula does not rely on any prior mechanistic assumptions and can be applied across a wide range of electronic and protonic coupling regimes. To test the validity of this formula, we applied it to a reduced model of a condensed-phase PCET reaction. Good agreement with the numerically exact rate constant is obtained, demonstrating the accuracy of our formalism. We believe that this approach constitutes a solid foundation for future investigations of the rates and mechanisms of a wide range of PCET reactions. PMID:27232936
NASA Astrophysics Data System (ADS)
Bezerra, V. B.; Klimchitskaya, G. L.; Mostepanenko, V. M.; Romero, C.
2014-09-01
We obtain stronger laboratory constraints on the coupling constants of axion-like particles to nucleons from measurements of the normal and lateral Casimir forces between sinusoidally corrugated surfaces of a sphere and a plate. For this purpose, the normal and lateral additional forces arising in the experimental configurations due to the two-axion exchange between protons and neutrons are calculated. Our constraints following from measurements of the normal and lateral Casimir forces are stronger than the laboratory constraints reported so far for masses of axion-like particles larger than 11 and 8 eV, respectively. A comparison between various laboratory constraints on the coupling constants of axion-like particles to nucleons obtained from the magnetometer measurements, Eötvos- and Cavendish-type experiments, and from the Casimir effect is performed over the wide range of masses of axion-like particles from 10-10 to 20 eV.
NASA Astrophysics Data System (ADS)
Sicilia, E.; de Luca, G.; Chiodo, S.; Russo, N.; Calaminici, P.; Koster, A. M.; Jug, K.
Density functional calculations of the electric field gradient tensor at the nitrogen nucleus in 13 test molecules, containing 14 nitrogen sites, have been performed using the linear combination of Gaussian-type orbital Kohn-Sham density functional theory (LCGTO-KSDFT) approach. Local and gradient corrected functionals were used for all-electron calculations. All the molecular structures were optimized at their respective levels of theory with extended basis sets. Calibrated 14N nuclear quadrupole moments were obtained through a fitting procedure between calculated electric field gradients and experimental nuclear quadrupole coupling constants of the test set of molecules for each basis set and functional considered. With these calibrated 14N nuclear quadrupole moments, the nuclear quadrupole coupling constants of the following selected systems were determined: fluoromethylisonitrile, pyridine, pyrrole, imadazole, pyrazole, 1,8-bis(dimethyl-amino)naphthalene, cyclotetramethylenetetranitramine, cocaine and heroin.
Novel isochronous N-body problems featuring N arbitrary rational coupling constants
NASA Astrophysics Data System (ADS)
Calogero, F.
2016-07-01
A novel class of N-body problems is identified, with N an arbitrary positive integer (N ≥ 2). These models are characterized by Newtonian ("accelerations equal forces") equations of motion describing N equal point-particles moving in the complex z-plane. These highly nonlinear equations feature N arbitrary coupling constants, yet they can be solved by algebraic operations and if all the N coupling constants are real and rational the corresponding N-body problem is isochronous: its generic solutions are all completely periodic with an overall period T independent of the initial data (but many solutions feature subperiods T/p with p integer). It is moreover shown that these models are Hamiltonian.
J(Si,H) Coupling Constants in Nonclassical Transition-Metal Silane Complexes.
Scherer, Wolfgang; Meixner, Petra; Batke, Kilian; Barquera-Lozada, José E; Ruhland, Klaus; Fischer, Andreas; Eickerling, Georg; Eichele, Klaus
2016-09-12
We will outline that the sign and magnitude of J(Si,H) coupling constants provide a highly sensitive tool to measure the extent of Si-H bond activation in nonclassical silane complexes. Up to now, this structure-property relationship was obscured by erroneous J(Si,H) sign determinations in the literature. These new findings also help to identify the salient control parameters of the Si-H bond activation process in nonclassical silane complexes. PMID:27503583
Strong coupling constants of heavy baryons with light mesons in QCD
Aliev, T. M.; Azizi, K.; Savci, M.
2012-10-23
The strong coupling constants of the heavy spin-1/2 and spin-3/2 baryons with light pseudoscalar and vector mesons are calculated in the framework of the light cone QCD sum rules. Using the symmetry arguments, some structure independent relations among different correlation functions are obtained. It is shown that all possible transitions are described by only one invariant function, whose explicit expression is structure dependent.
14N Chemical Shifts and Quadrupole Coupling Constants of Inorganic Nitrates
NASA Astrophysics Data System (ADS)
Marburger, Simon P.; Fung, B. M.; Khitrin, A. K.
2002-02-01
The isotropic chemical shift and the nuclear quadrupole coupling constant for 14N were obtained for 14 inorganic nitrates by solid-state MAS NMR measurements at two different field strengths, 9.4 and 11.7 T. The compounds studied were polycrystalline powders of AgNO3, Al(NO3)3, Ba(NO3)2, Ca(NO3)2, CsNO3, KNO3, LiNO3, Mg(NO3)2, NaNO3, Pb(NO3)2, RbNO3, Sr(NO3)2, Th(NO3)4·4H2O, and UO2(NO3)2·3H2O. Even though the spectra show broadening due to 14N quadrupole interactions, linewidths of a few hundred hertz and a good signal-to-noise ratio were achieved. From the position of the central peaks at the two fields, the chemical shifts and the nuclear quadrupole coupling constants were calculated. The chemical shifts for all compounds studied range from 282 to 342 ppm with respect to NH4Cl. The nuclear quadrupole coupling constants range from 429 kHz for AgNO3 to 993 kHz for LiNO3. These data are compared with those available in the literature.
Vibrational Averaging of the Isotropic Hyperfine Coupling Constants for the Methyl Radical
NASA Astrophysics Data System (ADS)
Adam, Ahmad; Jensen, Per; Yachmenev, Andrey; Yurchenko, Sergei N.
2014-06-01
Electronic contributions to molecular properties are often considered as the major factor and usually reported in the literature without ro-vibrational corrections. However, there are many cases where the nuclear motion contributions are significant and even larger than the electronic contribution. In order to obtain accurate theoretical predictions, nuclear motion effects on molecular properties need to be taken into account. The computed isotropic hyperfine coupling constants for the nonvibrating methyl radical CH_3 are far from the experimental values. For CH_3, we have calculated the vibrational-state-dependence of the isotropic hyperfine coupling constant in the electronic ground state. The vibrational wavefunctions used in the averaging procedure were obtained variationally with the TROVE program. Analytical representations for the potential energy surfaces and the hyperfine coupling constant surfaces are obtained in least-squares fitting procedures. Thermal averaging has been carried out for molecules in thermal equilibrium, i.e., with Boltzmann-distributed populations. The calculation methods and the results will be discussed in detail.
Cosmological dynamics with non-minimally coupled scalar field and a constant potential function
NASA Astrophysics Data System (ADS)
Hrycyna, Orest; Szydłowski, Marek
2015-11-01
Dynamical systems methods are used to investigate global behaviour of the spatially flat Friedmann-Robertson-Walker cosmological model in gravitational theory with a non-minimally coupled scalar field and a constant potential function. We show that the system can be reduced to an autonomous three-dimensional dynamical system and additionally is equipped with an invariant manifold corresponding to an accelerated expansion of the universe. Using this invariant manifold we find an exact solution of the reduced dynamics. We investigate all solutions for all admissible initial conditions using theory of dynamical systems to obtain a classification of all evolutional paths. The right-hand sides of the dynamical system depend crucially on the value of the non-minimal coupling constant therefore we study bifurcation values of this parameter under which the structure of the phase space changes qualitatively. We found a special bifurcation value of the non-minimal coupling constant which is distinguished by dynamics of the model and may suggest some additional symmetry in matter sector of the theory.
Sutter, Kiplangat; Truflandier, Lionel A; Autschbach, Jochen
2011-06-01
Solvent effects on J((195)Pt-(15)N) one-bond nuclear spin-spin coupling constants (J(PtN)) of cisplatin [cis-diamminedichloroplatinum(II)] and three cisplatin derivatives are investigated using a combination of density functional theory (DFT) based ab initio molecular dynamics (aiMD) and all-electron relativistic DFT NMR calculations employing the two-component relativistic zeroth-order regular approximation (ZORA). Good agreement with experiment is obtained when explicit solvent molecules are considered and when the computations are performed with a hybrid functional. Spin-orbit coupling causes only small effects on J(PtN) . Key factors contributing to the magnitude of coupling constants are elucidated, with the most significant being the presence of solvent as well as the quality of the density functional and basis set combination. The solvent effects are of the same magnitude as J(PtN) calculated for gas-phase geometries. However, the trends of J(PtN) among the complexes are already present in the gas phase. Results obtained with a continuum solvent model agree quite well with the aiMD results, provided that the Pt solvent-accessible radius is carefully chosen. The aiMD results support the existence of a partial hydrogen-bond-like inverse-hydration-type interaction affording a weak (1)J(Pt⋅⋅⋅H(w)) coupling between the complexes and the coordinating water molecule. PMID:21381179
NASA Astrophysics Data System (ADS)
Bezerra, V. B.; Klimchitskaya, G. L.; Mostepanenko, V. M.; Romero, C.
2016-08-01
We propose an experiment for measuring the effective Casimir pressure between two parallel silicon carbide (SiC) plates with aligned nuclear spins. The prospective constraints on an axion-neutron coupling constant for both hadronic and grand unified theory (GUT) axions are calculated using the process of one-axion exchange. For this purpose, a general expression for the additional pressure arising between two polarized plates due to the exchange of one axion between their constituent fermions is derived. We demonstrate that only the polarization component perpendicular to the plates contributes to the pressure. The obtained pressure can be both repulsive and attractive depending on whether the polarizations of both plates are unidirectional or directed in opposite directions. It is shown that although the constraints on an axion-electron coupling obtained in the case of magnetized plates are not competitive, the constraints on an axion-neutron coupling found for plates with polarized nuclear spins are of the same order of magnitude as those obtained previously for the GUT axions alone using the process of two-axion exchange. The proposed experiment allows us also to strengthen the presently known constraints on the axion-neutron coupling constants of GUT axions by using both processes of one- and two-axion exchange.
Temperature dependence of 13C 1H one-bond coupling constants of methyl groups in plastic crystals
NASA Astrophysics Data System (ADS)
Aksnes, Dagfinn W.; Balevicius, Vytautas J.; Kimtys, Liudvikas L.
The temperature dependence of the one-bond 13C 1H coupling constant of the methyl groups in pivalic acid, tert-butyl chloride and hexamethylethane has been studied in the liquid and plastic crystalline phases. A steady decrease in the coupling constant with falling temperature in the plastic crystalline phase has been observed for these organic solids. A maximum change in the 13C 1H coupling constant of 25 Hz has been found after deduction of the effect of overlap of the broadened lines in the methyl quartet. The CNDO/2 calculations indicate that the temperature dependence of the coupling constant is not caused by intramolecular transitions. The significant reduction of the 13C 1H coupling constant is largely attributed to intramolecular dipole-dipole interactions due to a slight anisotropic tumbling of the molecules in the plastic phase.
Relativistic DFT Calculation of (119)Sn Chemical Shifts and Coupling Constants in Tin Compounds.
Bagno, Alessandro; Casella, Girolamo; Saielli, Giacomo
2006-01-01
The nuclear shielding and spin-spin coupling constants of (119)Sn in stannane, tetramethylstannane, methyltin halides Me4-nSnXn (X = Cl, Br, I; n = 1-3), tin halides, and some stannyl cations have been investigated computationally by DFT methods and Slater all-electron basis sets, including relativistic effects by means of the zeroth order regular approximation (ZORA) method up to spin-orbit coupling. Calculated (119)Sn chemical shifts generally correlate well with experimental values, except when several heavy halogen atoms, especially iodine, are bound to tin. In such cases, calculated chemical shifts are almost constant at the scalar (spin-free) ZORA level; only at the spin-orbit level is a good correlation, which holds for all compounds examined, attained. A remarkable "heavy-atom effect", analogous to that observed for analogous alkyl halides, is evident. The chemical shift of the putative stannyl cation (SnH3(+)) has also been examined, and it is concluded that the spectrum of the species obtained in superacids is inconsistent with a simple SnH3(+) structure; strong coordination to even weak nucleophiles such as FSO3H leads to a very satisfactory agreement. On the contrary, the calculated (119)Sn chemical shift of the trimesitylstannyl cation is in very good agreement with the experimental value. Coupling constants between (119)Sn and halogen nuclei are also well-modeled in general (taking into account the large uncertainties in the experimental values); relativistic spin-orbit effects are again quite evident. Couplings to (13)C and (1)H also fall, on the average, on the same correlation line, but individual values show a significant deviation from the expected unit slope. PMID:26626377
NASA Astrophysics Data System (ADS)
Rusakova, I. L.; Rusakov, Yu Yu; Krivdin, L. B.
2016-04-01
The theoretical grounds of the modern relativistic methods for quantum chemical calculation of spin–spin coupling constants in nuclear magnetic resonance spectra are considered. Examples and prospects of application of relativistic calculations of these constants in the structural studies of organic and heteroorganic compounds are discussed. Practical recommendations on relativistic calculations of spin–spin coupling constants using the available software are given. The bibliography includes 622 references.
Rotational Spectroscopy of HB 33S: The Quadrupole Coupling Constant of 33S in Thioborine
NASA Astrophysics Data System (ADS)
Bizzocchi, L.; Degli Esposti, C.; Dore, L.
2002-10-01
The unstable HBS molecule has been produced in the gas phase by a high-temperature reaction between crystalline boron and hydrogen sulfide. Ground state rotational spectra have been observed in the millimeter-wave region, from 75 to 460 GHz, for the previously unobserved H 11B 33S and H 10B 33S isotopic species. The analysis of the hyperfine structure produced by the 10/11B and 33S nuclear spins in the low- J rotational transitions has yielded the first evaluation of the quadrupole coupling constant of 33S in the thioborine molecule, which was 6.361(15) MHz in H 11B 33S and 6.329(17) MHz in H 10B 33S. In addition, further measurements have been performed for the most abundant isotopomers H 10/11B 32/34S, for which improved values of rotational, centrifugal, and hyperfine structure constants have been determined.
Analytic and 'frozen' coupling constants in QCD up to NNLO from DIS data
Kotikov, A. V.; Krivokhizhin, V. G. Shaikhatdenov, B. G.
2012-04-15
Deep inelastic scattering data on the F{sub 2} structure function provided by the BCDMS, SLAC, and NMC Collaborations are analyzed in the nonsinglet approximation with the analytic and 'frozen' modifications of the strong-coupling constant featuring no unphysical singularity (the Landau pole). Improvement of agreement between theory and experiment, with respect to the case of the standard perturbative definition of {alpha}{sub s} considered recently, is observed and the higher-twist terms are shown to reduce at the next-to-next-to-leading order accuracy thus confirming earlier studies.
Identification of bulk coupling constant in higher spin/ABJ correspondence
NASA Astrophysics Data System (ADS)
Honda, Masazumi
2015-08-01
We study the conjectured duality between the Vasiliev higher spin theory on AdS 4 and 3d superconformal Chern-Simons matter theory known as the ABJ theory. We discuss how the parameters in the ABJ theory should be related to the bulk coupling constant in the Vasiliev theory. For this purpose, we compute two-point function of stress tensor in the ABJ theory by using supersymmmetry localization. Our result justifies the proposal by [13] and determine the unknown coefficient in the previous work.
Energy Loss of Heavy Quarks in a QGP with a Running Coupling Constant Approach
NASA Astrophysics Data System (ADS)
Gossiaux, P. B.; Aichelin, J.
2009-11-01
We show that the effective running coupling constant, α, and the effective regulator, κm˜D2, which we used recently to calculate the energy loss, dEdx, and the elliptic flow, v, of heavy quarks in an expanding quark gluon plasma plasma (QGP) [P. B. Gossiaux and J. Aichelin, Phys. Rev. C78, 014904 (2008), [arXiv:0802.2525], P. B. Gossiaux and J. Aichelin, J. Phys. G36 (2009) 064028, [arXiv:0901.2462], P. B. Gossiaux, R. Bierkandt and J. Aichelin, Phys. Rev. C79 (2009) 044906 [arXiv:0901.0946
Viesser, Renan V; Ducati, Lucas C; Autschbach, Jochen; Tormena, Cláudio F
2016-08-24
The dependence of the magnitude and sign of (3)JHFF on the bond angle in fluoro-cycloalkene compounds is evaluated by electronic structure calculations using different levels of theory, viz. DFT, SOPPA(CCSD) and SOPPA(CC2). Localized molecular orbital contributions to (3)JHFF are analyzed to assess which orbitals are responsible for (3)JHFF and which are the most important coupling transmission mechanisms for each compound. Fluoro-ethylene is used as a model system to evaluate the dependence of the (3)JHFF coupling constant on the angle between the σCα-F and σCα'-HF vectors. Through-space and hyperconjugative transmission pathways and ring strain are identified as responsible for the opposite trend between (3)JHFF and bond angle, and for the negative signs obtained for the two molecules, respectively. One of the fluorine lone pairs, σCα'-HF, σCα-F, σCα'-Cβ' bonding orbitals and the σ*Cα-F antibonding orbital are involved in the J-coupling pathways, according to analyses of pairwise-steric and hyperconjugative energies. PMID:27526856
Stalnaker, Jason E.; Mbele, Vela; Gerginov, Vladislav; Fortier, Tara M.; Diddams, Scott A.; Hollberg, Leo; Tanner, Carol E.
2010-04-15
We report measurements of absolute transition frequencies and hyperfine coupling constants for the 8S{sub 1/2}, 9S{sub 1/2}, 7D{sub 3/2}, and 7D{sub 5/2} states in {sup 133}Cs vapor. The stepwise excitation through either the 6P{sub 1/2} or 6P{sub 3/2} intermediate state is performed directly with broadband laser light from a stabilized femtosecond laser optical-frequency comb. The laser beam is split, counterpropagated, and focused into a room-temperature Cs vapor cell. The repetition rate of the frequency comb is scanned and we detect the fluorescence on the 7P{sub 1/2,3/2{yields}}6S{sub 1/2} branches of the decay of the excited states. The excitations to the different states are isolated by the introduction of narrow-bandwidth interference filters in the laser beam paths. Using a nonlinear least-squares method we find measurements of transition frequencies and hyperfine coupling constants that are in agreement with other recent measurements for the 8S state and provide improvement by 2 orders of magnitude over previously published results for the 9S and 7D states.
Inclusive jet cross section and strong coupling constant measurements at CMS
NASA Astrophysics Data System (ADS)
Cerci, Salim
2016-03-01
The probes which are abundantly produced in high energetic proton-proton (pp) collisions at the LHC are called jets. Events with jets can be described by Quantum Chromodynamics (QCD) in terms of parton-parton scattering. The inclusive jet cross section in pp collision is the fundamental quantity which can be measured and predicted within the framework of perturbative QCD (pQCD). The strong coupling constant αS which can be determined empirically in the limit of massless quarks, is the single parameter in QCD. The jet measurements can also be used to determine strong coupling constant αS and parton density functions (PDFs). The recent jet measurements which are performed with the data collected by the CMS detector at different center-of-mass energies and down to very low transverse momentum pT are presented. The measurements are compared to Monte Carlo predictions and perturbative calculations up to next-to-next-to leading order. Finally, the precision jet measurements give further insight into the QCD dynamics.
Sundu, H.; Suengue, J. Y.; Sahin, S.; Yinelek, N.; Azizi, K.
2011-06-01
The strong coupling constants, g{sub D{sub sDK{sub 0}{sup *}, g{sub B{sub sBK{sub 0}{sup *}, g{sub D{sub s}{sup *}{sub DK}}}}}}, g{sub B{sub s}{sup *}{sub BK}}, g{sub D{sub s}{sup *}{sub DK{sub 1}}} and g{sub B{sub s}{sup *}{sub BK{sub 1}}}, where K{sub 0}{sup *}, K and K{sub 1} are scalar, pseudoscalar, and axial-vector kaon mesons, respectively, are calculated in the framework of three-point QCD sum rules. In particular, the correlation functions of the considered vertices when both B(D) and K{sub 0}{sup *}(K)(K{sub 1}) mesons are off shell are evaluated. In the case of K{sub 1}, which is either K{sub 1}(1270) or K{sub 1}(1400), the mixing between these two states are also taken into account. A comparison of the obtained result with the existing prediction on g{sub D{sub s}{sup *}{sub DK}} as the only coupling constant among the considered vertices, previously calculated in the literature, is also made.
Strauch, Matthias; Bonsa, Anne-Marie; Golub, Benjamin; Overbeck, Viviane; Michalik, Dirk; Paschek, Dietmar; Ludwig, Ralf
2016-07-21
We describe a method for the accurate determination of deuteron quadrupole coupling constants χD for N-D bonds in triethylammonium-based protic ionic liquids (PILs). This approach was first introduced by Wendt and Farrar for O-D bonds in molecular liquids, and is based on the linear relationship between the deuteron quadrupole coupling constants χD, and the proton chemical shifts δ(1)H, as obtained from DFT calculated properties in differently sized clusters of the compounds. Thus the measurement of δ(1)H provides an accurate estimate for χD, which can then be used for deriving reorientational correlation-times τND, by means of NMR deuteron quadrupole relaxation time measurements. The method is applied to pure PILs including differently strong interacting anions. The obtained χD values vary between 152 and 204 kHz, depending on the cation-anion interaction strength, intensified by H-bonding. We find that considering dispersion corrections in the DFT-calculations leads to only slightly decreasing χD values. The determined reorientational correlation times indicate that the extreme narrowing condition is fulfilled for these PILs. The τc values along with the measured viscosities provide an estimate for the volume/size of the clusters present in solution. In addition, the correlation times τc, and the H-bonded aggregates were also characterized by molecular dynamics (MD) simulations. PMID:27067640
NASA Astrophysics Data System (ADS)
Cheng, Chi Y.; Ryley, Matthew S.; Peach, Michael J. G.; Tozer, David J.; Helgaker, Trygve; Teale, Andrew M.
2015-07-01
The Tamm-Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree-Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In addition to simplifying the resulting response equations, the TDA has been shown to significantly improve the calculation of triplet excitation energies in these theories, largely overcoming issues associated with triplet instabilities of the underlying reference wave functions. Here, we examine the application of the TDA to the calculation of another response property involving triplet perturbations, namely the indirect nuclear spin-spin coupling constant. Particular attention is paid to the accuracy of the triplet spin-dipole and Fermi-contact components. The application of the TDA in HF calculations leads to vastly improved results. For DFT calculations, the TDA delivers improved stability with respect to geometrical variations but does not deliver higher accuracy close to equilibrium geometries. These observations are rationalised in terms of the ground- and excited-state potential energy surfaces and, in particular, the severity of the triplet instabilities associated with each method. A notable feature of the DFT results within the TDA is their similarity across a wide range of different functionals. The uniformity of the TDA results suggests that some conventional evaluations may exploit error cancellations between approximations in the functional forms and those arising from triplet instabilities. The importance of an accurate treatment of correlation for evaluating spin-spin coupling constants is highlighted by this comparison.
New Limits on Coupling of Fundamental Constants to Gravity Using {sup 87}Sr Optical Lattice Clocks
Blatt, S.; Ludlow, A. D.; Campbell, G. K.; Thomsen, J. W.; Zelevinsky, T.; Boyd, M. M.; Ye, J.; Baillard, X.; Fouche, M.; Le Targat, R.; Brusch, A.; Lemonde, P.; Takamoto, M.; Hong, F.-L.; Katori, H.; Flambaum, V. V.
2008-04-11
The {sup 1}S{sub 0}-{sup 3}P{sub 0} clock transition frequency {nu}{sub Sr} in neutral {sup 87}Sr has been measured relative to the Cs standard by three independent laboratories in Boulder, Paris, and Tokyo over the last three years. The agreement on the 1x10{sup -15} level makes {nu}{sub Sr} the best agreed-upon optical atomic frequency. We combine periodic variations in the {sup 87}Sr clock frequency with {sup 199}Hg{sup +} and H-maser data to test local position invariance by obtaining the strongest limits to date on gravitational-coupling coefficients for the fine-structure constant {alpha}, electron-proton mass ratio {mu}, and light quark mass. Furthermore, after {sup 199}Hg{sup +}, {sup 171}Yb{sup +}, and H, we add {sup 87}Sr as the fourth optical atomic clock species to enhance constraints on yearly drifts of {alpha} and {mu}.
NASA Astrophysics Data System (ADS)
Okubo, Noriaki
1982-02-01
35Cl NQR spectrum in NbCl5 has been investigated from 4.2 K to 480 K. The lines of about 7 MHz have larger multiplicity and show positive temperature dependence in contrast to the usual negative one for the line of about 13 MHz. The former lines are further separated into two groups having different temperature dependences. The expressions for the chlorine coupling constant are derived according to Townes-Dailey’s method on the basis of the pπ-dπ bond. The NQR data are analysed and the lines are assigned to the axial, equatorial and bridging chlorine atoms in the Nb2Cl10 dimer. The theory is applied to other related compounds.
NASA Astrophysics Data System (ADS)
Elmi, F.; Hadipour, N. L.; Safinezhad, F.
2003-07-01
Nuclear quadrupole coupling constants, χs, for 17 chemical species are calculated. These are retroamide, N-hydroxamide, N-amino amide, thioamide, methylamine and complexes which amide generates with retroamide and other modified amides. The charge distributions around quadrupolar nuclei are most affected upon intermolecular hydrogen bond formations. χs of these nuclei are computed using ab initio calculations. Some of our findings for average values of χs of 2H, 14N and 17O in hydrogen bonds are 200.00 kHz, 4.40 MHz and 10.50 MHz, respectively. There is a fairly linear dependency between RO⋯H and the logarithm of 2H χs. This correlation is approximately linear for 17O and 14N nuclei.
Affolder, T; Akimoto, H; Akopian, A; Albrow, M G; Amaral, P; Amidei, D; Anikeev, K; Antos, J; Apollinari, G; Arisawa, T; Artikov, A; Asakawa, T; Ashmanskas, W; Azfar, F; Azzi-Bacchetta, P; Bacchetta, N; Bachacou, H; Bailey, S; de Barbaro, P; Barbaro-Galtieri, A; Barnes, V E; Barnett, B A; Baroiant, S; Barone, M; Bauer, G; Bedeschi, F; Belforte, S; Bell, W H; Bellettini, G; Bellinger, J; Benjamin, D; Bensinger, J; Beretvas, A; Berge, J P; Berryhill, J; Bhatti, A; Binkley, M; Bisello, D; Bishai, M; Blair, R E; Blocker, C; Bloom, K; Blumenfeld, B; Blusk, S R; Bocci, A; Bodek, A; Bokhari, W; Bolla, G; Bonushkin, Y; Bortoletto, D; Boudreau, J; Brandl, A; van den Brink, S; Bromberg, C; Brozovic, M; Brubaker, E; Bruner, N; Buckley-Geer, E; Budagov, J; Budd, H S; Burkett, K; Busetto, G; Byon-Wagner, A; Byrum, K L; Cabrera, S; Calafiura, P; Campbell, M; Carithers, W; Carlson, J; Carlsmith, D; Caskey, W; Castro, A; Cauz, D; Cerri, A; Chan, A W; Chang, P S; Chang, P T; Chapman, J; Chen, C; Chen, Y C; Cheng, M-T; Chertok, M; Chiarelli, G; Chirikov-Zorin, I; Chlachidze, G; Chlebana, F; Christofek, L; Chu, M L; Chung, Y S; Ciobanu, C I; Clark, A G; Colijn, A P; Connolly, A; Convery, M; Conway, J; Cordelli, M; Cranshaw, J; Cropp, R; Culbertson, R; Dagenhart, D; D'Auria, S; DeJongh, F; Dell'Agnello, S; Dell'Orso, M; Demers, S; Demortier, L; Deninno, M; Derwent, P F; Devlin, T; Dittmann, J R; Dominguez, A; Donati, S; Done, J; D'Onofrio, M; Dorigo, T; Eddy, N; Einsweiler, K; Elias, J E; Engels, E; Erbacher, R; Errede, D; Errede, S; Fan, Q; Fang, H-C; Feild, R G; Fernandez, J P; Ferretti, C; Field, R D; Fiori, I; Flaugher, B; Foster, G W; Franklin, M; Freeman, J; Friedman, J; Fukui, Y; Furic, I; Galeotti, S; Gallas, A; Gallinaro, M; Gao, T; Garcia-Sciveres, M; Garfinkel, A F; Gatti, P; Gay, C; Gerdes, D W; Giannetti, P; Giromini, P; Glagolev, V; Glenzinski, D; Gold, M; Goldstein, J; Gorelov, I; Goshaw, A T; Gotra, Y; Goulianos, K; Green, C; Grim, G; Gris, P; Groer, L; Grosso-Pilcher, C; Guenther, M; Guillian, G; Guimaraes da Costa, J; Haas, R M; Haber, C; Hahn, S R; Hall, C; Handa, T; Handler, R; Hao, W; Happacher, F; Hara, K; Hardman, A D; Harris, R M; Hartmann, F; Hatakeyama, K; Hauser, J; Heinrich, J; Heiss, A; Herndon, M; Hill, C; Hoffman, K D; Holck, C; Hollebeek, R; Holloway, L; Huffman, B T; Hughes, R; Huston, J; Huth, J; Ikeda, H; Incandela, J; Introzzi, G; Ivanov, A; Iwai, J; Iwata, Y; James, E; Jones, M; Joshi, U; Kambara, H; Kamon, T; Kaneko, T; Karr, K; Kartal, S; Kasha, H; Kato, Y; Keaffaber, T A; Kelley, K; Kelly, M; Khazins, D; Kikuchi, T; Kilminster, B; Kim, B J; Kim, D H; Kim, H S; Kim, M J; Kim, S B; Kim, S H; Kim, Y K; Kirby, M; Kirk, M; Kirsch, L; Klimenko, S; Koehn, P; Kondo, K; Konigsberg, J; Korn, A; Korytov, A; Kovacs, E; Kroll, J; Kruse, M; Kuhlmann, S E; Kurino, K; Kuwabara, T; Laasanen, A T; Lai, N; Lami, S; Lammel, S; Lancaster, J; Lancaster, M; Lander, R; Lath, A; Latino, G; LeCompte, T; Lee, A M; Lee, K; Leone, S; Lewis, J D; Lindgren, M; Liss, T M; Liu, J B; Liu, Y C; Litvintsev, D O; Lobban, O; Lockyer, N; Loken, J; Loreti, M; Lucchesi, D; Lukens, P; Lusin, S; Lyons, L; Lys, J; Madrak, R; Maeshima, K; Maksimovic, P; Malferrari, L; Mangano, M; Mariotti, M; Martignon, G; Martin, A; Matthews, J A J; Mayer, J; Mazzanti, P; McFarland, K S; McIntyre, P; McKigney, E; Menguzzato, M; Menzione, A; Merkel, P; Mesropian, C; Meyer, A; Miao, T; Miller, R; Miller, J S; Minato, H; Miscetti, S; Mishina, M; Mitselmakher, G; Miyazaki, Y; Moggi, N; Moore, E; Moore, R; Morita, Y; Moulik, T; Mulhearn, M; Mukherjee, A; Muller, T; Munar, A; Murat, P; Murgia, S; Nachtman, J; Nagaslaev, V; Nahn, S; Nakada, H; Nakano, I; Nelson, C; Nelson, T; Neu, C; Neuberger, D; Newman-Holmes, C; Ngan, C-Y P; Niu, H; Nodulman, L; Nomerotski, A; Oh, S H; Oh, Y D; Ohmoto, T; Ohsugi, T; Oishi, R; Okusawa, T; Olsen, J; Orejudos, W; Pagliarone, C; Palmonari, F; Paoletti, R; Papadimitriou, V; Partos, D; Patrick, J; Pauletta, G; Paulini, M; Paus, C; Pellett, D; Pescara, L; Phillips, T J; Piacentino, G; Pitts, K T; Pompos, A; Pondrom, L; Pope, G; Popovic, M; Prokoshin, F; Proudfoot, J; Ptohos, F; Pukhov, O; Punzi, G; Rakitine, A; Ratnikov, F; Reher, D; Reichold, A; Renton, P; Ribon, A; Riegler, W; Rimondi, F; Ristori, L; Riveline, M; Robertson, W J; Robinson, A; Rodrigo, T; Rolli, S; Rosenson, L; Roser, R; Rossin, R; Rott, C; Roy, A; Ruiz, A; Safonov, A; St Denis, R; Sakumoto, W K; Saltzberg, D; Sanchez, C; Sansoni, A; Santi, L; Sato, H; Savard, P; Schlabach, P; Schmidt, E E; Schmidt, M P; Schmitt, M; Scodellaro, L; Scott, A; Scribano, A; Segler, S; Seidel, S; Seiya, Y; Semenov, A; Semeria, F; Shah, T; Shapiro, M D; Shepard, P F; Shibayama, T; Shimojima, M; Shochet, M; Sidoti, A; Siegrist, J; Sill, A; Sinervo, P; Singh, P; Slaughter, A J; Sliwa, K; Smith, C; Snider, F D; Solodsky, A; Spalding, J; Speer, T; Sphicas, P; Spinella, F; Spiropulu, M
2002-01-28
We report a measurement of the strong coupling constant, alpha(s)(MZ), extracted from inclusive jet production in pp collisions at square root[s] = 1800 GeV. The QCD prediction for the evolution of alpha(s) with jet transverse energy ET is tested over the range 40
Forbidden nonunique β decays and effective values of weak coupling constants
NASA Astrophysics Data System (ADS)
Haaranen, M.; Srivastava, P. C.; Suhonen, J.
2016-03-01
Forbidden nonunique β decays feature shape functions that are complicated combinations of different nuclear matrix elements and phase-space factors. Furthermore, they depend in a very nontrivial way on the values of the weak coupling constants, gV for the vector part and gA for the axial-vector part. In this work we include also the usually omitted second-order terms in the shape functions to see their effect on the computed decay half-lives and electron spectra (β spectra). As examples we study the fourth-forbidden nonunique ground-state-to-ground-state β- decay branches of 113Cd and 115In using the microscopic quasiparticle-phonon model and the nuclear shell model. A striking new feature that is reported in this paper is that the calculated shape of the β spectrum is quite sensitive to the values of gV and gA and hence comparison of the calculated with the measured spectrum shape opens a way to determine the values of these coupling constants. This article is designed to show the power of this comparison, coined spectrum-shape method (SSM), by studying the two exemplary β transitions within two different nuclear-structure frameworks. While the SSM seems to confine the gV values close to the canonical value gV=1.0 , the values of gA extracted from the half-life data and by the SSM emerge contradictory in the present calculations. This calls for improved nuclear-structure calculations and more measured data to systematically employ SSM for determination of the effective value of gA in the future.
Density functional theory investigation of hyperfine coupling constants in peroxyl radicals
NASA Astrophysics Data System (ADS)
Wetmore, Stacey D.; Boyd, Russell J.; Eriksson, Leif A.
1997-05-01
The geometries and 17O hyperfine coupling constants in several peroxyl radicals have been determined through the use of density functional theory. Becke's three-parameter hybrid exchange functional (B3) together with the correlation functional of Lee, Yang, and Parr (LYP) in combination with a variety of basis sets was used to study basis set effects. Subsequently, the effects of different gradient-correlated functionals were also examined. Results comparable to experimental values are obtained for all of the alkyl peroxyl radicals at the B3LYP level with IGLO-III or s-shell decontracted IGLO-III, 6-311G(d,p), 6-311+G(2df,p), and the augmented correlation-consistent polarized-valence triple-zeta basis set of D. E. Woon and T. H. Dunning [J. Chem. Phys. 98, 1358 (1993)], R. E. Kendall, T. H. Dunning, and R. J. Harrison [J. Chem. Phys. 96, 6796 (1992)], and T. H. Dunning [J. Chem. Phys. 90, 1007 (1989)]. Calculations imply that the spin density ratio between the inner and outer oxygens is 0.3:0.7, supporting earlier theoretical work [S. L. Boyd, R. J. Boyd, and L. R. C. Barclay, J. Am. Chem. Soc. 112, 5724 (1990)]. Erratic and strongly fluctuating results are exhibited for the fluoroperoxyl radical. Geometries close to the experimental values can be obtained at the B3LYP level, but at the expense of considerable spin contamination. A high degree of spin contamination can also be observed in calculations of the hyperfine coupling constants for this molecule. Possible explanations for the apparent failure to obtain converged results for FOO, apart from the considerable spin contamination, include vibrational, multireference, and matrix effects.
Microwave spectrum and quadrupole coupling constant tensor of gauche-isobutyl chloride
NASA Astrophysics Data System (ADS)
Niide, Yuzuru; Ohkoshi, Ichiro
1991-04-01
The microwave spectra of two 35Cl and 37Cl species of isobutyl chloride have been measured in the frequency region of 14-39 GHz. Both the a-type R-branch and the b-type Q-branch transitions for the 35Cl species, and a-type R-branch transitions for the 37Cl species of one conformer, gauche, were assigned. The values of the rotational constants of the gauche form in the ground vibrational state were determined to be A = 7498.57 ± 0.62 MHz, B = 2146.321 ± 0.016 MHz, and C = 1793.715 ± 0.009 MHz for the 35Cl species; and A = 7527.6 ± 2.2 MHz, B = 2091.774 ± 0.032 MHz, and C = 1755.493 ± 0.018 MHz for the 37Cl species, respectively. From the quadrupole hyperfine splittings of the 35Cl and 37Cl nuclei, the nuclear quadrupole coupling constants in the principal axes system for the gauche were determined to be χ aa = -51.6 ± 5.4 MHz, χ bb = 16.9 ± 2.8 MHz, χ cc = 34.7 ± 6.0 MHz for the 35Cl species; and χ aa = -39.3 ± 9.9 MHz, χ bb = 14.3 ± 7.7 MHz, χ cc = 25.0 ± 12.5 MHz for the 37Cl species, respectively.
Soudackov, Alexander V.; Hammes-Schiffer, Sharon
2015-11-21
Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency proton donor-acceptor vibrational modes. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term in the framework of the cumulant expansion framework may significantly impact the rate constants at high temperatures for proton transfer interfaces with soft proton donor-acceptor modes that are associated with small force constants and weak hydrogen bonds. The effects of the quadratic term may also become significant in these regimes when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant. In this case, however, the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances sampled. The effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances. Additionally, the rigorous relation between the cumulant expansion and thermal averaging approaches is clarified. In particular, the cumulant expansion rate constant includes effects from dynamical interference between the proton donor-acceptor and solvent motions and becomes equivalent to the thermally averaged rate constant when these dynamical effects are neglected. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton
A modified CAS-CI approach for an efficient calculation of magnetic exchange coupling constants
NASA Astrophysics Data System (ADS)
Fink, Karin; Staemmler, Volker
2013-09-01
A modification of the conventional wavefunction-based CAS-CI method for the calculation of magnetic exchange coupling constants J in small molecules and transition metal complexes is presented. In general, CAS-CI approaches yield much too small values for J since the energies of the important charge transfer configurations are calculated with the ground state orbitals and are therefore much too high. In the present approach we improve these energies by accounting for the relaxation of the orbitals in the charge transfer configurations. The necessary relaxation energies R can be obtained in separate calculations using mononuclear or binuclear model systems. The method is applied to a few examples, small molecules, binuclear transition metal complexes, and bulk NiO. It allows to obtaining fairly reliable estimates for J at costs that are not higher than those of conventional CAS-CI calculations. Therefore, extended and very time-consuming perturbation theory (PT2), configuration interaction (CI), or coupled cluster (CC) schemes on top of the CAS-CI calculation can be avoided and the modified CAS-CI (MCAS-CI) approach can be applied to rather large systems.
NASA Astrophysics Data System (ADS)
Teale, Andrew M.; Lutnæs, Ola B.; Helgaker, Trygve; Tozer, David J.; Gauss, Jürgen
2013-01-01
Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by a careful comparison with experimental data, taking into account zero-point vibrational corrections. Coupled-cluster basis-set convergence is analyzed and extrapolation techniques are employed to estimate basis-set-limit quantities, thereby establishing an accurate benchmark data set. Together with the set provided for rotational g-tensors and magnetizabilities in our previous work [O. B. Lutnæs, A. M. Teale, T. Helgaker, D. J. Tozer, K. Ruud, and J. Gauss, J. Chem. Phys. 131, 144104 (2009)], 10.1063/1.3242081, it provides a substantial source of consistently calculated high-accuracy data on second-order magnetic response properties. The utility of this benchmark data set is demonstrated by examining a wide variety of Kohn-Sham exchange-correlation functionals for the calculation of these properties. None of the existing approximate functionals provide an accuracy competitive with that provided by CCSD or CCSD(T) theory. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of Kohn-Sham calculations constrained to give the same electronic density. Routes to future improvements are discussed in light of this comparison.
Nuclear quadrupole coupling constants for N2O: experiment and theory.
Brown, Alex; Wasylishen, Roderick E
2012-10-01
The nuclear quadrupole coupling constants (NQCCs) for the nitrogen and oxygen nuclei in N(2)O have been determined using a variety of computational methods (MP2, QCISD, DFT with B3LYP, PBE0, and B3PW91 functionals, CCSD, CCSD(T), CASSCF, and MRCI) combined with correlation-consistent basis sets. When compared to the available experimental determinations, the results demonstrate that only CCSD(T) and MRCI methods are capable of accurately predicting the NQCCs of the central and terminal nitrogen atoms. The spin-rotation and magnetic shielding tensors have also been determined and compared to experimental measurements where available. (14)N and (17)O NMR relaxation data for N(2)O in the gas phase and a variety of solvents is reported. The increase in the ratio of (14)N spin-lattice relaxation times in solvent for the central and terminal nitrogens supports previous reports of the modification of the electric field gradients at these nuclei in van der Waals complexes. Ab initio computations for the linear FH···N(2)O complex confirm the large change in EFGs imposed by a single perturber. PMID:22954039
Determination of the pion-nucleon coupling constant and scattering lengths
NASA Astrophysics Data System (ADS)
Ericson, T. E.; Loiseau, B.; Thomas, A. W.
2002-07-01
We critically evaluate the isovector Goldberger-Miyazawa-Oehme (GMO) sum rule for forward πN scattering using the recent precision measurements of π-p and π-d scattering lengths from pionic atoms. We deduce the charged-pion-nucleon coupling constant, with careful attention to systematic and statistical uncertainties. This determination gives, directly from data, g2c(GMO)/ 4π=14.11+/-0.05(statistical)+/-0.19(systematic) or f2c/4π=0.0783(11). This value is intermediate between that of indirect methods and the direct determination from backward np differential scattering cross sections. We also use the pionic atom data to deduce the coherent symmetric and antisymmetric sums of the pion-proton and pion-neutron scattering lengths with high precision, namely, (aπ-p+aπ-n)/2=[- 12+/-2(statistical)+/-8(systematic)]×10-4 m-1π and (aπ-p-aπ- n)/2=[895+/-3(statistical)+/-13 (systematic)]×10-4 m-1π. For the need of the present analysis, we improve the theoretical description of the pion-deuteron scattering length.
Determination of the hyperfine coupling constant of the cesium 7S1/2 state
NASA Astrophysics Data System (ADS)
Yang, Guang; Wang, Jie; Yang, Baodong; Wang, Junmin
2016-08-01
We report the hyperfine splitting (HFS) measurement of the cesium (Cs) 7S1/2 state by optical–optical double-resonance spectroscopy with the Cs 6S1/2–6P3/2–7S1/2 (852 nm + 1470 nm) ladder-type system. The HFS frequency calibration is performed by employing a phase-type waveguide electro-optic modulator together with a stable confocal Fabry–Perot cavity. From the measured HFS between the F″ = 3 and F″ = 4 manifolds of the Cs 7S1/2 state (HFS = 2183.273 ± 0.062 MHz), we have determined the magnetic dipole hyperfine coupling constant (A = 545.818 ± 0.016 MHz), which is in good agreement with the previous work but much more precise.
Coupling constants and brane tensions from anomaly cancellation in M-theory
NASA Astrophysics Data System (ADS)
Harmark, Troels
1998-07-01
The theory of eleven dimensional supergravity on R10xS1/Z2 with super Yang-Mills theory on the boundaries is reconsidered. We analyse the general solution of the modified Bianchi identity for the four-form field strength using the equations of motion for the three-form and find that the four-form field strength has a unique value on the boundaries of R10xS1/Z2. Considering the local supersymmetry in the ``downstairs'' approach this leads to a relation between the eleven dimensional supergravity coupling constants in the ``upstairs'' and ``downstairs'' approaches. Moreover, it is shown using flux quantization that the brane tensions only have their standard form in the ``downstairs'' units. We consider the gauge variation of the classical theory and find that it cannot be gauge invariant, contrary to a recent claim. Finally we consider anomaly cancellation in the ``downstairs'' and ``upstairs'' approaches and obtain the values of λ6/κ4 and the two- and five-brane tensions.
Thermodynamics of dipolar hard spheres with low-to-intermediate coupling constants.
Elfimova, Ekaterina A; Ivanov, Alexey O; Camp, Philip J
2012-08-01
The thermodynamic properties of the dipolar hard-sphere fluid are studied using theory and simulation. A new theory is derived using a convenient mathematical approximation for the Helmholtz free energy relative to that for the hard-sphere fluid. The approximation is designed to give the correct low-density virial expansion. New theoretical and numerical results for the fourth virial coefficient are given. Predictions of thermodynamic functions for dipolar coupling constants λ=1 and 2 show excellent agreement with simulation results, even at the highest value of the particle volume fraction φ. For higher values of λ, there are deviations at high volume fractions, but the correct low-density behavior is retained. The theory is compared critically against the established thermodynamic perturbation theory; it gives significant improvements at low densities and is more convenient in terms of the required numerics. Dipolar hard spheres provide a basic model for ferrofluids, and the theory is accurate for typical experimental parameters λ
San Fabián, J; Omar, S; García de la Vega, J M
2016-08-28
The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP. Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF)n](-) and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules. PMID:27586916
{sigma}{sub Q}{lambda}{sub Q}{pi} coupling constant in light cone QCD sum rules
Azizi, K.; Bayar, M.; Ozpineci, A.
2009-03-01
The strong coupling constants g{sub {sigma}{sub Q}}Q{sub {lambda}{sub Q}}{sub {pi}} (Q=b and c) are studied in the framework of the light cone QCD sum rules using the most general form of the baryonic currents. The predicted coupling constants are used to estimate the decay widths for the {sigma}{sub Q}{yields}{lambda}{sub Q}{pi} decays which are compared with the predictions of the other approaches and existing experimental data.
Soudackov, Alexander; Hammes-Schiffer, Sharon
2015-11-17
Rate constant expressions for vibronically nonadiabatic proton transfer and proton-coupled electron transfer reactions are presented and analyzed. The regimes covered include electronically adiabatic and nonadiabatic reactions, as well as high-frequency and low-frequency regimes for the proton donor-acceptor vibrational mode. These rate constants differ from previous rate constants derived with the cumulant expansion approach in that the logarithmic expansion of the vibronic coupling in terms of the proton donor-acceptor distance includes a quadratic as well as a linear term. The analysis illustrates that inclusion of this quadratic term does not significantly impact the rate constants derived using the cumulant expansion approach in any of the regimes studied. The effects of the quadratic term may become significant when using the vibronic coupling expansion in conjunction with a thermal averaging procedure for calculating the rate constant, however, particularly at high temperatures and for proton transfer interfaces with extremely soft proton donor-acceptor modes that are associated with extraordinarily weak hydrogen bonds. Even with the thermal averaging procedure, the effects of the quadratic term for weak hydrogen-bonding systems are less significant for more physically realistic models that prevent the sampling of unphysical short proton donor-acceptor distances, and the expansion of the coupling can be avoided entirely by calculating the couplings explicitly for the range of proton donor-acceptor distances. This analysis identifies the regimes in which each rate constant expression is valid and thus will be important for future applications to proton transfer and proton-coupled electron transfer in chemical and biological processes. We are grateful for support from National Institutes of Health Grant GM056207 (applications to enzymes) and the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy
Nightside magnetospheric current circuit: Time constants of the solar wind-magnetosphere coupling
NASA Astrophysics Data System (ADS)
Ohtani, S.; Uozumi, T.
2014-05-01
This study addresses the characteristics of the nightside magnetospheric current system using the analogy of an electric circuit. The modeled circuit consists of the generator (V: solar wind), inductor (L: tail lobes), capacitor (C: plasma sheet convection), and resistor (R: particle energization). The electric circuit has three time constants: τCR(=CR), τLC(=√LC), and τL/R(=L/R). Here τCR is of the order of the ion gyroperiod in the plasma sheet, τLC is a global timescale (2πτLC is several tens of minutes), and τL/R is even longer (several hours). Despite uncertainty in the estimate of each circuit element, τCR ≪ τLC ≪ τL/R holds generally for the magnetosphere, which characterizes the electric circuit as overdamped. The following implications are obtained: (1) During the substorm growth phase the cross-tail current increases continuously even if interplanetary magnetic field (IMF) BZ does not change after southward turning; (2) the magnetotail current weakens following northward turnings if the change of IMF BZ is comparable to the preceding southward IMF BZ; otherwise it may strengthen continuously if more gradually; (3) during the early main phase of magnetospheric storms the enhancement of the lobe magnetic energy is far more prominent than the enhancements of the kinematic and kinetic energies of the plasma sheet plasma; (4) The efficiency of the solar wind-magnetosphere coupling changes on a timescale of several hours (τL/R) through the change of the tail flaring, and so does the cross polar-cap potential; and (5) the magnetospheric current system does not resonate to an oscillatory external driver, and therefore, the periodicity of some magnetotail phenomena reflects that of their triggers.
The (13)C shieldings and (13)C-(199)Hg coupling constants of fourteen phenyl- and seven alkyl- and alkenyl-mercury compounds have been obtained. Substituent effects on the (13)C shieldings are similar to those in nonmercurated phenyl compounds, with a similar relationship between...
Coupling loss time constants in full-size Nb{sub 3}Sn CIC model conductors for fusion magnets
Nijhuis, A.; Kate, H.H.J. ten; Duchateau, J.L.
1997-06-01
The cable-in-conduit conductor for the ITER coils have to perform at magnetic fields up to 13 T under the conditions of normal high ramp rates as well as extreme magnetic pulses during a plasma disruption. Modelling, ac loss computations and design optimisations require to understand and identify the coupling loss time constants in multistage cables. For this AC loss measurements are performed on jacketed full size Nb{sub 3}Sn cable-in-conduit conductors. A transverse sinusoidal magnetic field is applied on the conductor to determine the coupling loss time constants with a calorimetric method. Moreover the decay of the coupling currents after a linear ramp is monitored with compensated pick-up coils. A comparison is made between the results obtained with both measuring methods. It appears that the n.{tau} value taken from the slope of the loss versus frequency curve in the low frequency limit has only a meaning at these low frequencies. At higher rates of magnetic field change which are relevant to describe a plasma disruption, internal shielding effects are not negligible and a different approach has to be used. The experimental results and a straightforward model are presented to find the coupling current time constants of this type of conductors. It is shown that several dominant time constants can exist that are associated with relatively small volume fractions of a cable.
Audran, Gérard; Bosco, Lionel; Nkolo, Paulin; Bikanga, Raphael; Brémond, Paul; Butscher, Teddy; Marque, Sylvain R A
2016-04-12
In two recent articles (Org. Biomol. Chem., 2015 and 2016), we showed that changes in the phosphorus hyperfine coupling constant aP at position β in β-phosphorylated nitroxides can be dramatic. Such changes were applied to the titration of water in organic solvents and conversely of organic solvents in water. One of the molecules tested was a non-cyclic nitroxide meaning that a thorough investigation of the solvent effect on the EPR hyperfine coupling constant is timely due. In this article, we show that the aP of persistent non-cyclic β-phosphorylated nitroxides decrease with the normalized polarity Reichardt's constant E(N)T. The Koppel-Palm and Kalmet-Abboud-Taft relationships were applied to gain deeper insight into the effects influencing aN and aP: polarity/polarizability, hydrogen bond donor properties, and the structuredness of the cybotactic region. PMID:26986555
NASA Astrophysics Data System (ADS)
Ampt, Kirsten A. M.; Aspers, Ruud L. E. G.; Dvortsak, Peter; van der Werf, Ramon M.; Wijmenga, Sybren S.; Jaeger, Martin
2012-02-01
Fluorinated organic compounds have become increasingly important within the polymer and the pharmaceutical industry as well as for clinical applications. For the structural elucidation of such compounds, NMR experiments with fluorine detection are of great value due to the favorable NMR properties of the fluorine nucleus. For the investigation of three fluorinated compounds, triple resonance 2D HSQC and HMBC experiments were adopted to fluorine detection with carbon and/or proton decoupling to yield F-C, F-C{H}, F-C{Cacq} and F-C{H,Cacq} variants. Analysis of E.COSY type cross-peak patterns in the F-C correlation spectra led, apart from the chemical shift assignments, to determination of size and signs of the JCH, JCF, and JHF coupling constants. In addition, the fully coupled F-C HMQC spectrum of steroid 1 was interpreted in terms of E.COSY type patterns. This example shows how coupling constants due to different nuclei can be determined together with their relative signs from a single spectrum. The analysis of cross-peak patterns, as presented here, not only provides relatively straightforward routes to the determination of size and sign of hetero-nuclear J-couplings in fluorinated compounds, it also provides new and easy ways for the determination of residual dipolar couplings and thus for structure elucidation. The examples and results presented in this study may contribute to a better interpretation and understanding of various F-C correlation experiments and thereby stimulate their utilization.
Effect of lattice deformation on exchange coupling constants in Cr{sub 2}O{sub 3}
Kota, Yohei; Imamura, Hiroshi; Sasaki, Munetaka
2014-05-07
We studied lattice deformation effect on exchange interaction in the corundum-type Cr{sub 2}O{sub 3} theoretically. First-principles electronic structure calculations were performed to evaluate the total energy and exchange coupling constants of Cr{sub 2}O{sub 3} under lattice deformation. We found that a few percent elastic deformation is expected via misfit strain and that the first- and second-nearest neighbor exchange coupling constants of Cr{sub 2}O{sub 3} strongly depend on the lattice deformation. These results imply a possibility for improving the thermal stability of Cr{sub 2}O{sub 3} based magnetoelectric devices by lattice deformation.
NASA Astrophysics Data System (ADS)
Mirzaev, Sirojiddin Z.; Kaatze, Udo
2016-09-01
Ultrasonic spectra of mixtures of nitrobenzene with n-alkanes, from n-hexane to n-nonane, are analyzed. They feature up to two Debye-type relaxation terms with discrete relaxation times and, near the critical point, an additional relaxation term due to the fluctuations in the local concentration. The latter can be well represented by the dynamic scaling theory. Its amplitude parameter reveals the adiabatic coupling constant of the mixtures of critical composition. The dependence of this thermodynamic parameter upon the length of the n-alkanes corresponds to that of the slope in the pressure dependence of the critical temperature and is thus taken another confirmation of the dynamic scaling model. The change in the variation of the coupling constant and of several other mixture parameters with alkane length probably reflects a structural change in the nitrobenzene- n-alkane mixtures when the number of carbon atoms per alkane exceeds eight.
Gil, Sergi; Espinosa, Juan Félix; Parella, Teodor
2010-12-01
A new NMR approach is proposed for the measurement of long-range heteronuclear coupling constants ((n)J(XH), n>1) in natural abundance molecules. Two complementary in-phase (IP) and anti-phase (AP) data are separately recorded from a modified HSQMBC experiment and then added/subtracted to provide spin-state-selective α/β-HSQMBC spectra. The magnitude of (n)J(XH) can be directly determined by simple analysis of the relative displacement between α- and β-cross-peaks. The robustness of this IPAP-HSQMBC experiment is evaluated experimentally and by simulation using a variety of different conditions. Important aspects such as signal intensity dependence and presence of unwanted cross-talk effects are discussed and examples on the measurement of small proton-carbon ((n)J(CH)) and proton-nitrogen ((n)J(NH)) coupling constants are provided. PMID:20952232
Spontaneous mode switching in coupled oscillators competing for constant amounts of resources
NASA Astrophysics Data System (ADS)
Hirata, Yoshito; Aono, Masashi; Hara, Masahiko; Aihara, Kazuyuki
2010-03-01
We propose a widely applicable scheme of coupling that models competitions among dynamical systems for fixed amounts of resources. Two oscillators coupled in this way synchronize in antiphase. Three oscillators coupled circularly show a number of oscillation modes such as rotation and partially in-phase synchronization. Intriguingly, simple oscillators in the model also produce complex behavior such as spontaneous switching among different modes. The dynamics reproduces well the spatiotemporal oscillatory behavior of a true slime mold Physarum, which is capable of computational optimization.
Spontaneous mode switching in coupled oscillators competing for constant amounts of resources.
Hirata, Yoshito; Aono, Masashi; Hara, Masahiko; Aihara, Kazuyuki
2010-03-01
We propose a widely applicable scheme of coupling that models competitions among dynamical systems for fixed amounts of resources. Two oscillators coupled in this way synchronize in antiphase. Three oscillators coupled circularly show a number of oscillation modes such as rotation and partially in-phase synchronization. Intriguingly, simple oscillators in the model also produce complex behavior such as spontaneous switching among different modes. The dynamics reproduces well the spatiotemporal oscillatory behavior of a true slime mold Physarum, which is capable of computational optimization. PMID:20370272
Schmieder, P; Ippel, J H; van den Elst, H; van der Marel, G A; van Boom, J H; Altona, C; Kessler, H
1992-01-01
Two heteronuclear proton-carbon NMR experiments are applied to the DNA-octamer d(TTGGCCAA)2 with carbon in natural abundance. They lead to a complete assignment of the carbon resonances of the sugars and bases. In addition, several heteronuclear coupling constants, proton-carbon as well as proton-phosphorous and phosphorous-carbon, were determined. The information can be obtained in a reasonable measuring time and offers valuable information for a detailed picture of DNA structure. PMID:1408787
NASA Astrophysics Data System (ADS)
Tu, Zhe-Yan; Wang, Wen-Liang; Li, Ren-Zhong; Xia, Cai-Juan; Li, Lian-Bi
2016-07-01
The CCSD(T) approach based on two-component relativistic effective core potential with spin-orbit interaction just included in coupled cluster iteration is adopted to study the spectroscopic constants of ground states of Kr2, Xe2 and Rn2 dimers. The spectroscopic constants have significant basis set dependence. Extrapolation to the complete basis set limit provides the most accurate values. The spin-orbit interaction hardly affects the spectroscopic constants of Kr2 and Xe2. However, the equilibrium bond length is shortened about 0.013 Å and the dissociation energy is augmented about 18 cm-1 by the spin-orbit interaction for Rn2 in the complete basis set limit.
A Coupled Nonlinear Spacecraft Attitude Controller/Observer With an Unknown Constant Gyro Bias
NASA Technical Reports Server (NTRS)
Deutschmann, Julie; Sanner, Robert M.; Bauer, Frank H. (Technical Monitor)
2001-01-01
A nonlinear control scheme for attitude control of a spacecraft is combined with a nonlinear gyro bias observer for the case of constant gyro bias. The closed loop system is proven to be globally stable, with zero tracking error, thus proving a separation principle for the given system. The nonlinear observer incorporates persistency of excitation, resulting in exponential convergence of the gyro bias error.
Positive minimizers of the best constants and solutions to coupled critical quasilinear systems
NASA Astrophysics Data System (ADS)
Kang, Dongsheng
2016-01-01
In this paper, systems of quasilinear elliptic equations are investigated, which involve critical homogeneous nonlinearities and deferent Hardy-type terms. By variational methods and careful analysis, positive minimizers of the related best Sobolev constants are found and the existence of positive solutions to the systems is verified. The results are new even in the case p = 2.
NASA Astrophysics Data System (ADS)
Yazyev, Oleg V.; Helm, Lothar
2006-08-01
Rotational correlation times of metal ion aqua complexes can be determined from O17 NMR relaxation rates if the quadrupole coupling constant of the bound water oxygen-17 nucleus is known. The rotational correlation time is an important parameter for the efficiency of Gd3+ complexes as magnetic resonance imaging contrast agents. Using a combination of density functional theory with classical and Car-Parrinello molecular dynamics simulations we performed a computational study of the O17 quadrupole coupling constants in model aqua ions and the [Gd(DOTA)(H2O)]- complex used in clinical diagnostics. For the inner sphere water molecule in the [Gd(DOTA)(H2O)]- complex the determined quadrupole coupling parameter χ√1+η2/3 of 8.7MHz is very similar to that of the liquid water (9.0MHz ). Very close values were also predicted for the the homoleptic aqua ions of Gd3+ and Ca2+. We conclude that the O17 quadrupole coupling parameters of water molecules coordinated to closed shell and lanthanide metal ions are similar to water molecules in the liquid state.
NASA Astrophysics Data System (ADS)
Snyder, Jeff; Hanstock, Chris C.; Wilman, Alan H.
2009-10-01
A general in vivo magnetic resonance spectroscopy editing technique is presented to detect weakly coupled spin systems through subtraction, while preserving singlets through addition, and is applied to the specific brain metabolite γ-aminobutyric acid (GABA) at 4.7 T. The new method uses double spin echo localization (PRESS) and is based on a constant echo time difference spectroscopy approach employing subtraction of two asymmetric echo timings, which is normally only applicable to strongly coupled spin systems. By utilizing flip angle reduction of one of the two refocusing pulses in the PRESS sequence, we demonstrate that this difference method may be extended to weakly coupled systems, thereby providing a very simple yet effective editing process. The difference method is first illustrated analytically using a simple two spin weakly coupled spin system. The technique was then demonstrated for the 3.01 ppm resonance of GABA, which is obscured by the strong singlet peak of creatine in vivo. Full numerical simulations, as well as phantom and in vivo experiments were performed. The difference method used two asymmetric PRESS timings with a constant total echo time of 131 ms and a reduced 120° final pulse, providing 25% GABA yield upon subtraction compared to two short echo standard PRESS experiments. Phantom and in vivo results from human brain demonstrate efficacy of this method in agreement with numerical simulations.
Layadi, A.
2015-05-15
The ferromagnetic resonance intrinsic field linewidth ΔH is investigated for a multilayer system such as a coupled trilayer and a spin valve structure. The magnetic coupling between two ferromagnetic layers separated by a nonmagnetic interlayer will be described by the bilinear J{sub 1} and biquadratic J{sub 2} coupling parameters. The interaction at the interface of the first ferromagnetic layer with the antiferromagnetic one is account for by the exchange anisotropy field, H{sub E}. A general formula is derived for the intrinsic linewidth ΔH. The explicit dependence of ΔH with H{sub E}, J{sub 1} and J{sub 2} will be highlighted. Analytical expressions for each mode field linewidth are found in special cases. Equivalent damping constants will be discussed.
Houriez, Céline; Ferré, Nicolas; Siri, Didier; Masella, Michel
2009-11-12
We investigated the main two factors influencing the mean hyperfine coupling constants of small nitroxide radicals in aqueous solution, i.e., the out-of-plane displacement of their nitrogen atom and the environmental effects (solvent effects), by means of the approach we previously developed and fine-tuned to study the solvation of the dimethyl nitroxide radical. Our methodology efficiently combines classical molecular dynamics based on a polarizable force field at the nanosecond scale and quantum mechanics/molecular mechanics (QM/MM) computations to account for the bulk instantaneous electrostatic environmental effect. Our method has been applied to five small nitroxides, namely methyl nitroxide, ethyl nitroxide, dimethyl nitroxide, di-tert-butyl nitroxide, and PROXYL. The theoretical nitrogen hyperfine coupling constant values for the five nitroxides in solution are in good agreement with experiment (difference of 0.3 G on average). Our approach showed that the solvent shift in nitroxide hyperfine coupling constants is almost constant whatever the nitroxide, and, particularly, whatever the nitroxide NO moiety's accessibility to the solvent. This result contrasts with earlier results derived from 10 ps scale trajectories based on Car-Parrinello molecular dynamics approach. However, we show that if we consider on average these latter results, they are in agreement with our conclusion. We also present an attempt to identify the origin of this result by analyzing the solvent contributions in terms of effects of the nitroxide first hydration shell and of the bulk, and by investigating the relation between these two contributions and the solvent structure at the vicinity of the NO moiety. PMID:19845322
NASA Technical Reports Server (NTRS)
Long, S. A. T.; Memory, J. D.
1978-01-01
The FP-INDO (finite perturbation-intermediate neglect of differential overlap) method is used to calculate the H-H, C-H, and C-C coupling constants in hertz for molecules of six different benzenoid hydrocarbons: benzene, naphthalene, biphenyl, anthracene, phenanthrene, and pyrene. The calculations are based on both the actual and the average molecular geometries. It is found that only the actual molecular geometries can always yield the correct relative order of values for the H-H coupling constants. For the calculated C-C coupling constants, as for the calculated C-H coupling constants, the signs are positive (negative) for an odd (even) number of bonds connecting the two nuclei. Agreements between the calculated and experimental values of the coupling constants for all six molecules are comparable to those reported previously for other molecules.
Study of spin sum rules (and the strong coupling constant at large distances)
Alexandre Deur
2009-12-01
We present recent results from Jefferson Lab on sum rules related to the spin structure of the nucleon. We then discuss how the Bjorken sum rule with its connection to the Gerasimov-Drell-Hearn sum, allows us to conveniently define an effective coupling for the strong force at all distances.
NASA Astrophysics Data System (ADS)
Fideles, Bruna; Oliveira, Leonardo B. A.; Colherinhas, Guilherme
2016-01-01
We investigate the nuclear isotropic shielding constants and spin-spin coupling for oxygen and carbons atoms of isomers of tartaric acid in gas phase and in water solutions by Monte Carlo simulation and quantum mechanics calculations using the GIAO-B3LYP approach. Solute polarization effects are included iteratively and play an important role in the quantitative determination of shielding constants. Our MP2/aug-cc-pVTZ results show substantial increases of the dipole moment in solution as compared with the gas phase results (61-221%). The solvent effects on the σ(13O) values are in general small. More appreciable solvent effects can be seen on the σ(17O) and J(Csbnd O).
Obenchain, Daniel A.; Frank, Derek S.; Novick, Stewart E.; Klemperer, William
2015-08-28
Rotational spectra of the weakly bound H{sub 2}O—N{sub 2}O complex and its HOD—N{sub 2}O isotopologue in a supersonic jet are reported. Rotational constants of the singly substituted deuterium in water and each singly substituted nitrogen-15 are presented. Combinations of isotopic data and high level ab initio calculations place the water in a similar position to those of the isoelectronic H{sub 2}O—CO{sub 2} complex, with a slight tilt of the OH towards the NNO axis. The deuterium nuclear quadrupole coupling constant places the deuterium on the O—H axis quasi-parallel to the NNO axis.
Determination of the axial-vector weak coupling constant with ultracold neutrons.
Liu, J; Mendenhall, M P; Holley, A T; Back, H O; Bowles, T J; Broussard, L J; Carr, R; Clayton, S; Currie, S; Filippone, B W; García, A; Geltenbort, P; Hickerson, K P; Hoagland, J; Hogan, G E; Hona, B; Ito, T M; Liu, C-Y; Makela, M; Mammei, R R; Martin, J W; Melconian, D; Morris, C L; Pattie, R W; Pérez Galván, A; Pitt, M L; Plaster, B; Ramsey, J C; Rios, R; Russell, R; Saunders, A; Seestrom, S J; Sondheim, W E; Tatar, E; Vogelaar, R B; VornDick, B; Wrede, C; Yan, H; Young, A R
2010-10-29
A precise measurement of the neutron decay β asymmetry A₀ has been carried out using polarized ultracold neutrons from the pulsed spallation ultracold neutron source at the Los Alamos Neutron Science Center. Combining data obtained in 2008 and 2009, we report A₀ = -0.119 66±0.000 89{-0.001 40}{+0.001 23}, from which we determine the ratio of the axial-vector to vector weak coupling of the nucleon g{A}/g{V}=-1.275 90{-0.004 45}{+0.004 09}. PMID:21231098
The Spectral Properties of the Strongly Coupled Sturm Hamiltonian of Eventually Constant Type
NASA Astrophysics Data System (ADS)
Qu, Yan-Hui
2016-09-01
We study the spectral properties of the Sturm Hamiltolian of eventually constant type, which includes the Fibonacci Hamiltonian. Let $s$ be the Hausdorff dimension of the spectrum. For $V>20$, we show that the restriction of the $s$-dimensional Hausdorff measure to the spectrum is a Gibbs type measure; the density of states measure is a Markov measure. Based on the fine structures of these measures, we show that both measures are exact dimensional; we obtain exact asymptotic behaviors for the optimal H\\"older exponent and the Hausdorff dimension of the density of states measure and for the Hausdorff dimension of the spectrum. As a consequence, if the frequency is not silver number type, then for $V$ big enough, we establish strict inequalities between these three spectral characteristics. We achieve them by introducing an auxiliary symbolic dynamical system and applying the thermodynamical and multifractal formalisms of almost additive potentials.
Shintani, E.; Aoki, S.; Fukaya, H.; Hashimoto, S.; Kaneko, T.; Onogi, T.; Yamada, N.
2010-10-25
We determine the strong coupling constant {alpha}{sub s} from a lattice calculation of vacuum polarization functions (VPF) in three-flavor QCD with dynamical overlap fermions. Fitting lattice data of VPF to the continuum perturbative formula including the operator product expansion, we extract the QCD scale parameter {Lambda}{sub MS}{sup -(3)}. At the Z boson mass scale, we obtain {alpha}{sub s}{sup (5)}(M{sub z}) = 0.1181(3)(+14/-12), where the first error is statistical and the second is our estimate of various systematic uncertainties.
Khan, A. Ali; Goeckeler, M.; Schaefer, A.; Haegler, Ph.; Hemmert, T. R.; Wollenweber, T.; Horsley, R.; Zanotti, J. M.; Pleiter, D.; Rakow, P. E. L.; Schierholz, G.
2006-11-01
We present data for the axial coupling constant g{sub A} of the nucleon obtained in lattice QCD with two degenerate flavors of dynamical nonperturbatively improved Wilson quarks. The renormalization is also performed nonperturbatively. For the analysis we give a chiral extrapolation formula for g{sub A} based on the small scale expansion scheme of chiral effective field theory for two degenerate quark flavors. Applying this formalism in a finite volume, we derive a formula that allows us to extrapolate our data simultaneously to the infinite volume and to the chiral limit. Using the additional lattice data in finite volume, we are able to determine the axial coupling of the nucleon in the chiral limit without imposing the known value at the physical point.
Hersh, William H; Lam, Sherrell T; Moskovic, Daniel J; Panagiotakis, Antonios J
2012-06-01
In contrast to literature reports of a Karplus-type curve that correlates (3)J(PH) with phosphorus-hydrogen dihedral angle, a recently reported glycine-derived 1,3,2-oxazaphospholidine (7c) has two hydrogen atoms on the ring with identical PNCH dihedral angles but measured coupling constants of ∼6 and 1.5 Hz. DFT calculations were in accord with these values and suggested that the smaller coupling constant is negative. Experimental evidence of the opposite signs of these coupling constants was obtained by analysis of the ABX NMR spectrum of the new glycine-derived N-p-toluenesulfonyl phosphorus heterocycle 6c. DFT calculations on 6c and on Me(2)NPCl(2) and t-BuPCl(2) were also in accord with NMR data and allowed confirmation of unusual features including a lone pair effect on (3)J(PH), the negative coupling constant, temperature-dependent chemical shifts due to rotation about the sulfonamide S-N bond, and vicinal phosphorus-hydrogen coupling constants over 40 Hz. Calculation of phosphorus-hydrogen coupling constants both as a function of PYCH dihedral angle θ (Y = O, N, C) and lone pair-PYC dihedral angle ω shows similar θ,ω surfaces for (3)J(PH) with a range of (3)J(PH) from -4.4 to +51 Hz and demonstrates the large non-Karplus effect of lone-pair conformation on vicinal phosphorus-hydrogen coupling constants. PMID:22612503
Lam, Sherrell T.; Moskovic, Daniel J.; Panagiotakis, Antonios J.
2012-01-01
In contrast to literature reports of a Karplus-type curve that correlates 3JPH with phosphorus-hydrogen dihedral angle, a recently-reported glycine-derived 1,3,2-oxazaphospholidine (7c) has two hydrogen atoms on the ring with identical PNCH dihedral angles but measured coupling constants of ~6 Hz and 1.5 Hz. DFT calculations were in accord with these values, and suggested that the smaller coupling constant is negative. Experimental evidence of the opposite signs of these coupling constants was obtained by analysis of the ABX NMR spectrum of the new glycine-derived N-p-toluenesulfonyl phosphorus heterocycle 6c. DFT calculations on 6c and on Me2NPCl2 and t-BuPCl2 were also in accord with NMR data, and allowed confirmation of unusual features including a lone pair effect on 3JPH, the negative coupling constant, temperature-dependent chemical shifts due to rotation about the sulfonamide S-N bond, and vicinal phosphorus-hydrogen coupling constants over 40 Hz. Calculation of phosphorus-hydrogen coupling constants both as a function of PYCH dihedral angle θ(Y = O, N, C) and lone pair-PYC dihedral angle ω showed similar θ,ω surfaces for 3JPH with a range of 3JPH from −4.4 Hz to +51 Hz, and demonstrates the large non–Karplus effect of lone-pair conformation on vicinal phosphorus-hydrogen coupling constants. PMID:22612503
Win, Maung Nyan; Klein, Joshua S.; Smolke, Christina D.
2006-01-01
RNA aptamers that bind the opium alkaloid codeine were generated using an iterative in vitro selection process. The binding properties of these aptamers, including equilibrium and kinetic rate constants, were determined through a rapid, high-throughput approach using surface plasmon resonance (SPR) analysis to measure real-time binding. The approach involves direct coupling of the target small molecule onto a sensor chip without utilization of a carrier protein. Two highest binding aptamer sequences, FC5 and FC45 with Kd values of 2.50 and 4.00 μM, respectively, were extensively studied. Corresponding mini-aptamers for FC5 and FC45 were subsequently identified through the described direct coupling Biacore assays. These assays were also employed to confirm the proposed secondary structures of the mini-aptamers. Both aptamers exhibit high specificity to codeine over morphine, which differs from codeine by a methyl group. Finally, the direct coupling method was demonstrated to eliminate potential non-specific interactions that may be associated with indirect coupling methods in which protein linkers are commonly employed. Therefore, in addition to presenting the first RNA aptamers to a subclass of benzylisoquinoline alkaloid molecules, this work highlights a method for characterizing small molecule aptamers that is more robust, precise, rapid and high-throughput than other commonly employed techniques. PMID:17038331
NASA Astrophysics Data System (ADS)
Sunaga, A.; Abe, M.; Hada, M.; Das, B. P.
2016-04-01
The scalar-pseudoscalar (S-PS) interaction, which has been predicted between the electrons and nuclei of atoms and molecules, violates parity- (P -) and time- (T -) reversal symmetries. The electric dipole moment of the electron (eEDM) and the S-PS interaction together give rise to an energy shift in paramagnetic polar molecules, which in principle can be measured. The determination of the S-PS interaction constant, ks ,A, for an atom A could be a sensitive probe of physics beyond the standard model. The upper limit for it can be obtained by combining the results of the measured energy shift mentioned above and the accurate quantum chemical calculation of the S-PS coefficient, Ws ,A. In this work, we use a method based on the four-component relativistic coupled-cluster singles and doubles (RCCSD) method to calculate this coefficient for YbF, one of the most promising candidates for the search of the eEDM and the S-PS interaction. We obtain Ws ,Yb=-40.5 (kHz ) with an estimated error of less than 10% for YbF. We also calculate the effective electric field (Eeff), the molecular dipole moment, and the parallel component of the hyperfine coupling constant (A∥) by the RCCSD method. The discrepancies in the results of these calculations with those of accurate measurements are used to estimate the accuracy of our calculation of Ws ,Yb.
Rusakova, Irina L; Krivdin, Leonid B
2013-11-01
A double perturbation theory (DPT) at the second order level of approximation formalism has been applied to examine the dihedral angle dependence of the Fermi-contact (FC) contribution to nuclear spin-spin coupling constants. The unperturbed wave function of the ground state in DPT was approximated by the Hartree-Fock Slater determinant, while the excited states were treated as the single excited determinants. An analytical expression relating the FC term of vicinal proton-proton spin-spin coupling constants across the aliphatic single carbon-carbon bond to the dihedral angle describing inner rotation around the C-C bond in the ten-electron ten-orbital moiety H-C-C-H has been derived and analyzed. In particular, it has been shown that extrema of (3)J(H,H) are observed at φ = πn, n = 0, ±1, ±2,…, which provides a theoretical background of a well-known semiempirical Karplus equation. PMID:24071769
NASA Astrophysics Data System (ADS)
Masunov, Artëm E.; Gangopadhyay, Shruba
2015-12-01
New method to eliminate the spin-contamination in broken symmetry density functional theory (BS DFT) calculations is introduced. Unlike conventional spin-purification correction, this method is based on canonical Natural Orbitals (NO) for each high/low spin coupled electron pair. We derive an expression to extract the energy of the pure singlet state given in terms of energy of BS DFT solution, the occupation number of the bonding NO, and the energy of the higher spin state built on these bonding and antibonding NOs (not self-consistent Kohn-Sham orbitals of the high spin state). Compared to the other spin-contamination correction schemes, spin-correction is applied to each correlated electron pair individually. We investigate two binuclear Mn(IV) molecular magnets using this pairwise correction. While one of the molecules is described by magnetic orbitals strongly localized on the metal centers, and spin gap is accurately predicted by Noodleman and Yamaguchi schemes, for the other one the gap is predicted poorly by these schemes due to strong delocalization of the magnetic orbitals onto the ligands. We show our new correction to yield more accurate results in both cases.
Rojas, Eduardo; Ayala, Alejandro; Bashir, Adnan; Raya, Alfredo
2008-05-01
We study the dynamical generation of masses for fundamental fermions in quenched quantum electrodynamics, in the presence of magnetics fields of arbitrary strength, by solving the Schwinger-Dyson equation for the fermion self-energy in the rainbow approximation. We employ the Ritus eigenfunction formalism which provides a neat solution to the technical problem of summing over all Landau levels. It is well known that magnetic fields catalyze the generation of fermion mass m for arbitrarily small values of electromagnetic coupling {alpha}. For intense fields it is also well known that m{proportional_to}{radical}(eB). Our approach allows us to span all regimes of parameters {alpha} and eB. We find that m{proportional_to}{radical}(eB) provided {alpha} is small. However, when {alpha} increases beyond the critical value {alpha}{sub c} which marks the onslaught of dynamical fermion masses in vacuum, we find m{proportional_to}{lambda}, the cutoff required to regularize the ultraviolet divergences. Our method permits us to verify the results available in literature for the limiting cases of eB and {alpha}. We also point out the relevance of our work for possible physical applications.
Enomoto-Rogers, Yukiko; Masaki, Hisaharu; Ito, Tetsuya; Furihata, Kazuo; Iwata, Tadahisa
2016-07-01
d-Glucaric acid (GA) is an aldaric acid and consists of an asymmetric acyclic sugar backbone with a carboxyl group positioned at either end of its structure (i.e., the C1 and C6 positions). The purpose of this study was to conduct a conformation analysis of flexible GA as a solution in deuterium oxide by NMR spectroscopy, based on J-resolved conformation analysis using proton-proton ((3) JHH ) and proton-carbon ((2) JCH and (3) JCH ) coupling constants, as well as nuclear overhauser effect spectroscopy (NOESY). The (2) JCH and (3) JCH coupling constants were measured using the J-resolved heteronuclear multiple bond correlation (HMBC) NMR technique. NOESY correlation experiments indicated that H2 and H5 were in close proximity, despite the fact that these protons were separated by too large distance in the fully extended form of the chain structure to provide a NOESY correlation. The validities of the three possible conformers along the three different bonds (i.e., C2C3, C3C4, and C4C5) were evaluated sequentially based on the J-coupling values and the NOESY correlations. The results of these analyses suggested that there were three dominant conformers of GA, including conformer 1, which was H2H3:gauche, H3H4:anti, and H4H5:gauche; conformer 2, which was H2H3:gauche, H3H4:anti, and H4H5:anti; and conformer 3, which was H2H3:gauche, H3H4: gauche, and H4H5:anti. These results also suggested that all three of these conformers exist in equilibrium with each other. Lastly, the results of the current study suggested that the conformational structures of GA in solution were 'bent' rather than being fully extended. Copyright © 2016 John Wiley & Sons, Ltd. PMID:26749401
Muñoz, D; de Graaf, C; Illas, F
2004-07-30
The influence of the basis set size and computational method in the calculation of the magnetic coupling constant J is evaluated using a series of cuprate superconductor parent compounds as a case study. The variational DDCI method and an iterative modification, the IDDCI method, are tested, as well as the perturbative CASPT2 method, with two different reference wave functions. Results show that the DDCI magnetic coupling constant is in rather good agreement with the experiment, although it shows a moderate basis set dependency. The IDDCI results are less dependent on the size of the basis set, but slightly overestimate the magnetic coupling constant. CASPT2 results are nearly independent of the chosen basis set. With a minimal active space values are obtained that are about 20% smaller than the DDCI results. The experimental coupling constant can be reproduced when an extended reference wave function is used. PMID:15139036
NASA Astrophysics Data System (ADS)
Papp, P.; Matejčík, Š.; Mach, P.; Urban, J.; Paidarová, I.; Horáček, J.
2013-06-01
The method of analytic continuation in the coupling constant (ACCC) in combination with use of the statistical Padé approximation is applied to the determination of resonance energy and width of some amino acids and formic acid dimer. Standard quantum chemistry codes provide accurate data which can be used for analytic continuation in the coupling constant to obtain the resonance energy and width of organic molecules with a good accuracy. The obtained results are compared with the existing experimental ones.
Deur, Alexandre; Burkert, Volker; Chen, Jian-Ping; Korsch, Wolfgang
2008-07-01
We present a new extraction of the effective strong coupling constant $\\alpha_{s,g_1}(Q^2)$. The result agrees with a previous determination and extends the measurement of the low and high $Q^2$ behavior of $\\alpha_{s,g_1}(Q^2)$ that was previously deduced from sum rules. In particular, it experimentally verifies the lack of $Q^2$-dependence of $\\alpha_{s,g_1}(Q^2)$ in the low $Q^2$ limit. This fact is necessary for application of the AdS/CFT correspondence to QCD calculations. We provide a physics motivated parameterization of $\\alpha_{s,g_1}(Q^2)$ that can equivalently be used to parameterize the $Q^2$-dependence of the generalized Gerasimov-Drell-Hearn and Bjorken sums.
NASA Astrophysics Data System (ADS)
Masoodi, Hamid Reza; Bagheri, Sotoodeh
2015-09-01
The results of a theoretical study concern with the question of how carbon hybridization affects coupling constants across 13Csbnd X⋯35Clsbnd 19F (X = 19F, 35Cl, 79Br) dihalogen bond are demonstrated in the present work. The NMR calculations are performed at B3LYP/aug-cc-pVTZ and PBE0/aug-cc-pVTZ levels. Here, halomethanes, haloethylenes and haloacetylenes are considered as halogen acceptor and ClF as halogen donor. Similar to |ΔE|, 1XJXsbnd Cl and |2XJXsbnd F| (with the exception of |2XJClsbnd F|) increase as follows: C(sp3) > C(sp2) > C(sp). An opposite order is observed for 1JClsbnd F. Also, the changes of |2XJClsbnd F| are negligible and irregular.
Precision determination of the πN scattering lengths and the charged πNN coupling constant
NASA Astrophysics Data System (ADS)
Ericson, T. E. O.; Loiseau, B.; Thomas, A. W.
2000-01-01
We critically evaluate the isovector GMO sumrule for the charged πNN coupling constant using recent precision data from π-p and π-d atoms and with careful attention to systematic errors. From the π-d scattering length we deduce the pion-proton scattering lengths 1/2(aπ-p + aπ-n) = (-20 +/- 6(statistic)+/-10 (systematic) .10-4m-1πc and 1/2(aπ-p - aπ-n) = (903 +/- 14) . 10-4m-1πc. From this a direct evaluation gives g2c(GMO)/4π = 14.20 +/- 0.07 (statistic)+/-0.13(systematic) or f2c/4π = 0.0786 +/- 0.0008.
NASA Technical Reports Server (NTRS)
Lee, Timothy J.; Dateo, Christopher E.
2005-01-01
The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, denoted CCSD(T), has been used, in conjunction with approximate integral techniques, to compute highly accurate rovibrational spectroscopic constants of cyclopropenylidene, C3H2. The approximate integral technique was proposed in 1994 by Rendell and Lee in order to avoid disk storage and input/output bottlenecks, and today it will also significantly aid in the development of algorithms for distributed memory, massively parallel computer architectures. It is shown in this study that use of approximate integrals does not impact the accuracy of CCSD(T) calculations. In addition, the most accurate spectroscopic data yet for C3H2 is presented based on a CCSD(T)/cc-pVQZ quartic force field that is modified to include the effects of core-valence electron correlation. Cyclopropenylidene is of great astronomical and astrobiological interest because it is the smallest aromatic ringed compound to be positively identified in the interstellar medium, and is thus involved in the prebiotic processing of carbon and hydrogen. The singles and doubles coupled-cluster method that includes a perturbational estimate of
Bhattacharjee, Ujjal; Panda, Anirban; Latif, Iqbal A; Datta, Sambhu N
2010-06-24
Three sets of heterosubstituted, interconvertible, cyclophanediene (CPD), and dihydropyrenes (DDPs) and one such set involving dinitrilepyrenes were examined by UB3LYP broken-symmetry methodology with 6-311++g(d,p) bases. Nitronyl nitroxide and oxoverdazyl (with both N and C terminals) are monoradical centers, whereas CPD and DDP moieties serve as couplers. The photoexcited CPD converts to DDP. The calculated exchange coupling constant (J) for o-VER(N)-DDP-NN is surprisingly high, 6412 cm(-1), and much larger than 28.9 cm(-1) for the CPD species, but the unsubstituted DDP is known to transform readily into pyrene, with the loss of reversibility. Nevertheless, o-VER(N)-(15,16-dinitrile)DDP-NN also has a large J value, 589.4 cm(-1). The corresponding CPD species has J = 53.3 cm(-1). We predict that the latter CPD and DDP diradicals are potential molecules to synthesize photomagnetic materials. The o-VER(N)-DDP-NN can also be an excellent photomagnetic switch at a considerably low temperature. PMID:20509622
Ji Chuengryong ); Amiri, F. )
1990-12-01
Within the framework of leading-order perturbative QCD and using a frozen coupling constant, we calculate the pion and kaon form factors and the cross section of pion and kaon pair production in two-photon collisions. We use the same frozen coupling constant as taken in the nucleon Dirac-form-factor analysis and find that the results for the {pi} and {ital K} form factors, the reactions {gamma}{gamma}{r arrow}{pi}{sup +}{pi}{sup {minus}},{ital K}{sup +}{ital K}{sup {minus}}, and the proton Dirac form factor are in fair agreement with the available experimental data. The cutoff value of the frozen coupling constant used in our analysis is consistent with the theoretical estimation presented by Cornwall.
Krivdin, L.B.; Shcherbakov, V.V.; Bzhezovskii, V.M.; Kalabin, G.A.
1986-10-10
The /sup 13/C-/sup 13/C spin-spin coupling constants between the carbon nuclei of the vinyl group were measured for a series of vinyl ethers. It was established that the unshared electron pairs of the oxygen atom can make a substantial stereospecific contribution to the direct /sup 13/C-/sup 13/C constants of the adjacent nuclei. The observed effect was used to establish the conformational structure of the compounds.
Rusakova, Irina L; Rusakov, Yury Yu; Krivdin, Leonid B
2016-01-01
Indirect relativistic bridge effect (IRBE) and indirect relativistic substituent effect (IRSE) induced by the 'heavy' environment of the IV-th, V-th and VI-th main group elements on the one-bond and geminal (13)C-(1)H spin-spin coupling constants are observed, and spin-orbit parts of these two effects were interpreted in terms of the third-order Rayleigh-Schrödinger perturbation theory. Both effects, IRBE and IRSE, rapidly increase with the total atomic charge of the substituents at the coupled carbon. The accumulation of IRSE for geminal coupling constants is not linear with respect to the number of substituents in contrast to the one-bond couplings where IRSE is an essentially additive quantity. PMID:26352434
Oliveira, A Sofia F; Campos, Sara R R; Baptista, António M; Soares, Cláudio M
2016-06-01
Cytochrome c oxidases (CcOs) are the terminal enzymes of the respiratory chain in mitochondria and most bacteria. These enzymes reduce dioxygen (O2) to water and, simultaneously, generate a transmembrane electrochemical proton gradient. Despite their importance in the aerobic metabolism and the large amount of structural and biochemical data available for the A1-type CcO family, there is still no consensually accepted description of the molecular mechanisms operating in this protein. A substantial number of questions about the CcO's working mechanism remain to be answered, including how the protonation behavior of some key residues is modulated during a reduction cycle and how is the conformation of the protein affected by protonation. The main objective of this work was to study the protonation-conformation coupling in CcOs and identify the molecular factors that control the protonation state of some key residues. In order to directly capture the interplay between protonation and conformational effects, we have performed constant-pH MD simulations of an A1-type CcO inserted into a lipid bilayer in two redox states (oxidized and reduced) at physiological pH. From the simulations, we were able to identify several groups with unusual titration behavior that are highly dependent on the protein redox state, including the A-propionate from heme a and the D-propionate from heme a3, two key groups possibly involved in proton pumping. The protonation state of these two groups is heavily influenced by subtle conformational changes in the protein (notably of R481I and R482I) and by small changes in the hydrogen bond network. PMID:27033303
NASA Astrophysics Data System (ADS)
Oba, Yuki; Kawatsu, Tsutomu; Tachikawa, Masanori
2016-08-01
The on-the-fly ab initio density functional path integral molecular dynamics (PIMD) simulations, which can account for both the nuclear quantum effect and thermal effect, were carried out to evaluate the structures and "reduced" isotropic hyperfine coupling constants (HFCCs) for muoniated and hydrogenated acetone radicals (2-muoxy-2-propyl and 2-hydoxy-2-propyl) in vacuo. The reduced HFCC value from a simple geometry optimization calculation without both the nuclear quantum effect and thermal effect is -8.18 MHz, and that by standard ab initio molecular dynamics simulation with only the thermal effect and without the nuclear quantum effect is 0.33 MHz at 300 K, where these two methods cannot distinguish the difference between muoniated and hydrogenated acetone radicals. In contrast, the reduced HFCC value of the muoniated acetone radical by our PIMD simulation is 32.1 MHz, which is about 8 times larger than that for the hydrogenated radical of 3.97 MHz with the same level of calculation. We have found that the HFCC values are highly correlated with the local molecular structures; especially, the Mu—O bond length in the muoniated acetone radical is elongated due to the large nuclear quantum effect of the muon, which makes the expectation value of the HFCC larger. Although our PIMD result calculated in vacuo is about 4 times larger than the measured experimental value in aqueous solvent, the ratio of these HFCC values between muoniated and hydrogenated acetone radicals in vacuo is in reasonable agreement with the ratio of the experimental values in aqueous solvent (8.56 MHz and 0.9 MHz); the explicit presence of solvent molecules has a major effect on decreasing the reduced muon HFCC of in vacuo calculations for the quantitative reproduction.
Hyperfine coupling constants on inner-sphere water molecules of Gd(III)-based MRI contrast agents.
Esteban-Gómez, David; de Blas, Andrés; Rodríguez-Blas, Teresa; Helm, Lothar; Platas-Iglesias, Carlos
2012-11-12
Herein we present a theoretical investigation of the hyperfine coupling constants (HFCCs) on the inner-sphere water molecules of [Gd(H(2)O)(8)](3+) and different Gd(III)-based magnetic resonance imaging contrast agents such as [Gd(DOTA)(H(2)O)](-), [Gd(DTPA)(H(2)O)](2-), [Gd(DTPA-BMA)(H(2)O)] and [Gd(HP-DO3A)(H(2)O)]. DFT calculations performed on the [Gd(H(2)O)(8)](3+) model system show that both hybrid-GGA functionals (BH&HLYP, B3PW91 and PBE1PBE) and the hybrid meta-GGA functional TPSSh provide (17)O HFCCs in close agreement with the experimental data. The use of all-electron relativistic approaches based on the DKH2 approximation and the use of relativistic effective core potentials (RECP) provide results of essentially the same quality. The accurate calculation of HFCCs on the [Gd(DOTA)(H(2)O)](-), [Gd(DTPA)(H(2)O)](2-), [Gd(DTPA-BMA)(H(2)O)] and [Gd(HP-DO3A)(H(2)O)] complexes requires an adequate description of solvent effects. This was achieved by using a mixed cluster/continuum approach that includes explicitly two second-sphere water molecules. The calculated isotropic (17)O HFCCs (A(iso)) fall within the range 0.40-0.56 MHz, and show deviations from the corresponding experimental values typically lower than 0.05 MHz. The A(iso) values are significantly affected by the distance between the oxygen atom of the coordinated water molecule and the Gd(III) ion, as well as by the orientation of the water molecule plane with respect to the Gd-O vector. (1)H HFCCs of coordinated water molecules and (17)O HFCCs of second-sphere water molecules take values close to zero. PMID:22927182
Zarycz, M. Natalia C. Provasi, Patricio F.; Sauer, Stephan P. A.
2014-10-21
We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the {sup 1}J(C–H) coupling constant of CH{sub 4} using a decomposition into contributions from localized molecular orbitals and compare with the {sup 1}J(N–H) coupling constant in NH{sub 3}. In particular, we discuss the well known fact that uncorrelated coupled Hartree-Fock (CHF) calculations are not able to reproduce the UDS in methane. For this purpose we have implemented for the first time a localized molecular orbital analysis for the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes—SOPPA(CCSD) in the DALTON program. Comparing the changes in the localized orbital contributions at the correlated SOPPA and SOPPA(CCSD) levels and at the uncorrelated CHF level, we find that the latter overestimates the effect of stretching the bond between the coupled atoms on the contribution to the coupling from the localized bonding orbital between these atoms. This disturbs the subtle balance between the molecular orbital contributions, which lead to the UDS in methane.
Improved Measurement of 3J(H αi, N i+1 ) Coupling Constants in H 2O Dissolved Proteins
NASA Astrophysics Data System (ADS)
Löhr, Frank; Schmidt, Jürgen M.; Maurer, Steffen; Rüterjans, Heinz
2001-11-01
A modification to the recently proposed α/β-HN(CO)CA-J TROSY pulse sequence (P. Permi et al., J. Magn. Reson.146, 255-259 (2000)) makes it possible to determine 3J(Hαi, Ni+1) coupling constants from a single E.COSY-type cross-peak pattern rather than from two 1Hα spin-state-edited subspectra. Advantages are increased 15N resolution, critical to extracting accurate 1Hα-15N coupling constants, and minimized differential relaxation due to nested 13Cα and 15N evolution periods. Application of the improved pulse sequence to Desulfovibrio vulgaris flavodoxin results in 3J(Hαi, Ni+1) values being systematically larger than those obtained with the original scheme. Parametrization of the coupling dependence on the protein backbone torsion angle ψ yields the Karplus relation 3J(Hαi, Ni+1)=-1.00 cos2(ψ-120°)+0.65 cos(ψ-120°)-0.15 Hz, with a residual root-mean-square difference of 0.13 Hz between measured and back-calculated coupling constants. The curve compares with data derived from ubiquitin (A. C. Wang and A. Bax, J. Am. Chem. Soc.117, 1810-1813 (1995)), although spanning a slightly larger range of J values in flavodoxin. The orientation of the Ala39/Ser40 peptide link, forming a type-II β-turn in flavodoxin, is twisted against X-ray-derived torsions by approximately 10° in the NMR structure as evident from the analysis of φ- and ψ-related 3J coupling constants. The remaining deviation of some experimental values from the prediction is likely to be due to strong hydrogen bonding, substituent effects, or the additional dependence on the adjacent torsions φ.
Datta, Dipayan Gauss, Jürgen
2015-07-07
We report analytical calculations of isotropic hyperfine-coupling constants in radicals using a spin-adapted open-shell coupled-cluster theory, namely, the unitary group based combinatoric open-shell coupled-cluster (COSCC) approach within the singles and doubles approximation. A scheme for the evaluation of the one-particle spin-density matrix required in these calculations is outlined within the spin-free formulation of the COSCC approach. In this scheme, the one-particle spin-density matrix for an open-shell state with spin S and M{sub S} = + S is expressed in terms of the one- and two-particle spin-free (charge) density matrices obtained from the Lagrangian formulation that is used for calculating the analytic first derivatives of the energy. Benchmark calculations are presented for NO, NCO, CH{sub 2}CN, and two conjugated π-radicals, viz., allyl and 1-pyrrolyl in order to demonstrate the performance of the proposed scheme.
Karp, Daniel A.; Gittis, Apostolos G.; Stahley, Mary R.; Fitch, Carolyn A.; Stites, Wesley E.; García-Moreno E., Bertrand
2007-01-01
The dielectric properties of proteins are poorly understood and difficult to describe quantitatively. This limits the accuracy of methods for structure-based calculation of electrostatic energies and pKa values. The pKa values of many internal groups report apparent protein dielectric constants of 10 or higher. These values are substantially higher than the dielectric constants of 2–4 measured experimentally with dry proteins. The structural origins of these high apparent dielectric constants are not well understood. Here we report on structural and equilibrium thermodynamic studies of the effects of pH on the V66D variant of staphylococcal nuclease. In a crystal structure of this protein the neutral side chain of Asp-66 is buried in the hydrophobic core of the protein and hydrated by internal water molecules. Asp-66 titrates with a pKa value near 9. A decrease in the far UV-CD signal was observed, concomitant with ionization of this aspartic acid, and consistent with the loss of 1.5 turns of α-helix. These data suggest that the protein dielectric constant needed to reproduce the pKa value of Asp-66 with continuum electrostatics calculations is high because the dielectric constant has to capture, implicitly, the energetic consequences of the structural reorganization that are not treated explicitly in continuum calculations with static structures. PMID:17172297
NASA Astrophysics Data System (ADS)
Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Bergauer, T.; Dragicevic, M.; Erö, J.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hartl, C.; Hörmann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Knünz, V.; Krammer, M.; Krätschmer, I.; Liko, D.; Mikulec, I.; Rabady, D.; Rahbaran, B.; Rohringer, H.; Schöfbeck, R.; Strauss, J.; Treberer-Treberspurg, W.; Waltenberger, W.; Wulz, C.-E.; Mossolov, V.; Shumeiko, N.; Suarez Gonzalez, J.; Alderweireldt, S.; Bansal, M.; Bansal, S.; Cornelis, T.; De Wolf, E. A.; Janssen, X.; Knutsson, A.; Luyckx, S.; Ochesanu, S.; Rougny, R.; Van De Klundert, M.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Blekman, F.; Blyweert, S.; D'Hondt, J.; Daci, N.; Heracleous, N.; Keaveney, J.; Lowette, S.; Maes, M.; Olbrechts, A.; Python, Q.; Strom, D.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Onsem, G. P.; Villella, I.; Caillol, C.; Clerbaux, B.; De Lentdecker, G.; Dobur, D.; Favart, L.; Gay, A. P. 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F.; Missiroli, M.; Moran, D.; Brun, H.; Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Brochero Cifuentes, J. A.; Cabrillo, I. J.; Calderon, A.; Duarte Campderros, J.; Fernandez, M.; Gomez, G.; Graziano, A.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Piedra Gomez, J.; Rodrigo, T.; Rodríguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Vila, I.; Vilar Cortabitarte, R.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Benaglia, A.; Bendavid, J.; Benhabib, L.; Benitez, J. F.; Bernet, C.; Bloch, P.; Bocci, A.; Bonato, A.; Bondu, O.; Botta, C.; Breuker, H.; Camporesi, T.; Cerminara, G.; Colafranceschi, S.; D'Alfonso, M.; d'Enterria, D.; Dabrowski, A.; David, A.; De Guio, F.; De Roeck, A.; De Visscher, S.; Di Marco, E.; Dobson, M.; Dordevic, M.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Eugster, J.; Franzoni, G.; Funk, W.; Gigi, D.; Gill, K.; Giordano, D.; Girone, M.; Glege, F.; Guida, R.; Gundacker, S.; Guthoff, M.; Hammer, J.; Hansen, M.; Harris, P.; Hegeman, J.; Innocente, V.; Janot, P.; Kousouris, K.; Krajczar, K.; Lecoq, P.; Lourenço, C.; Magini, N.; Malgeri, L.; Mannelli, M.; Marrouche, J.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moortgat, F.; Morovic, S.; Mulders, M.; Musella, P.; Orsini, L.; Pape, L.; Perez, E.; Perrozzi, L.; Petrilli, A.; Petrucciani, G.; Pfeiffer, A.; Pierini, M.; Pimiä, M.; Piparo, D.; Plagge, M.; Racz, A.; Rolandi, G.; Rovere, M.; Sakulin, H.; Schäfer, C.; Schwick, C.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Steggemann, J.; Stieger, B.; Stoye, M.; Takahashi, Y.; Treille, D.; Tsirou, A.; Veres, G. I.; Wardle, N.; Wöhri, H. K.; Wollny, H.; Zeuner, W. D.; Bertl, W.; Deiters, K.; Erdmann, W.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Kotlinski, D.; Langenegger, U.; Renker, D.; Rohe, T.; Bachmair, F.; Bäni, L.; Bianchini, L.; Buchmann, M. A.; Casal, B.; Chanon, N.; Dissertori, G.; Dittmar, M.; Donegà, M.; Dünser, M.; Eller, P.; Grab, C.; Hits, D.; Hoss, J.; Lustermann, W.; Mangano, B.; Marini, A. C.; Martinez Ruiz del Arbol, P.; Masciovecchio, M.; Meister, D.; Mohr, N.; Nägeli, C.; Nessi-Tedaldi, F.; Pandolfi, F.; Pauss, F.; Peruzzi, M.; Quittnat, M.; Rebane, L.; Rossini, M.; Starodumov, A.; Takahashi, M.; Theofilatos, K.; Wallny, R.; Weber, H. A.; Amsler, C.; Canelli, M. F.; Chiochia, V.; De Cosa, A.; Hinzmann, A.; Hreus, T.; Kilminster, B.; Lange, C.; Millan Mejias, B.; Ngadiuba, J.; Robmann, P.; Ronga, F. J.; Taroni, S.; Verzetti, M.; Yang, Y.; Cardaci, M.; Chen, K. H.; Ferro, C.; Kuo, C. M.; Lin, W.; Lu, Y. J.; Volpe, R.; Yu, S. S.; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Chen, P. H.; Dietz, C.; Grundler, U.; Hou, W.-S.; Kao, K. Y.; Lei, Y. J.; Liu, Y. F.; Lu, R.-S.; Majumder, D.; Petrakou, E.; Tzeng, Y. M.; Wilken, R.; Asavapibhop, B.; Singh, G.; Srimanobhas, N.; Suwonjandee, N.; Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Dozen, C.; Dumanoglu, I.; Eskut, E.; Girgis, S.; Gokbulut, G.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Kayis Topaksu, A.; Onengut, G.; Ozdemir, K.; Ozturk, S.; Polatoz, A.; Sunar Cerci, D.; Tali, B.; Topakli, H.; Vergili, M.; Akin, I. V.; Bilin, B.; Bilmis, S.; Gamsizkan, H.; Isildak, B.; Karapinar, G.; Ocalan, K.; Sekmen, S.; Surat, U. E.; Yalvac, M.; Zeyrek, M.; Albayrak, E. A.; Gülmez, E.; Isildak, B.; Kaya, M.; Kaya, O.; Yetkin, T.; Cankocak, K.; Vardarlı, F. I.; Levchuk, L.; Sorokin, P.; Brooke, J. J.; Clement, E.; Cussans, D.; Flacher, H.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Jacob, J.; Kreczko, L.; Lucas, C.; Meng, Z.; Newbold, D. M.; Paramesvaran, S.; Poll, A.; Senkin, S.; Smith, V. J.; Williams, T.; Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Olaiya, E.; Petyt, D.; Shepherd-Themistocleous, C. H.; Thea, A.; Tomalin, I. R.; Womersley, W. J.; Worm, S. D.; Baber, M.; Bainbridge, R.; Buchmuller, O.; Burton, D.; Colling, D.; Cripps, N.; Cutajar, M.; Dauncey, P.; Davies, G.; Della Negra, M.; Dunne, P.; Ferguson, W.; Fulcher, J.; Futyan, D.; Gilbert, A.; Hall, G.; Iles, G.; Jarvis, M.; Karapostoli, G.; Kenzie, M.; Lane, R.; Lucas, R.; Lyons, L.; Magnan, A.-M.; Malik, S.; Mathias, B.; Nash, J.; Nikitenko, A.; Pela, J.; Pesaresi, M.; Petridis, K.; Raymond, D. M.; Rogerson, S.; Rose, A.; Seez, C.; Sharp, P.; Tapper, A.; Vazquez Acosta, M.; Virdee, T.; Zenz, S. C.; Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leggat, D.; Leslie, D.; Martin, W.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.; Dittmann, J.; Hatakeyama, K.; Kasmi, A.; Liu, H.; Scarborough, T.; Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.; Avetisyan, A.; Bose, T.; Fantasia, C.; Lawson, P.; Richardson, C.; Rohlf, J.; St. John, J.; Sulak, L.; Alimena, J.; Berry, E.; Bhattacharya, S.; Christopher, G.; Cutts, D.; Demiragli, Z.; Dhingra, N.; Ferapontov, A.; Garabedian, A.; Heintz, U.; Kukartsev, G.; Laird, E.; Landsberg, G.; Luk, M.; Narain, M.; Segala, M.; Sinthuprasith, T.; Speer, T.; Swanson, J.; Breedon, R.; Breto, G.; De La Barca Sanchez, M. Calderon; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Gardner, M.; Ko, W.; Lander, R.; Miceli, T.; Mulhearn, M.; Pellett, D.; Pilot, J.; Ricci-Tam, F.; Searle, M.; Shalhout, S.; Smith, J.; Squires, M.; Stolp, D.; Tripathi, M.; Wilbur, S.; Yohay, R.; Cousins, R.; Everaerts, P.; Farrell, C.; Hauser, J.; Ignatenko, M.; Rakness, G.; Takasugi, E.; Valuev, V.; Weber, M.; Burt, K.; Clare, R.; Ellison, J.; Gary, J. W.; Hanson, G.; Heilman, J.; Ivova Rikova, M.; Jandir, P.; Kennedy, E.; Lacroix, F.; Long, O. R.; Luthra, A.; Malberti, M.; Negrete, M. Olmedo; Shrinivas, A.; Sumowidagdo, S.; Wimpenny, S.; Branson, J. G.; Cerati, G. B.; Cittolin, S.; D'Agnolo, R. T.; Holzner, A.; Kelley, R.; Klein, D.; Letts, J.; Macneill, I.; Olivito, D.; Padhi, S.; Palmer, C.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Sudano, E.; Tadel, M.; Tu, Y.; Vartak, A.; Welke, C.; Würthwein, F.; Yagil, A.; Barge, D.; Bradmiller-Feld, J.; Campagnari, C.; Danielson, T.; Dishaw, A.; Dutta, V.; Flowers, K.; Franco Sevilla, M.; Geffert, P.; George, C.; Golf, F.; Gouskos, L.; Incandela, J.; Justus, C.; Mccoll, N.; Richman, J.; Stuart, D.; To, W.; West, C.; Yoo, J.; Apresyan, A.; Bornheim, A.; Bunn, J.; Chen, Y.; Duarte, J.; Mott, A.; Newman, H. B.; Pena, C.; Rogan, C.; Spiropulu, M.; Timciuc, V.; Vlimant, J. R.; Wilkinson, R.; Xie, S.; Zhu, R. Y.; Azzolini, V.; Calamba, A.; Carlson, B.; Ferguson, T.; Iiyama, Y.; Paulini, M.; Russ, J.; Vogel, H.; Vorobiev, I.; Cumalat, J. P.; Ford, W. T.; Gaz, A.; Krohn, M.; Luiggi Lopez, E.; Nauenberg, U.; Smith, J. G.; Stenson, K.; Ulmer, K. A.; Wagner, S. R.; Alexander, J.; Chatterjee, A.; Chaves, J.; Chu, J.; Dittmer, S.; Eggert, N.; Mirman, N.; Nicolas Kaufman, G.; Patterson, J. R.; Ryd, A.; Salvati, E.; Skinnari, L.; Sun, W.; Teo, W. D.; Thom, J.; Thompson, J.; Tucker, J.; Weng, Y.; Winstrom, L.; Wittich, P.; Winn, D.; Abdullin, S.; Albrow, M.; Anderson, J.; Apollinari, G.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bolla, G.; Burkett, K.; Butler, J. N.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gao, Y.; Gottschalk, E.; Gray, L.; Green, D.; Grünendahl, S.; Gutsche, O.; Hanlon, J.; Hare, D.; Harris, R. M.; Hirschauer, J.; Hooberman, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Kaadze, K.; Klima, B.; Kreis, B.; Kwan, S.; Linacre, J.; Lincoln, D.; Lipton, R.; Liu, T.; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Martinez Outschoorn, V. I.; Maruyama, S.; Mason, D.; McBride, P.; Merkel, P.; Mishra, K.; Mrenna, S.; Musienko, Y.; Nahn, S.; Newman-Holmes, C.; O'Dell, V.; Prokofyev, O.; Sexton-Kennedy, E.; Sharma, S.; Soha, A.; Spalding, W. J.; Spiegel, L.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vidal, R.; Whitbeck, A.; Whitmore, J.; Yang, F.; Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Carver, M.; Cheng, T.; Curry, D.; Das, S.; De Gruttola, M.; Di Giovanni, G. P.; Field, R. D.; Fisher, M.; Furic, I. K.; Hugon, J.; Konigsberg, J.; Korytov, A.; Kypreos, T.; Low, J. F.; Matchev, K.; Milenovic, P.; Mitselmakher, G.; Muniz, L.; Rinkevicius, A.; Shchutska, L.; Snowball, M.; Sperka, D.; Yelton, J.; Zakaria, M.; Hewamanage, S.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.; Adams, T.; Askew, A.; Bochenek, J.; Diamond, B.; Haas, J.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Prosper, H.; Veeraraghavan, V.; Weinberg, M.; Baarmand, M. M.; Hohlmann, M.; Kalakhety, H.; Yumiceva, F.; Adams, M. R.; Apanasevich, L.; Bazterra, V. E.; Berry, D.; Betts, R. R.; Bucinskaite, I.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Khalatyan, S.; Kurt, P.; Moon, D. H.; O'Brien, C.; Silkworth, C.; Turner, P.; Varelas, N.; Bilki, B.; Clarida, W.; Dilsiz, K.; Duru, F.; Haytmyradov, M.; Merlo, J.-P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Ogul, H.; Onel, Y.; Ozok, F.; Penzo, A.; Rahmat, R.; Sen, S.; Tan, P.; Tiras, E.; Wetzel, J.; Yi, K.; Barnett, B. A.; Blumenfeld, B.; Bolognesi, S.; Fehling, D.; Gritsan, A. V.; Maksimovic, P.; Martin, C.; Swartz, M.; Baringer, P.; Bean, A.; Benelli, G.; Bruner, C.; Kenny, R. P.; Malek, M.; Murray, M.; Noonan, D.; Sanders, S.; Sekaric, J.; Stringer, R.; Wang, Q.; Wood, J. S.; Chakaberia, I.; Ivanov, A.; Khalil, S.; Makouski, M.; Maravin, Y.; Saini, L. K.; Shrestha, S.; Skhirtladze, N.; Svintradze, I.; Gronberg, J.; Lange, D.; Rebassoo, F.; Wright, D.; Baden, A.; Belloni, A.; Calvert, B.; Eno, S. C.; Gomez, J. A.; Hadley, N. J.; Kellogg, R. G.; Kolberg, T.; Lu, Y.; Marionneau, M.; Mignerey, A. C.; Pedro, K.; Skuja, A.; Tonjes, M. B.; Tonwar, S. C.; Apyan, A.; Barbieri, R.; Bauer, G.; Busza, W.; Cali, I. A.; Chan, M.; Di Matteo, L.; Gomez Ceballos, G.; Goncharov, M.; Gulhan, D.; Klute, M.; Lai, Y. S.; Lee, Y.-J.; Levin, A.; Luckey, P. D.; Ma, T.; Paus, C.; Ralph, D.; Roland, C.; Roland, G.; Stephans, G. S. F.; Stöckli, F.; Sumorok, K.; Velicanu, D.; Veverka, J.; Wyslouch, B.; Yang, M.; Zanetti, M.; Zhukova, V.; Dahmes, B.; Gude, A.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Mans, J.; Pastika, N.; Rusack, R.; Singovsky, A.; Tambe, N.; Turkewitz, J.; Acosta, J. G.; Oliveros, S.; Avdeeva, E.; Bloom, K.; Bose, S.; Claes, D. R.; Dominguez, A.; Gonzalez Suarez, R.; Keller, J.; Knowlton, D.; Kravchenko, I.; Lazo-Flores, J.; Malik, S.; Meier, F.; Snow, G. R.; Zvada, M.; Dolen, J.; Godshalk, A.; Iashvili, I.; Kharchilava, A.; Kumar, A.; Rappoccio, S.; Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Haley, J.; Massironi, A.; Morse, D. M.; Nash, D.; Orimoto, T.; Trocino, D.; Wang, R. J.; Wood, D.; Zhang, J.; Hahn, K. A.; Kubik, A.; Mucia, N.; Odell, N.; Pollack, B.; Pozdnyakov, A.; Schmitt, M.; Stoynev, S.; Sung, K.; Velasco, M.; Won, S.; Brinkerhoff, A.; Chan, K. M.; Drozdetskiy, A.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Luo, W.; Lynch, S.; Marinelli, N.; Pearson, T.; Planer, M.; Ruchti, R.; Valls, N.; Wayne, M.; Wolf, M.; Woodard, A.; Antonelli, L.; Brinson, J.; Bylsma, B.; Durkin, L. S.; Flowers, S.; Hart, A.; Hill, C.; Hughes, R.; Kotov, K.; Ling, T. Y.; Puigh, D.; Rodenburg, M.; Smith, G.; Winer, B. L.; Wolfe, H.; Wulsin, H. W.; Driga, O.; Elmer, P.; Hardenbrook, J.; Hebda, P.; Hunt, A.; Koay, S. A.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Piroué, P.; Quan, X.; Saka, H.; Stickland, D.; Tully, C.; Werner, J. S.; Zuranski, A.; Brownson, E.; Mendez, H.; Ramirez Vargas, J. E.; Barnes, V. E.; Benedetti, D.; Bortoletto, D.; De Mattia, M.; Gutay, L.; Hu, Z.; Jha, M. K.; Jones, M.; Jung, K.; Kress, M.; Leonardo, N.; Lopes Pegna, D.; Maroussov, V.; Miller, D. H.; Neumeister, N.; Radburn-Smith, B. C.; Shi, X.; Shipsey, I.; Silvers, D.; Svyatkovskiy, A.; Wang, F.; Xie, W.; Xu, L.; Yoo, H. D.; Zablocki, J.; Zheng, Y.; Parashar, N.; Stupak, J.; Adair, A.; Akgun, B.; Ecklund, K. M.; Geurts, F. J. M.; Li, W.; Michlin, B.; Padley, B. P.; Redjimi, R.; Roberts, J.; Zabel, J.; Betchart, B.; Bodek, A.; Covarelli, R.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Ferbel, T.; Garcia-Bellido, A.; Goldenzweig, P.; Han, J.; Harel, A.; Khukhunaishvili, A.; Petrillo, G.; Vishnevskiy, D.; Ciesielski, R.; Demortier, L.; Goulianos, K.; Lungu, G.; Mesropian, C.; Arora, S.; Barker, A.; Chou, J. P.; Contreras-Campana, C.; Contreras-Campana, E.; Duggan, D.; Ferencek, D.; Gershtein, Y.; Gray, R.; Halkiadakis, E.; Hidas, D.; Kaplan, S.; Lath, A.; Panwalkar, S.; Park, M.; Patel, R.; Salur, S.; Schnetzer, S.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.; Rose, K.; Spanier, S.; York, A.; Bouhali, O.; Castaneda Hernandez, A.; Eusebi, R.; Flanagan, W.; Gilmore, J.; Kamon, T.; Khotilovich, V.; Krutelyov, V.; Montalvo, R.; Osipenkov, I.; Pakhotin, Y.; Perloff, A.; Roe, J.; Rose, A.; Safonov, A.; Sakuma, T.; Suarez, I.; Tatarinov, A.; Akchurin, N.; Cowden, C.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Faulkner, J.; Kovitanggoon, K.; Kunori, S.; Lee, S. W.; Libeiro, T.; Volobouev, I.; Appelt, E.; Delannoy, A. G.; Greene, S.; Gurrola, A.; Johns, W.; Maguire, C.; Mao, Y.; Melo, A.; Sharma, M.; Sheldon, P.; Snook, B.; Tuo, S.; Velkovska, J.; Arenton, M. W.; Boutle, S.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Li, H.; Lin, C.; Neu, C.; Wood, J.; Clarke, C.; Harr, R.; Karchin, P. E.; Kottachchi Kankanamge Don, C.; Lamichhane, P.; Sturdy, J.; Belknap, D. A.; Carlsmith, D.; Cepeda, M.; Dasu, S.; Dodd, L.; Duric, S.; Friis, E.; Hall-Wilton, R.; Herndon, M.; Hervé, A.; Klabbers, P.; Lanaro, A.; Lazaridis, C.; Levine, A.; Loveless, R.; Mohapatra, A.; Ojalvo, I.; Perry, T.; Pierro, G. A.; Polese, G.; Ross, I.; Sarangi, T.; Savin, A.; Smith, W. H.; Taylor, D.; Verwilligen, P.; Vuosalo, C.; Woods, N.
2015-06-01
The inclusive jet cross section for proton-proton collisions at a centre-of-mass energy of 7 was measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0. The measurement covers a phase space up to 2 in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantum chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass is determined to be , which is in agreement with the world average.
Hendrickx, Pieter MS; Martins, José C
2008-01-01
Background The advent of combinatorial chemistry has revived the interest in five-membered heterocyclic rings as scaffolds in pharmaceutical research. They are also the target of modifications in nucleic acid chemistry. Hence, the characterization of their conformational features is of considerable interest. This can be accomplished from the analysis of the 3JHH scalar coupling constants. Results A freely available program including an easy-to-use graphical user interface (GUI) has been developed for the calculation of five-membered ring conformations from scalar coupling constant data. A variety of operational modes and parameterizations can be selected by the user, and the coupling constants and electronegativity parameters can be defined interactively. Furthermore, the possibility of generating high-quality graphical output of the conformational space accessible to the molecule under study facilitates the interpretation of the results. These features are illustrated via the conformational analysis of two 4'-thio-2'-deoxynucleoside analogs. Results are discussed and compared with those obtained using the original PSEUROT program. Conclusion A user-friendly Matlab interface has been developed and tested. This should considerably improve the accessibility of this kind of calculations to the chemical community. PMID:18950513
Wodyński, Artur; Pecul, Magdalena
2014-01-14
The {sup 1}J{sub CC} and {sup 1}J{sub CH} spin-spin coupling constants have been calculated by means of density functional theory (DFT) for a set of derivatives of aliphatic hydrocarbons substituted with I, At, Cd, and Hg in order to evaluate the substituent and relativistic effects for these properties. The main goal was to estimate HALA (heavy-atom-on-light-atom) effects on spin-spin coupling constants and to explore the factors which may influence the HALA effect on these properties, including the nature of the heavy atom substituent and carbon hybridization. The methods applied range, in order of reduced complexity, from Dirac-Kohn-Sham method (density functional theory with four-component Dirac-Coulomb Hamiltonian), through DFT with two- and one-component Zeroth Order Regular Approximation (ZORA) Hamiltonians, to scalar non-relativistic effective core potentials with the non-relativistic Hamiltonian. Thus, we are able to compare the performance of ZORA-DFT and Dirac-Kohn-Sham methods for modelling of the HALA effects on the spin-spin coupling constants.
Wodyński, Artur; Pecul, Magdalena
2014-01-14
The (1)JCC and (1)JCH spin-spin coupling constants have been calculated by means of density functional theory (DFT) for a set of derivatives of aliphatic hydrocarbons substituted with I, At, Cd, and Hg in order to evaluate the substituent and relativistic effects for these properties. The main goal was to estimate HALA (heavy-atom-on-light-atom) effects on spin-spin coupling constants and to explore the factors which may influence the HALA effect on these properties, including the nature of the heavy atom substituent and carbon hybridization. The methods applied range, in order of reduced complexity, from Dirac-Kohn-Sham method (density functional theory with four-component Dirac-Coulomb Hamiltonian), through DFT with two- and one-component Zeroth Order Regular Approximation (ZORA) Hamiltonians, to scalar non-relativistic effective core potentials with the non-relativistic Hamiltonian. Thus, we are able to compare the performance of ZORA-DFT and Dirac-Kohn-Sham methods for modelling of the HALA effects on the spin-spin coupling constants. PMID:24437889
NASA Astrophysics Data System (ADS)
Wodyński, Artur; Pecul, Magdalena
2014-01-01
The 1JCC and 1JCH spin-spin coupling constants have been calculated by means of density functional theory (DFT) for a set of derivatives of aliphatic hydrocarbons substituted with I, At, Cd, and Hg in order to evaluate the substituent and relativistic effects for these properties. The main goal was to estimate HALA (heavy-atom-on-light-atom) effects on spin-spin coupling constants and to explore the factors which may influence the HALA effect on these properties, including the nature of the heavy atom substituent and carbon hybridization. The methods applied range, in order of reduced complexity, from Dirac-Kohn-Sham method (density functional theory with four-component Dirac-Coulomb Hamiltonian), through DFT with two- and one-component Zeroth Order Regular Approximation (ZORA) Hamiltonians, to scalar non-relativistic effective core potentials with the non-relativistic Hamiltonian. Thus, we are able to compare the performance of ZORA-DFT and Dirac-Kohn-Sham methods for modelling of the HALA effects on the spin-spin coupling constants.
Carlomagno, Teresa; Hennig, Mirko; Williamson, James R
2002-01-01
A quantitative analysis of JPH scalar couplings in nucleic acids is difficult due to small couplings to phosphorus, the extreme overlap of the sugar protons and the fast relaxation of the spins involved in the magnetization transfer. Here we present a new methodology that relies on heteronuclear Constant Time Correlation Spectroscopy (CT-COSY). The three vicinal 3JPH3', 3JPHS' and 3JPHS" scalar couplings can be obtained by monitoring the intensity decay of the P1-H3'(i-1) peak as a function of the constant time T in a 2D correlation map. The advantage of the new method resides in the possibility of measuring the two 3JPH5' and 3JPH5" scalar couplings even in the presence of overlapped H5'/H5" resonances, since the quantitative information is extracted from the intensity decay of the P-H3' peak. Moreover, the relaxation of the H3' proton is considerably slower than that of the H5'/H5" geminal protons and the commonly populated conformations of the phosphate backbone are associated with large 3JPH3' couplings and relatively small 3JPH5'/H5". These two facts lead to optimal signal-to-noise ratio for the P-H3' correlation compared to the P-H5'/H5" correlation. The heteronuclear CT-COSY experiment is suitable for oligonucleotides in the 10-15 kDa molecular mass range and has been applied to the 30mer HIV-2 TAR RNA. The methodology presented here can be used to measure P-H dipolar couplings (DPH) as well. We will present qualitative results for the measurement of P-Hbase and P-H2' dipolar couplings in the HIV-2 TAR RNA and will discuss the reasons that so far precluded the quantification of the DPHS for the 30mer RNA. PMID:11885982
NASA Astrophysics Data System (ADS)
Fuyuto, Kaori; Senaha, Eibun
2014-07-01
We improve the sphaleron decoupling condition in the real singlet-extended standard model (SM). The sphaleron energy is obtained using the finite-temperature one-loop effective potential with daisy resummation. For moderate values of the model parameters, the sphaleron decoupling condition is found to be vC/TC>(1.1-1.2), where TC denotes a critical temperature and vC is the corresponding vacuum expectation value of the doublet Higgs field at TC. We also investigate the deviation of the triple Higgs boson coupling from its standard model value in the region where the improved sphaleron decoupling condition is satisfied. As a result of the improvement, the deviation of the triple Higgs boson coupling gets more enhanced. In a typical case, if the Higgs couplings to the gauge bosons/fermions deviate from the SM values by about 3 (10)%, the deviation of the triple Higgs boson coupling can be as large as about 16 (50)%, which is about 4 (8)% larger than that based on the conventional criterion vC/TC>1.
Kutateladze, Andrei G; Mukhina, Olga A
2015-05-15
We previously developed a reliable method for multiparametric scaling of Fermi contacts to achieve fast and accurate prediction of proton-proton spin-spin coupling constants (SSCC) in (1)H NMR. We now report that utilization of NBO hybridization coefficients for carbon atoms in the involved C-H bonds allows for a significant simplification of this parametric scheme, requiring only four general types of SSCCs: geminal, vicinal, 1,3-, and long-range constants. The method is optimized for inexpensive B3LYP/6-31G(d) molecular geometries. A new DU8 basis set, based on a training set of 475 experimental spin-spin coupling constants, is developed for hydrogen and common non-hydrogen atoms (Li, B, C, N, O, F, Si, P, S, Cl, Se, Br, I) to calculate Fermi contacts. On a test set of 919 SSCCs from a diverse collection of natural products and complex synthetic molecules the method gave excellent accuracy of 0.29 Hz (rmsd) with the maximum unsigned error not exceeding 1 Hz. PMID:25885091
Zarycz, M. Natalia C. Provasi, Patricio F.; Sauer, Stephan P. A.
2015-12-28
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
NASA Astrophysics Data System (ADS)
Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.
2015-12-01
It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH4, NH3, H2O, SiH4, PH3, SH2, C2H2, C2H4, and C2H6. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.
Reinsperger, Tony; Luy, Burkhard
2014-02-01
Heteronuclear one-bond couplings are of interest for various aspects of structural analysis of small organic molecules, including for example the distinction of axial and equatorial protons or the use of RDCs as angular constraints. Such couplings are most easily measured from pure doublets in HSQC-type spectra. Recently, the fully decoupled RESET HSQC experiment was reported and several other so-called pure-shift methods followed that allow for the removal of splittings due to homonuclear scalar interactions in one and two-dimensional NMR. In this work we present broadband homonuclear decoupled CLIP/CLAP-RESET experiments based on an isotope-selective BIRD filter element using a recently reported improved version of Zangger-Sterk data chunking. The concatenated FIDs result in multiplets in which most homonuclear splittings are removed while the heteronuclear one-bond couplings are retained. Couplings can be extracted in an IPAP fashion without scaling of subspectra by the use of optimized coherence transfer elements like the COB-INEPT. The method leads to complete homonuclear decoupling for CH groups and CH3 groups in isotropic samples, but leaves residual splittings with antiphase contributions for e.g. CH2 groups due to (2)JHH coupling evolution that is not affected by the BIRD element. For this case we present a constant-time version of the proposed BIRD decoupling scheme with full homonuclear decoupling. In addition, the effects of strong coupling are discussed. Strong coupling artifacts cannot be circumvented, but the proposed experiments allow their distinct recognition. PMID:24365099
g{sub {Sigma}{sub Q{Sigma}{sub Q{pi}}}}coupling constant via light cone QCD sum rules
Azizi, K.; Bayar, M.; Ozpineci, A.; Sarac, Y.
2010-10-01
Using the most general form of the interpolating currents, the coupling constants g{sub {Sigma}{sub b{Sigma}{sub b{pi}}}}and g{sub {Sigma}{sub c{Sigma}{sub c{pi}}}}are calculated within the light cone QCD sum rules approach. It is found that g{sub {Sigma}{sub c{Sigma}{sub c{pi}=}}}-8.0{+-}1.7 and g{sub {Sigma}{sub b{Sigma}{sub b{pi}=}}}-11.0{+-}2.1.
Vajpai, Navratna; Gentner, Martin; Huang, Jie-Rong; Blackledge, Martin; Grzesiek, Stephan
2010-03-10
Current NMR information on side-chain conformations of unfolded protein states is sparse due to the poor dispersion particularly of side-chain proton resonances. We present here optimized schemes for the detection of (3)J(HalphaHbeta), (3)J(NHbeta), and (3)J(C'Hbeta) scalar and (1)D(CbetaHbeta) residual dipolar couplings (RDCs) in unfolded proteins. For urea-denatured ubiquitin and protein G, up to six (3)J-couplings to (1)H(beta) are detected, which define the chi(1) angle at very high precision. Interpretation of the (3)J couplings by a model of mixed staggered chi(1) rotamers yields excellent agreement and also provides stereoassignments for (1)H(beta) methylene protons. For all observed amino acids with the exception of leucine, the chemical shift of (1)H(beta3) protons was found downfield from (1)H(beta2). For most residues, the precision of individual chi(1) rotamer populations is better than 2%. The experimental chi(1) rotamer populations are in the vicinity of averages obtained from coil regions in folded protein structures. However, individual variations from these averages of up to 40% are highly significant and indicate sequence- and residue-specific interactions. Particularly strong deviations from the coil average are found for serine and threonine residues, an effect that may be explained by a weakening of side-chain to backbone hydrogen bonds in the urea-denatured state. The measured (1)D(CbetaHbeta) RDCs correlate well with predicted RDCs that were calculated from a sterically aligned coil model ensemble and the (3)J-derived chi(1) rotamer populations. This agreement supports the coil model as a good first approximation of the unfolded state. Deviations between measured and predicted values at certain sequence locations indicate that the description of the local backbone conformations can be improved by incorporation of the RDC information. The ease of detection of a large number of highly precise side-chain RDCs opens the possibility for a more
NASA Astrophysics Data System (ADS)
Wellard, R. Mark; Shehan, B. Philip; Craik, David J.; Adam, William R.
The quadrupole coupling constants (qcc) for 39K and 23Na ions in glycerol have been calculated from linewidths measured as a function of temperature (which in turn results in changes in solution viscosity). The qcc of 39K in glycerol is found to be 1.7 MHz, and that of 23Na is 1.6 MHz. The relaxation behavior of 39K and 23Na ions in glycerol shows magnetic field and temperature dependence consistent with the equations for transverse relaxation more commonly used to describe the reorientation of nuclei in a molecular framework with intramolecular field gradients. It is shown, however, that τ c is not simply proportional to the ratio of viscosity/temperature (η T). The 39K qcc in glycerol and the value of 1.3 MHz estimated for this nucleus in aqueous solution are much greater than values of 0.075 to 0.12 MHz calculated from T 2 measurements of 39K in freshly excised rat tissues. This indicates that, in biological samples, processes such as exchange of potassium between intracellular compartments or diffusion of ions through locally ordered regions play a significant role in determining the effective quadrupole coupling constant and correlation time governing 39K relaxation. T1 and T2 measurements of rat muscle at two magnetic fields also indicate that a more complex correlation function may be required to describe the relaxation of 39K in tissue. Similar results and conclusions are found for 23Na.
NASA Astrophysics Data System (ADS)
Hadipour, N. L.; Elmi, F.
2003-03-01
Nuclear quadrupole coupling constants ( χ) of 27Al, 35Cl and 81Br in AlX 3 monomers as well as Al 2X 6 (X=Cl, Br) dimers are calculated at the RHF/6-311G* and B 3LYP/6-311G* levels, using G AUSSIAN 98 package. Correlations are made between χ and dihedral angles θ, of Al 2X 6. These θs are produced through the ring puckering motions about the hinge line which joins the two bridge halogens (X b). Nuclear quadrupole coupling constants of 35Cl, 81Br and 27Al are used as probes for monitoring the departure of the symmetry of Al 2X 6 from a high symmetry point group D 2h to a lower one. The χs of chlorine nuclei of AlCl 3 differ significantly from those of Al 2Cl 6. These differences appear negligible for AlBr 3 in comparison to Al 2Br 6. This work demonstrates the considerable sensitivity of nuclear quadrupole resonance in distinguishing between Al 2X 6 conformers. This is in comparison to the usage of energy differences which is customarily employed.
Reta, Daniel; Moreira, Ibério de P R; Illas, Francesc
2016-07-12
In the most general case of three electrons in three symmetry unrelated centers with Ŝ1 = Ŝ2 = Ŝ3 = 1/2 localized magnetic moments, the low energy spectrum consists of one quartet (Q) and two doublet (D1, D2) pure spin states. The energy splitting between these spin states can be described with the well-known Heisenberg-Dirac-Van Vleck (HDVV) model spin Hamiltonian, and their corresponding energy expressions are expressed in terms of the three different two-body magnetic coupling constants J12, J23, and J13. However, the values of all three magnetic coupling constants cannot be extracted using the calculated energy of the three spin-adapted states since only two linearly independent energy differences between pure spin states exist. This problem has been recently investigated by Reta et al. (J. Chem. Theory Comput. 2015, 11, 3650), resulting in an alternative proposal to the original Noodleman's broken symmetry mapping approach. In the present work, this proposal is validated by means of ab initio effective Hamiltonian theory, which allows a direct extraction of all three J values from the one-to-one correspondence between the matrix elements of both effective and HDVV Hamiltonian. The effective Hamiltonian matrix representation has been constructed from configuration interaction wave functions for the three spin states obtained for two model systems showing a different degree of delocalization of the unpaired electrons. These encompass a trinuclear Cu(II) complex and a π-conjugated purely organic triradical. PMID:27231983
NASA Astrophysics Data System (ADS)
Obenchain, Daniel A.; Frank, Derek S.; Novick, Stewart E.; Klemperer, William
2015-06-01
A recent investigation of the HOD-N_2O complex measuring the OH + OD excited band in the near-IR was completed by Foldes et al. During this study, one of us (WAK) was contacted about the position of deuterium in the HOD-N_2O complex, as his group completed the original microwave study of H_2O-N_2O and its deuterated isotopologues ,2861. in 1992. The results of this microwave study did not give the orientation of HOD in the complex, however, we present here a supplementary study to the original microwave work using a Balle-Flygare cavity instrument, attempting to determine the orientation of HOD relative to the N_2O. In addition to a Kraitchman and a least-squares inertial structure fit of the molecule, we present the nuclear quadrupole coupling tensor of deuterium to determine the position of HOD in the complex. Földes, T; Lauzin, C.; Vanfleteren, T.; Herman, M.; Lièvin, J.; Didriche. K. High-resolution, near-infrared CW-CRDS and ab initio investigations of N_2O-HDO.Mol. Phys. 2015, 113(5),473-482. Zolandz, D.; Yaron, D.; Peterson, K.I.; Klemperer, W. Water in weak interactions: The structure of the water-nitrous oxide complex. J. Chem. Phys. 1992, 97
Dissertori, G.; Gehrmann-DeRidder, A.; Gehrmann, T.; Glover, E. W. N.; Heinrich, G.; Stenzel, H.
2010-02-19
We present the first determination of the strong coupling constant from the three-jet rate in e{sup +}e{sup -} annihilation at LEP, based on a next-to-next-to-leading-order (NNLO) perturbative QCD prediction. More precisely, we extract {alpha}{sub s}(M{sub Z}) by fitting perturbative QCD predictions at O({alpha}{sub s}{sup 3}) to data from the ALEPH experiment at LEP. Over a large range of the jet-resolution parameter y{sub cut}, this observable is characterized by small nonperturbative corrections and an excellent stability under renormalization scale variation. We find {alpha}{sub s}(M{sub Z})=0.1175+-0.0020(expt)+-0.0015(theor), which is more accurate than the values of {alpha}{sub s}(M{sub Z}) from e{sup +}e{sup -} event-shape data currently used in the world average.
Sasmal, Sudip; Pathak, Himadri; Nayak, Malaya K; Vaval, Nayana; Pal, Sourav
2015-08-28
The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector method in the coupled cluster single- and double- excitation approximation with four component Dirac spinor. This is an important quantity to set the upper bound limit of the electron electric dipole moment. Further, we have calculated molecular dipole moment and parallel magnetic hyperfine structure constant (A‖) of (207)Pb in PbF to test the accuracy of the wavefunction obtained in the Z-vector method. The outcome of our calculations clearly suggests that the core electrons have significant contribution to the "atom in compound" properties. PMID:26328830
Contreras, Rubén H; Llorente, Tomás; Ducati, Lucas Colucci; Tormena, Cláudio Francisco
2014-07-10
At present times it is usual practice to mark biological compounds replacing an H for an F atom to study, by means of (19)F NMR spectroscopy, aspects such as binding sites and molecular folding features. This interesting methodology could nicely be improved if it is known how proximity interactions on the F atom affect its electronic structure as gauged through high-resolution (19)F NMR spectroscopy. This is the main aim of the present work and, to this end, differently substituted peri-difluoronaphthalenes are chosen as model systems. In such compounds are rationalized some interesting aspects of the diamagnetic and paramagnetic parts of the (19)F nuclear magnetic shielding tensor as well as the transmission mechanisms for the PSO and FC contributions to (4)JF1F8 indirect nuclear spin-spin coupling constants. PMID:24935717
Togunde, Oluranti Paul; Oakes, Ken; Servos, Mark; Pawliszyn, Janusz
2012-09-12
This study aims to use solid phase microextraction (SPME), a simple tool to investigate diffusion rate (time) constant of selected pharmaceuticals in gel and fish muscle by comparing desorption rate of diffusion of the drugs in both agarose gel prepared with phosphate-buffered saline (PBS; pH 7.4) and fish muscle. The gel concentration (agarose gel model) that could be used to simulate tissue matrix (fish muscle) for free diffusion of drugs under in vitro and in vivo conditions was determined to model mass transfer phenomena between fibre polymer coating and environmental matrix such that partition coefficients and desorption time constant (diffusion coefficient) can be determined. SPME procedure involves preloading the extraction phase (fibre) with the standards from spiked PBS for 1h via direct extraction. Subsequently, the preloaded fibre is introduced to the sample such fish or agarose gel for specified time ranging from 0.5 to 60 h. Then, fibre is removed at specified time and desorbed in 100 μL of desorption solution (acetonitrile: water 1:1) for 90 min under agitation speed of 1000 rpm. The samples extract were immediately injected to the instrument and analysed using liquid chromatography coupled with tandem mass spectrometry (LC/MS/MS). The limit of detection of the method in gel and fish muscle was 0.01-0.07 ng mL(-1) and 0.07-0.34 ng g(-1), respectively, while the limit quantification was 0.10-0.20 ng mL(-1) in gel samples and 0.40-0.97 ng g(-1) in fish sample. The reproducibility of the method was good (5-15% RSD). The results suggest that kinetics of desorption of the compounds in fish tissue and different viscosity of gel can be determined using desorption time constant. In this study, desorption time constant which is directly related to desorption rate (diffusion kinetics) of selected drugs from the fibre to the gel matrix is faster as the viscosity of the gel matrix reduces from 2% (w/v) to 0.8% (w/v). As the concentration of gel reduces
Rusakova, Irina L; Rusakov, Yury Yu; Krivdin, Leonid B
2016-06-01
This work reports on the comprehensive calculation of the NMR one-bond spin-spin coupling constants (SSCCs) involving carbon and tellurium, (1) J((125) Te,(13) C), in four representative compounds: Te(CH3 )2 , Te(CF3 )2 , Te(CCH)2 , and tellurophene. A high-level computational treatment of (1) J((125) Te,(13) C) included calculations at the SOPPA level taking into account relativistic effects evaluated at the 4-component RPA and DFT levels of theory, vibrational corrections, and solvent effects. The consistency of different computational approaches including the level of theory of the geometry optimization of tellurium-containing compounds, basis sets, and methods used for obtainig spin-spin coupling values have also been discussed in view of reproducing the experimental values of the tellurium-carbon SSCCs. Relativistic corrections were found to play a major role in the calculation of (1) J((125) Te,(13) C) reaching as much as almost 50% of the total value of (1) J((125) Te,(13) C) while relativistic geometrical effects are of minor importance. The vibrational and solvent corrections account for accordingly about 3-6% and 0-4% of the total value. It is shown that taking into account relativistic corrections, vibrational corrections and solvent effects at the DFT level essentially improves the agreement of the non-relativistic theoretical SOPPA results with experiment. © 2016 Wiley Periodicals, Inc. PMID:26931355
NASA Astrophysics Data System (ADS)
Farjon, Jonathan; Bermel, Wolfgang; Griesinger, Christian
2006-05-01
In weakly orienting media such as poly-γ-benzyl- L-glutamate (PBLG) a polymer that forms a chiral liquid crystal in organic solvents, the spectral resolution for embedded molecules is usually poor because of numerous 1H, 1H dipolar couplings that generally broaden proton spectra. Therefore 1H, 13C dipolar couplings are difficult or impossible to measure. Here, we incorporate Flip-Flop decoupling during detection into an HSQC experiment. Flip-Flop removes the 1H, 1H dipolar couplings and scales the chemical shifts of the protons as well as the 1H, 13C dipolar couplings during detection. A resolution gain by a factor 1.5-4.2 and improved signal intensity by an average factor of 1.6-1.7 have been obtained. This technique is demonstrated on (+)-menthol dissolved in a PBLG/CDCl 3 phase.
DAI,YANG; BORISOV,ALEXEY B.; BOYER,KEITH; RHODES,CHARLES K.
2000-08-11
The construction of inverse states in a finite field F{sub P{sub {alpha}}} enables the organization of the mass scale with fundamental octets in an eight-dimensional index space that identifies particle states with residue class designations. Conformance with both CPT invariance and the concept of supersymmetry follows as a direct consequence of this formulation. Based on two parameters (P{sub {alpha}} and g{sub {alpha}}) that are anchored on a concordance of physical data, this treatment leads to (1) a prospective mass for the muon neutrino of {approximately}27.68 meV, (2) a value of the unified strong-electroweak coupling constant {alpha}* = (34.26){sup {minus}1} that is physically defined by the ratio of the electron neutrino and muon neutrino masses, and (3) a see-saw congruence connecting the Higgs, the electron neutrino, and the muon neutrino masses. Specific evaluation of the masses of the corresponding supersymmetric Higgs pair reveals that both particles are superheavy (> 10{sup 18}GeV). No renormalization of the Higgs masses is introduced, since the calculational procedure yielding their magnitudes is intrinsically divergence-free. Further, the Higgs fulfills its conjectured role through the see-saw relation as the particle defining the origin of all particle masses, since the electron and muon neutrino systems, together with their supersymmetric partners, are the generators of the mass scale and establish the corresponding index space. Finally, since the computation of the Higgs masses is entirely determined by the modulus of the field P{sub {alpha}}, which is fully defined by the large-scale parameters of the universe through the value of the universal gravitational constant G and the requirement for perfect flatness ({Omega} = 1.0), the see-saw congruence fuses the concepts of mass and space and creates a new unified archetype.
Bean, J.W.; Briand, J.; Burgess, J.L.; Callahan, J.F.
1994-12-01
The conformations of two diazocine turn mimics, which were later incorporated into GPIIb/IIIa peptide antagonists, were investigated using nuclear magnetic resonance techniques. The two compounds, methyl (2,5-dioxo-3-(S)-(3-{omega}-tosylguanidino-propyl)-4-methyl-octahydro-1,4-dazocin-1-yl)acetate (1) and methyl (2,5-dioxo-3-(S)-(3-{omega}-tosyl-guanidino-propyl)-octahydro-1,5-diazocin-1-yl)acetate (2), differ only in their substituent at the diazocine position 4 nitrogen, yet this substitution results in a marked difference in the affinity of the resulting analogs for the GPIIb/IIIa receptor. It was of interest to determine if the difference observed in the antagonistic potency between these analogs was related to constitutional or, perhaps, conformational differences. The backbone conformations of these two molecules can be determined by measuring vicinal coupling constants along the trimethylene portion of the C8 ring backbone and by measuring interproton NOE intensities between the diazocine methine proton and the protons of the trimethylene group. For compound 1, {sup 3}J{sub HH} values measured from a P.E.COSY spectrum and interproton distances calculated from ROESY buildup curves indicated the presence of a single C8 ring backbone conformation where the trimethylene bridge adopted a staggered conformation and the H{alpha}1 and H{gamma}1 protons of the trimethylene group were 2.2 A from the methine proton. For compound 2, however, partial overlap of the central H{beta}1 and H{beta}2 protons made it impossible to measure {sup 3}J{sub HH} values from the P.E.COSY spectrum. We therefore used a {sup 13}C-filtered TOCSY experiment to measure the {sup 3}J{sub CH} values in both compounds 1 and 2. These heteronuclear vicinal coupling constants measured with {sup 13}C in natural abundance in conjunction with measured interproton NOE intensities indicate that these compounds share a common C8 ring backbone conformation.
Nozirov, Farhod E-mail: farhod.nozirov@gmail.com; Stachów, Michał; Kupka, Teobald E-mail: farhod.nozirov@gmail.com
2014-04-14
A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported benchmark coupled cluster results, while BLYP/6-311++G(3df,2pd) produced accurate harmonic vibrational frequencies. The most accurate vibrations were obtained using B3LYP/6-311++G(3df,2pd) with correction for anharmonicity. Becke half and half (BHandH) density functional predicted more accurate {sup 19}F isotropic shieldings and van Voorhis and Scuseria's τ-dependent gradient-corrected correlation functional yielded better carbon shieldings than B3LYP. A surprisingly good performance of Hartree-Fock (HF) method in predicting nuclear shieldings in these molecules was observed. Inclusion of zero-point vibrational correction markedly improved agreement with experiment for nuclear shieldings calculated by HF, MP2, CCSD, and CCSD(T) methods but worsened the DFT results. The threefold improvement in accuracy when predicting {sup 2}J(FF) in 1,1-difluoroethylene for BHandH density functional compared to B3LYP was observed (the deviations from experiment were −46 vs. −115 Hz)
Sur, Chiranjib; Chaudhuri, Rajat K.
2007-09-15
Searching for an accurate optical clock which can serve as a better time standard than the present-day atomic clock is highly demanding from several areas of science and technology. Several attempts have been made to build more accurate clocks with different ion species. In this paper, we discuss the electric quadrupole and hyperfine shifts in the 5d{sup 9}6s{sup 2} {sup 2}D{sub 5/2}(F=0,m{sub F}=0){r_reversible}5d{sup 10}6s {sup 2}S{sub 1/2}(F=2,m{sub F}=0) clock transition in {sup 199}Hg{sup +}, one of the most promising candidates for next-generation optical clocks. We have applied Fock-space unitary coupled-cluster theory to study the electric quadrupole moment of the 5d{sup 9}6s{sup 2} {sup 2}D{sub 5/2} state and magnetic dipole hyperfine constants of 5d{sup 9}6s{sup 2} {sup 2}D{sub 3/2,5/2} and 5d{sup 10}6s{sup 1} {sup 2}S{sub 1/2} states, respectively, of {sup 199}Hg{sup +}. We have also compared our results with available data. To the best of our knowledge, this is the first time a variant of coupled-cluster theories has been applied to study these kinds of properties of Hg{sup +} and is the most accurate estimate of these quantities to date.
Alipour, Mojtaba; Fallahzadeh, Parisa
2016-07-21
Optimally tuned range-separated (OT-RS) density functional theory (DFT) is a recent endeavor toward the systematic and non-empirical routes for designing the exchange-correlation functionals. Herein, a detailed analysis of the development and benchmarking of the OT-RS functionals for predicting the experimental nuclear magnetic resonance (NMR) spin-spin coupling constants (SSCCs) in diverse sets of compounds containing phosphorus-hydrogen (P-H) bonds has been done. More specifically, besides analyzing the performances of standard long-range corrected (LC) functionals, two new non-empirical OT-RS functionals are proposed for this purpose. Furthermore, we dissect the importance of both short- and long-range exchange contributions and range separation parameters in LC density functional calculations of P-H SSCCs. It is shown that the proposed functionals not only give an improved description of SSCCs with respect to conventional LC approximations but also in many cases perform better than other functionals from various rungs. The accountability of the new models for predicting the SSCCs and their components in continuum solvents has also been examined and validated. Overall, we hope that this contribution stimulates the development of novel OT-RS DFT approximations based on theoretical arguments as a methodology with both high accuracy and computational efficiency for modeling the NMR parameters. PMID:27339276
Martirena, S.G.
1994-04-01
In this work, a measurement of the strong coupling constant {alpha}{sub s} in e{sup +}e{sup {minus}} annihilation at a center-of-mass energy of 91.6 GeV is presented. The measurement was performed with the SLD at the Stanford Linear Collider facility located at the Stanford Linear Accelerator Center in California. The procedure used consisted of measuring the rate of hard gluon radiation from the primary quarks in a sample of 9,878 hadronic events. After defining the asymptotic manifestation of partons as `jets`, various phenomenological models were used to correct for the hadronization process. A value for the QCD scale parameter {Lambda}{sub bar MS}, defined in the {sub bar MS} renormalization convention with 5 active quark flavors, was then obtained by a direct fit to O({alpha}{sub s}{sup 2}) calculations. The value of {alpha}{sub s} obtained was {alpha}{sub s}(M{sub z0}) = 0.122 {plus_minus} 0.004 {sub {minus}0.007} {sup +0.008} where the uncertainties are experimental (combined statistical and systematic) and theoretical (systematic) respectively. Equivalently, {Lambda}{sub bar MS} = 0.28 {sub {minus}0.10}{sup +0.16} GeV where the experimental and theoretical uncertainties have been combined.
NASA Astrophysics Data System (ADS)
Kupka, Teobald
2008-08-01
Based on B3LYP spin-spin coupling constants (SSCC) of several molecules calculated with cc-pV xZ, cc-pCV xZ, cc-pCV xZ-sd and cc-pCV xZ-sd+ t basis sets, a reasonably fit, using the two-parameter formula, to the Kohn-Sham complete basis set limit (CBS) is shown. Improvement in the CBS values going from cc-pV xZ to the most elaborated cc-pCV xZ-sd+ t basis set family is observed: standard deviation for all data drops from 33.7 to 23.1, and from 6.0 to 4.8 Hz after excluding problematic 1J(F,H) and 1J(F,C). Calculation of water's 1J(OH) using B3LYP/cc-pCV xZ and B3LYP/pcJ- n significantly improved the FC term convergence.
Tafazzoli, M; Amini, S K
2008-04-01
(13)C chemical shieldings and (14)N and (2)H electric field gradient (EFG) tensors of L-alanylglycine (L-alagly) dipeptide were calculated at RHF/6-31 + + G** and B3LYP/6-31 + + G** levels of theory respectively. For these calculations a crystal structure of this dipeptide obtained from X-ray crystallography was used. Atomic coordinates of different clusters containing several L-alagly molecules were used as input files for calculations. These clusters consist of central and surrounding L-alagly molecules, the latter forming short, strong, hydrogen bonds with the central molecule. Since the calculations did not converge for these clusters, the surrounding L-alagly molecules were replaced by glycine molecules. In order to improve the accuracy of calculated chemical shifts and nuclear quadrupole coupling constants (NQCCs), different geometry-optimization strategies were applied for hydrogen nuclei. Agreement between calculated and experimental data confirms that our optimized coordinates for hydrogen nuclei are more accurate than those obtained by X-ray diffraction. PMID:18273875
NASA Astrophysics Data System (ADS)
Elghobashy, Mohamed R.; Bebawy, Lories I.; Shokry, Rafeek F.; Abbas, Samah S.
2016-03-01
A sensitive and selective stability-indicating successive ratio subtraction coupled with constant multiplication (SRS-CM) spectrophotometric method was studied and developed for the spectrum resolution of five component mixture without prior separation. The components were hydroquinone in combination with tretinoin, the polymer formed from hydroquinone alkali degradation, 1,4 benzoquinone and the preservative methyl paraben. The proposed method was used for their determination in their pure form and in pharmaceutical formulation. The zero order absorption spectra of hydroquinone, tretinoin, 1,4 benzoquinone and methyl paraben were determined at 293, 357.5, 245 and 255.2 nm, respectively. The calibration curves were linear over the concentration ranges of 4.00-46.00, 1.00-7.00, 0.60-5.20, and 1.00-7.00 μg mL- 1 for hydroquinone, tretinoin, 1,4 benzoquinone and methyl paraben, respectively. The pharmaceutical formulation was subjected to mild alkali condition and measured by this method resulting in the polymerization of hydroquinone and the formation of toxic 1,4 benzoquinone. The proposed method was validated according to ICH guidelines. The results obtained were statistically analyzed and compared with those obtained by applying the reported method.
Elghobashy, Mohamed R; Bebawy, Lories I; Shokry, Rafeek F; Abbas, Samah S
2016-03-15
A sensitive and selective stability-indicating successive ratio subtraction coupled with constant multiplication (SRS-CM) spectrophotometric method was studied and developed for the spectrum resolution of five component mixture without prior separation. The components were hydroquinone in combination with tretinoin, the polymer formed from hydroquinone alkali degradation, 1,4 benzoquinone and the preservative methyl paraben. The proposed method was used for their determination in their pure form and in pharmaceutical formulation. The zero order absorption spectra of hydroquinone, tretinoin, 1,4 benzoquinone and methyl paraben were determined at 293, 357.5, 245 and 255.2nm, respectively. The calibration curves were linear over the concentration ranges of 4.00-46.00, 1.00-7.00, 0.60-5.20, and 1.00-7.00μgmL(-1) for hydroquinone, tretinoin, 1,4 benzoquinone and methyl paraben, respectively. The pharmaceutical formulation was subjected to mild alkali condition and measured by this method resulting in the polymerization of hydroquinone and the formation of toxic 1,4 benzoquinone. The proposed method was validated according to ICH guidelines. The results obtained were statistically analyzed and compared with those obtained by applying the reported method. PMID:26745510
Casella, Girolamo; Ferrante, Francesco; Saielli, Giacomo
2008-06-01
We have tested several computational protocols, at the nonrelativistic DFT level of theory, for the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) spin-spin coupling constants in di- and trimethyltin(IV) derivatives with various ligands. Quite a good agreement with experimental data has been found with several hybrid functionals and a double-zeta basis set for a set of molecules comprising tetra-, penta-, and hexa-coordinated tin(IV). Then, some of the protocols have been applied to the calculation of the 2J(119Sn, 1H) of the aquodimethyltin(IV) ion and dimethyltin(IV) complex with D-ribonic acid and to the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) of the dimethyltin(IV)-glycylglycine and glycylhistidine complexes in water solutions. Solvent effects have been considered in these cases by including explicit water molecules and/or the solvent reaction field, resulting in a good agreement with experimental data. The proposed protocols constitute a helpful tool for the structural determination of di- and triorganotin(IV) derivatives. PMID:18459719
Hawke, B.C.
1963-02-26
This patent relates to a releasable coupling connecting a control rod to a control rod drive. This remotely operable coupling mechanism can connect two elements which are laterally and angviarly misaligned, and provides a means for sensing the locked condition of the elements. The coupling utilizes a spherical bayonet joint which is locked against rotation by a ball detent lock. (AEC)
Gil, Roberto R; Gayathri, Chakicherla; Tsarevsky, Nicolay V; Matyjaszewski, Krzysztof
2008-02-01
Poly(methyl methacrylate) (PMMA) gels prepared by copolymerizing methyl methacrylate (MMA) and various amounts of ethylene glycol dimethacrylate (EGDMA) in the presence of the radical initiator V-70 (2,2'-azobis(2,4-dimethyl-4-methoxyvaleronitrile)) can orient small organic molecules when swollen in NMR tubes with CDCl(3). The aligning properties of the stretched PMMA gels were evaluated by monitoring the quadrupolar splitting of the (2)H NMR signal of CDCl(3), and the aligning degree is proportional to the cross-linking density. Natural abundance one-bond (1)H-(13)C residual dipolar couplings (RDCs) for menthol measured in the gels depended on the cross-link density. The stereochemistry and assignment of the diastereotopic protons of the gastroprotective and nonsteroidal aromatase inhibitor sesquiterpene lactone ludartin, isolated from Stevia yaconensis var. subeglandulosa, were unambiguously determined using a combination of natural abundance one-bond (1)H-(13)C RDCs measured in a PMMA gel and a (3)J coupling constant analysis. PMID:18177050
NASA Astrophysics Data System (ADS)
Adamuscin, Cyril; Bartos, Erik; Dubnicka, Stanislav; Dubnickova, Anna Zuzana
2016-05-01
It is demonstrated how the use of all existing experimental information on electric and magnetic nucleon form factors, described by the unitary and analytic (U&A) nucleon electromagnetic structure model in spacelike and timelike regions simultaneously, can provide numerical values of fF,fD,andfS coupling constants in SU(3) invariant interaction Lagrangian of the vector-meson nonet with 1 /2+ octet baryons. The latter, together with universal vector-meson coupling constants fV, play an essential role in a prediction of 1 /2+ octet hyperon electromagnetic form factor behaviors.
Bachovchin, W W; Kaiser, R; Richards, J H; Roberts, J D
1981-12-01
L-Histidine, 90% 13C enriched at the C2 position, was incorporated into the catalytic triad of alpha-lytic protease (EC 3.4.21.12) with the aid of histidine-requiring mutant of Lysobacter enzymogenes (ATC 29487), and the pH dependence of the coupling constant between this carbon atom and its directly bonded proton was reinvestigated. The high degree of specific 13C isotopic enrichment attainable with the auxotroph permits direct observation and measurement of this coupling constant in proton-coupled 13C NMR spectra at 67.89 MHz and at 15.1 MHz. In contrast to the earlier study, the present study indicate that this coupling constant does respond to a microscopic ionization with pKa near 7.0; moreover, the magnitude of the values of 1JC-H observed are in accord with those expected for titration of the histidyl residue. We conclude that the original measurement must be in error and that this coupling constant now also supports a histidyl residue that titrates more or less normally as a component of the catalytic triad of serine proteases. PMID:7038675
Sychrovský, Vladimír; Sponer, Jirí; Hobza, Pavel
2004-01-21
The calculated intermolecular and intramolecular indirect NMR spin-spin coupling constants and NMR shifts were used for the discrimination between the inner-shell and the outer-shell binding motif of hydrated divalent cations Mg(2+) or Zn(2+) with a guanine base. The intermolecular coupling constants (1)J(X,O6) and (1)J(X,N7) (X = Mg(2+), Zn(2+)) can be unambiguously assigned to the specific inner-shell binding motif of the hydrated cation either with oxygen O6 or with nitrogen N7 of guanine. The calculated coupling constants (1)J(Mg,O6) and (1)J(Zn,O6) were 6.2 and -17.5 Hz, respectively, for the inner-shell complex of cation directly interacting with oxygen O6 of guanine. For the inner-shell coordination of the cation at nitrogen N7, the calculated coupling constants (1)J(Mg,N7) and (1)J(Zn,N7) were 5.6 and -36.5 Hz, respectively. When the binding of the cation is water-mediated, the coupling constant is zero. To obtain reliable shifts in NMR parameters, hydrated guanine was utilized as the reference state. The calculated change of NMR spin-spin coupling constants due to the hydration and coordination of the cation with guanine is caused mainly by the variation of Fermi-contact coupling contribution while the variation of diamagnetic spin-orbit, paramagnetic spin-orbit, and spin-dipolar coupling contributions is small. The change of s-character of guanine sigma bonding, sigma antibonding, and lone pair orbitals upon the hydration and cation coordination (calculated using the Natural Bond Orbital analysis) correlates with the variation of the Fermi-contact term. The calculated NMR shifts delta(N7) of -15.3 and -12.2 ppm upon the coordination of Mg(2+) and Zn(2+) ion are similar to the NMR shift of 19.6 ppm toward the high field measured by Tanaka for N7 of guanine upon the coordination of the Cd(2+) cation (Tanaka, Y.; Kojima, C.; Morita, E. H.; Kasai. Y.; Yamasaki, K.; Ono, A.; Kainosho, M.; Taira, K. J. Am. Chem. Soc. 2002, 124, 4595-4601). The present data
Frisch, E.; Johnson, C.G.
1962-05-15
A detachable coupling arrangement is described which provides for varying the length of the handle of a tool used in relatively narrow channels. The arrangement consists of mating the key and keyhole formations in the cooperating handle sections. (AEC)
NASA Astrophysics Data System (ADS)
Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Bergauer, T.; Dragicevic, M.; Erö, J.; Fabjan, C.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hartl, C.; Hörmann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Knünz, V.; Krammer, M.; Krätschmer, I.; Liko, D.; Mikulec, I.; Rabady, D.; Rahbaran, B.; Rohringer, H.; Schöfbeck, R.; Strauss, J.; Taurok, A.; Treberer-Treberspurg, W.; Waltenberger, W.; Wulz, C.-E.; Mossolov, V.; Shumeiko, N.; Suarez Gonzalez, J.; Alderweireldt, S.; Bansal, M.; Bansal, S.; Cornelis, T.; De Wolf, E. A.; Janssen, X.; Knutsson, A.; Luyckx, S.; Ochesanu, S.; Rougny, R.; Van De Klundert, M.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Blekman, F.; Blyweert, S.; D'Hondt, J.; Daci, N.; Heracleous, N.; Keaveney, J.; Lowette, S.; Maes, M.; Olbrechts, A.; Python, Q.; Strom, D.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Onsem, G. P.; Villella, I.; Caillol, C.; Clerbaux, B.; De Lentdecker, G.; Dobur, D.; Favart, L.; Gay, A. P. R.; Grebenyuk, A.; Léonard, A.; Mohammadi, A.; Perniè, L.; Reis, T.; Seva, T.; Thomas, L.; Vander Velde, C.; Vanlaer, P.; Wang, J.; Zenoni, F.; Adler, V.; Beernaert, K.; Benucci, L.; Cimmino, A.; Costantini, S.; Crucy, S.; Dildick, S.; Fagot, A.; Garcia, G.; Mccartin, J.; Ocampo Rios, A. A.; Ryckbosch, D.; Salva Diblen, S.; Sigamani, M.; Strobbe, N.; Thyssen, F.; Tytgat, M.; Yazgan, E.; Zaganidis, N.; Basegmez, S.; Beluffi, C.; Bruno, G.; Castello, R.; Caudron, A.; Ceard, L.; Da Silveira, G. G.; Delaere, C.; du Pree, T.; Favart, D.; Forthomme, L.; Giammanco, A.; Hollar, J.; Jafari, A.; Jez, P.; Komm, M.; Lemaitre, V.; Nuttens, C.; Pagano, D.; Perrini, L.; Pin, A.; Piotrzkowski, K.; Popov, A.; Quertenmont, L.; Selvaggi, M.; Vidal Marono, M.; Vizan Garcia, J. M.; Beliy, N.; Caebergs, T.; Daubie, E.; Hammad, G. H.; Júnior, W. L. Aldá; Alves, G. A.; Brito, L.; Correa Martins Junior, M.; Martins, T. Dos Reis; Mora Herrera, C.; Pol, M. E.; Carvalho, W.; Chinellato, J.; Custódio, A.; Da Costa, E. M.; De Jesus Damiao, D.; De Oliveira Martins, C.; Fonseca De Souza, S.; Malbouisson, H.; Matos Figueiredo, D.; Mundim, L.; Nogima, H.; Prado Da Silva, W. L.; Santaolalla, J.; Santoro, A.; Sznajder, A.; Tonelli Manganote, E. J.; Vilela Pereira, A.; Bernardes, C. A.; Dogra, S.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.; Aleksandrov, A.; Genchev, V.; Iaydjiev, P.; Marinov, A.; Piperov, S.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Tcholakov, V.; Vutova, M.; Dimitrov, A.; Glushkov, I.; Hadjiiska, R.; Kozhuharov, V.; Litov, L.; Pavlov, B.; Petkov, P.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Chen, M.; Du, R.; Jiang, C. H.; Plestina, R.; Romeo, F.; Tao, J.; Wang, Z.; Asawatangtrakuldee, C.; Ban, Y.; Li, Q.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Zou, W.; Avila, C.; Chaparro Sierra, L. F.; Florez, C.; Gomez, J. P.; Gomez Moreno, B.; Sanabria, J. C.; Godinovic, N.; Lelas, D.; Polic, D.; Puljak, I.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Kadija, K.; Luetic, J.; Mekterovic, D.; Sudic, L.; Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Bodlak, M.; Finger, M.; Finger, M.; Assran, Y.; Ellithi Kamel, A.; Mahmoud, M. A.; Radi, A.; Kadastik, M.; Murumaa, M.; Raidal, M.; Tiko, A.; Eerola, P.; Fedi, G.; Voutilainen, M.; Härkönen, J.; Karimäki, V.; Kinnunen, R.; Kortelainen, M. J.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Mäenpää, T.; Peltola, T.; Tuominen, E.; Tuominiemi, J.; Tuovinen, E.; Wendland, L.; Talvitie, J.; Tuuva, T.; Besancon, M.; Couderc, F.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Favaro, C.; Ferri, F.; Ganjour, S.; Givernaud, A.; Gras, P.; Hamel de Monchenault, G.; Jarry, P.; Locci, E.; Malcles, J.; Rander, J.; Rosowsky, A.; Titov, M.; Baffioni, S.; Beaudette, F.; Busson, P.; Charlot, C.; Dahms, T.; Dalchenko, M.; Dobrzynski, L.; Filipovic, N.; Florent, A.; Granier de Cassagnac, R.; Mastrolorenzo, L.; Miné, P.; Mironov, C.; Naranjo, I. N.; Nguyen, M.; Ochando, C.; Paganini, P.; Regnard, S.; Salerno, R.; Sauvan, J. B.; Sirois, Y.; Veelken, C.; Yilmaz, Y.; Zabi, A.; Agram, J.-L.; Andrea, J.; Aubin, A.; Bloch, D.; Brom, J.-M.; Chabert, E. C.; Collard, C.; Conte, E.; Fontaine, J.-C.; Gelé, D.; Goerlach, U.; Goetzmann, C.; Le Bihan, A.-C.; Van Hove, P.; Gadrat, S.; Beauceron, S.; Beaupere, N.; Boudoul, G.; Bouvier, E.; Brochet, S.; Carrillo Montoya, C. A.; Chasserat, J.; Chierici, R.; Contardo, D.; Depasse, P.; El Mamouni, H.; Fan, J.; Fay, J.; Gascon, S.; Gouzevitch, M.; Ille, B.; Kurca, T.; Lethuillier, M.; Mirabito, L.; Perries, S.; Ruiz Alvarez, J. D.; Sabes, D.; Sgandurra, L.; Sordini, V.; Vander Donckt, M.; Verdier, P.; Viret, S.; Xiao, H.; Bagaturia, I.; Autermann, C.; Beranek, S.; Bontenackels, M.; Edelhoff, M.; Feld, L.; Hindrichs, O.; Klein, K.; Ostapchuk, A.; Perieanu, A.; Raupach, F.; Sammet, J.; Schael, S.; Weber, H.; Wittmer, B.; Zhukov, V.; Ata, M.; Brodski, M.; Dietz-Laursonn, E.; Duchardt, D.; Erdmann, M.; Fischer, R.; Güth, A.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Klingebiel, D.; Knutzen, S.; Kreuzer, P.; Merschmeyer, M.; Meyer, A.; Millet, P.; Olschewski, M.; Padeken, K.; Papacz, P.; Reithler, H.; Schmitz, S. A.; Sonnenschein, L.; Teyssier, D.; Thüer, S.; Weber, M.; Cherepanov, V.; Erdogan, Y.; Flügge, G.; Geenen, H.; Geisler, M.; Haj Ahmad, W.; Heister, A.; Hoehle, F.; Kargoll, B.; Kress, T.; Kuessel, Y.; Künsken, A.; Lingemann, J.; Nowack, A.; Nugent, I. M.; Perchalla, L.; Pooth, O.; Stahl, A.; Asin, I.; Bartosik, N.; Behr, J.; Behrenhoff, W.; Behrens, U.; Bell, A. J.; Bergholz, M.; Bethani, A.; Borras, K.; Burgmeier, A.; Cakir, A.; Calligaris, L.; Campbell, A.; Choudhury, S.; Costanza, F.; Diez Pardos, C.; Dooling, S.; Dorland, T.; Eckerlin, G.; Eckstein, D.; Eichhorn, T.; Flucke, G.; Garcia, J. Garay; Geiser, A.; Gunnellini, P.; Hauk, J.; Hempel, M.; Horton, D.; Jung, H.; Kalogeropoulos, A.; Kasemann, M.; Katsas, P.; Kieseler, J.; Kleinwort, C.; Krücker, D.; Lange, W.; Leonard, J.; Lipka, K.; Lobanov, A.; Lohmann, W.; Lutz, B.; Mankel, R.; Marfin, I.; Melzer-Pellmann, I.-A.; Meyer, A. B.; Mittag, G.; Mnich, J.; Mussgiller, A.; Naumann-Emme, S.; Nayak, A.; Novgorodova, O.; Ntomari, E.; Perrey, H.; Pitzl, D.; Placakyte, R.; Raspereza, A.; Ribeiro Cipriano, P. M.; Roland, B.; Ron, E.; Sahin, M. Ö.; Salfeld-Nebgen, J.; Saxena, P.; Schmidt, R.; Schoerner-Sadenius, T.; Schröder, M.; Seitz, C.; Spannagel, S.; Vargas Trevino, A. D. R.; Walsh, R.; Wissing, C.; Aldaya Martin, M.; Blobel, V.; Centis Vignali, M.; Draeger, A. R.; Erfle, J.; Garutti, E.; Goebel, K.; Görner, M.; Haller, J.; Hoffmann, M.; Höing, R. S.; Kirschenmann, H.; Klanner, R.; Kogler, R.; Lange, J.; Lapsien, T.; Lenz, T.; Marchesini, I.; Ott, J.; Peiffer, T.; Pietsch, N.; Poehlsen, J.; Poehlsen, T.; Rathjens, D.; Sander, C.; Schettler, H.; Schleper, P.; Schlieckau, E.; Schmidt, A.; Seidel, M.; Sola, V.; Stadie, H.; Steinbrück, G.; Troendle, D.; Usai, E.; Vanelderen, L.; Vanhoefer, A.; Barth, C.; Baus, C.; Berger, J.; Böser, C.; Butz, E.; Chwalek, T.; De Boer, W.; Descroix, A.; Dierlamm, A.; Feindt, M.; Frensch, F.; Giffels, M.; Hartmann, F.; Hauth, T.; Husemann, U.; Katkov, I.; Kornmayer, A.; Kuznetsova, E.; Lobelle Pardo, P.; Mozer, M. U.; Müller, Th.; Nürnberg, A.; Quast, G.; Rabbertz, K.; Ratnikov, F.; Röcker, S.; Sieber, G.; Simonis, H. J.; Stober, F. M.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weiler, T.; Wolf, R.; Anagnostou, G.; Daskalakis, G.; Geralis, T.; Giakoumopoulou, V. A.; Kyriakis, A.; Loukas, D.; Markou, A.; Markou, C.; Psallidas, A.; Topsis-Giotis, I.; Agapitos, A.; Kesisoglou, S.; Panagiotou, A.; Saoulidou, N.; Stiliaris, E.; Aslanoglou, X.; Evangelou, I.; Flouris, G.; Foudas, C.; Kokkas, P.; Manthos, N.; Papadopoulos, I.; Paradas, E.; Bencze, G.; Hajdu, C.; Hidas, P.; Horvath, D.; Sikler, F.; Veszpremi, V.; Vesztergombi, G.; Zsigmond, A. J.; Beni, N.; Czellar, S.; Karancsi, J.; Molnar, J.; Palinkas, J.; Szillasi, Z.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.; Swain, S. K.; Beri, S. B.; Bhatnagar, V.; Gupta, R.; Bhawandeep, U.; Kalsi, A. K.; Kaur, M.; Kumar, R.; Mittal, M.; Nishu, N.; Singh, J. B.; Kumar, Ashok; Kumar, Arun; Ahuja, S.; Bhardwaj, A.; Choudhary, B. C.; Kumar, A.; Malhotra, S.; Naimuddin, M.; Ranjan, K.; Sharma, V.; Banerjee, S.; Bhattacharya, S.; Chatterjee, K.; Dutta, S.; Gomber, B.; Jain, Sa.; Jain, Sh.; Khurana, R.; Modak, A.; Mukherjee, S.; Roy, D.; Sarkar, S.; Sharan, M.; Abdulsalam, A.; Dutta, D.; Kailas, S.; Kumar, V.; Mohanty, A. K.; Pant, L. M.; Shukla, P.; Topkar, A.; Aziz, T.; Banerjee, S.; Bhowmik, S.; Chatterjee, R. M.; Dewanjee, R. K.; Dugad, S.; Ganguly, S.; Ghosh, S.; Guchait, M.; Gurtu, A.; Kole, G.; Kumar, S.; Maity, M.; Majumder, G.; Mazumdar, K.; Mohanty, G. B.; Parida, B.; Sudhakar, K.; Wickramage, N.; Bakhshiansohi, H.; Behnamian, H.; Etesami, S. M.; Fahim, A.; Goldouzian, R.; Khakzad, M.; Mohammadi Najafabadi, M.; Naseri, M.; Paktinat Mehdiabadi, S.; Rezaei Hosseinabadi, F.; Safarzadeh, B.; Zeinali, M.; Felcini, M.; Grunewald, M.; Abbrescia, M.; Barbone, L.; Calabria, C.; Chhibra, S. S.; Colaleo, A.; Creanza, D.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; My, S.; Nuzzo, S.; Pompili, A.; Pugliese, G.; Radogna, R.; Selvaggi, G.; Silvestris, L.; Venditti, R.; Zito, G.; Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Codispoti, G.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Montanari, A.; Navarria, F. L.; Perrotta, A.; Rossi, A. M.; Primavera, F.; Rovelli, T.; Siroli, G. P.; Tosi, N.; Travaglini, R.; Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.; Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Gallo, E.; Gonzi, S.; Gori, V.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.; Benussi, L.; Bianco, S.; Fabbri, F.; Piccolo, D.; Ferretti, R.; Ferro, F.; Lo Vetere, M.; Robutti, E.; Tosi, S.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Lucchini, M. T.; Malvezzi, S.; Manzoni, R. A.; Martelli, A.; Marzocchi, B.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; Tabarelli de Fatis, T.; Buontempo, S.; Cavallo, N.; Di Guida, S.; Fabozzi, F.; Iorio, A. O. M.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Azzi, P.; Bacchetta, N.; Bisello, D.; Branca, A.; Carlin, R.; Checchia, P.; Dall'Osso, M.; Dorigo, T.; Galanti, M.; Gasparini, F.; Gasparini, U.; Giubilato, P.; Gozzelino, A.; Kanishchev, K.; Lacaprara, S.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Vanini, S.; Ventura, S.; Zotto, P.; Zucchetta, A.; Gabusi, M.; Ratti, S. P.; Re, V.; Riccardi, C.; Salvini, P.; Vitulo, P.; Biasini, M.; Bilei, G. M.; Ciangottini, D.; Fanò, L.; Lariccia, P.; Mantovani, G.; Menichelli, M.; Saha, A.; Santocchia, A.; Spiezia, A.; Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Broccolo, G.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Donato, S.; Fedi, G.; Fiori, F.; Foà, L.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Moon, C. S.; Palla, F.; Rizzi, A.; Savoy-Navarro, A.; Serban, A. T.; Spagnolo, P.; Squillacioti, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.; Vernieri, C.; Barone, L.; Cavallari, F.; D'imperio, G.; Del Re, D.; Diemoz, M.; Grassi, M.; Jorda, C.; Longo, E.; Margaroli, F.; Meridiani, P.; Micheli, F.; Nourbakhsh, S.; Organtini, G.; Paramatti, R.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.; Soffi, L.; Traczyk, P.; Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Bellan, R.; Biino, C.; Cartiglia, N.; Casasso, S.; Costa, M.; Degano, A.; Demaria, N.; Finco, L.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Musich, M.; Obertino, M. M.; Ortona, G.; Pacher, L.; Pastrone, N.; Pelliccioni, M.; Pinna Angioni, G. L.; Potenza, A.; Romero, A.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.; Tamponi, U.; Belforte, S.; Candelise, V.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; La Licata, C.; Marone, M.; Schizzi, A.; Umer, T.; Zanetti, A.; Chang, S.; Kropivnitskaya, T. A.; Nam, S. K.; Kim, D. H.; Kim, G. N.; Kim, M. S.; Kim, M. S.; Kong, D. J.; Lee, S.; Oh, Y. D.; Park, H.; Sakharov, A.; Son, D. C.; Kim, T. J.; Kim, J. Y.; Song, S.; Choi, S.; Gyun, D.; Hong, B.; Jo, M.; Kim, H.; Kim, Y.; Lee, B.; Lee, K. S.; Park, S. K.; Roh, Y.; Choi, M.; Kim, J. H.; Park, I. C.; Ryu, G.; Ryu, M. S.; Choi, Y.; Choi, Y. K.; Goh, J.; Kim, D.; Kwon, E.; Lee, J.; Seo, H.; Yu, I.; Juodagalvis, A.; Komaragiri, J. R.; Md Ali, M. A. B.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-de La Cruz, I.; Hernandez-Almada, A.; Lopez-Fernandez, R.; Sanchez-Hernandez, A.; Carrillo Moreno, S.; Vazquez Valencia, F.; Pedraza, I.; Salazar Ibarguen, H. A.; Casimiro Linares, E.; Morelos Pineda, A.; Krofcheck, D.; Butler, P. H.; Reucroft, S.; Ahmad, A.; Ahmad, M.; Hassan, Q.; Hoorani, H. R.; Khalid, S.; Khan, W. A.; Khurshid, T.; Shah, M. A.; Shoaib, M.; Bialkowska, H.; Bluj, M.; Boimska, B.; Frueboes, T.; Górski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Zalewski, P.; Brona, G.; Bunkowski, K.; Cwiok, M.; Dominik, W.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Misiura, M.; Olszewski, M.; Wolszczak, W.; Bargassa, P.; Da Cruz E Silva, C. Beir ao; Faccioli, P.; Parracho, P. G. 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2015-05-01
This paper presents a measurement of the inclusive 3-jet production differential cross section at a proton-proton centre-of-mass energy of 7 TeV using data corresponding to an integrated luminosity of 5collected with the CMS detector. The analysis is based on the three jets with the highest transverse momenta. The cross section is measured as a function of the invariant mass of the three jets in a range of 445-3270 GeV and in two bins of the maximum rapidity of the jets up to a value of 2. A comparison between the measurement and the prediction from perturbative QCD at next-to-leading order is performed. Within uncertainties, data and theory are in agreement. The sensitivity of the observable to the strong coupling constant is studied. A fit to all data points with 3-jet masses larger than 664 GeV gives a value of the strong coupling constant of.
Hennig, Mirko; Munzarová, Markéta L.; Bermel, Wolfgang; Scott, Lincoln G.; Sklenár̂, Vladimír; Williamson, James R.
2008-01-01
Long range scalar 5J(H1’,F) couplings were observed in 5-fluoropyrimidine substituted RNA. We developed a novel S3E-19F-α,β-edited NOESY experiment for quantitation of these long range scalar 5J(H1’,F), where the J-couplings can be extracted from inspection of intraresidual (H1’,H6) NOE crosspeaks. Quantum chemical calculations were exploited to investigate the relation between scalar couplings and conformations around the glycosidic bond in oligonucleotides. The theoretical dependence of the observed 5J(H1’,F) couplings on the torsion angle χ can be described by a generalized Karplus relationship. The corresponding density functional theory (DFT) analysis is outlined. Additional NMR experiments facilitating the resonance assignments of 5-fluoropyrimidine substituted RNAs are described and chemical shift changes due to altered shielding in the presence of fluorine-19 (19F) are presented. PMID:16637654
Proton, muon and ¹³C hyperfine coupling constants of C₆₀X and C₇₀X (X = H, Mu).
Brodovitch, Jean-Claude; Addison-Jones, Brenda; Ghandi, Khashayar; McKenzie, Iain; Percival, Paul W
2015-01-21
The reaction of H atoms with fullerene C70 has been investigated by identifying the radical products formed by addition of the atom muonium (Mu) to the fullerene in solution. Four of the five possible radical isomers of C70Mu were detected by avoided level-crossing resonance (μLCR) spectroscopy, using a dilute solution of enriched (13)C70 in decalin. DFT calculations were used to predict muon and (13)C isotropic hyperfine constants as an aid to assigning the observed μLCR signals. Computational methods were benchmarked against previously published experimental data for (13)C60Mu in solution. Analysis of the μLCR spectrum resulted in the first experimental determination of (13)C hyperfine constants in either C70Mu or C70H. The large number of values confirms predictions that the four radical isomers have extended distributions of unpaired electron spin. PMID:25460845
Formulas for determining rotational constants
NASA Astrophysics Data System (ADS)
Guelachvili, G.
This document is part of Subvolume B `Linear Triatomic Molecules', Part 9, of Volume 20 `Molecular Constants mostly from Infrared Spectroscopy' of Landolt-Börnstein Group II `Molecules and Radicals'. Part of the introduction, it states formulas for determining rotational constants, band center, band origin, and quadrupole coupling. Specific comments relate to BHO (HBO) and COS (OCS).
NASA Astrophysics Data System (ADS)
Qiu, Y.; Wu, C. Q.; Nasu, K.
2005-12-01
In connection with the recent experimental discovery on photoenhancements of the electronic conductivity and the quasi-static electric susceptibility in SrTiO3 , we theoretically study a photogeneration mechanism of charged and conductive ferroelectric domains in this perovskite type quantum dielectric. The photo-generated electron, being quite itinerant in the 3d band of Ti4+ , is assumed to couple weakly but quadratically with soft-anharmonic T1u phonons in this quantum dielectric, in view of the parity of this lattice vibration. The photo-generated electron is also assumed to couple strongly but linearly with the breathing type high energy phonons. Using a tight-binding model for electrons, we will show that this dual electron-phonon coupling results in two types of polarons, a “super-para-electric (SPE) large polaron” with a quasi-globle parity violation, and an “off-center type self-trapped polaron” with only a local parity violation. This SPE large polaron is shown to be equal to a singly charged (e-) and conductive ferroelectric domain with a quasi-macroscopic range. Two of such large polarons are shown to aggregate and form an SPE large bipolaron, which is still conductive. Various other bipolaron clusters are also shown to be formed in this electron-phonon coupled system. These large polarons have a high mobility and an enhanced quasi-static dielectric susceptibility. Effect of adulteration is also discussed.
Unitaxial constant velocity microactuator
McIntyre, Timothy J.
1994-01-01
A uniaxial drive system or microactuator capable of operating in an ultra-high vacuum environment. The mechanism includes a flexible coupling having a bore therethrough, and two clamp/pusher assemblies mounted in axial ends of the coupling. The clamp/pusher assemblies are energized by voltage-operated piezoelectrics therewithin to operatively engage the shaft and coupling causing the shaft to move along its rotational axis through the bore. The microactuator is capable of repeatably positioning to sub-manometer accuracy while affording a scan range in excess of 5 centimeters. Moreover, the microactuator generates smooth, constant velocity motion profiles while producing a drive thrust of greater than 10 pounds. The system is remotely controlled and piezoelectrically driven, hence minimal thermal loading, vibrational excitation, or outgassing is introduced to the operating environment.
Aydin, C.; Yilmaz, A. H.; Bayar, M.
2010-05-01
We recalculated the coupling constants of {rho}({omega}){yields}{eta}{gamma} and {eta}{sup '{yields}{rho}}({omega}){gamma} decays especially with loop contributions in the case of axial-vector coupling in the method of QCD sum rules for dimension d=6. A comparison of our prediction on the coupling constants with the result obtained from analysis of the experimental data and calculations done before is performed.
Krivdin, L.B.; Proidakov, A.G.; Bazhenov, B.N.; Zinchenko, S.V.; Kalabin, G.A.
1989-01-10
The effects of substitution on the direct /sup 13/C-/sup 13/C spin-spin coupling constants of the triple bond were studied in 100 derivatives of acetylene. It was established that these parameters exhibit increased sensitivity to the effect of substituents compared with other types of compounds. The main factor which determines their variation is the electronegativity of the substituting groups, and in individual cases the /pi/-electronic effects are appreciable. The effect of the substituents with an element of the silicon subgroup at the /alpha/ position simultaneously at the triple bond or substituent of the above-mentioned type and a halogen atom.
Olive, Keith A.; Peloso, Marco; Uzan, Jean-Philippe
2011-02-15
We consider the signatures of a domain wall produced in the spontaneous symmetry breaking involving a dilatonlike scalar field coupled to electromagnetism. Domains on either side of the wall exhibit slight differences in their respective values of the fine-structure constant, {alpha}. If such a wall is present within our Hubble volume, absorption spectra at large redshifts may or may not provide a variation in {alpha} relative to the terrestrial value, depending on our relative position with respect to the wall. This wall could resolve the contradiction between claims of a variation of {alpha} based on Keck/Hires data and of the constancy of {alpha} based on Very Large Telescope data. We derive the properties of the wall and the parameters of the underlying microscopic model required to reproduce the possible spatial variation of {alpha}. We discuss the constraints on the existence of the low-energy domain wall and describe its observational implications concerning the variation of the fundamental constants.
Kushkuley, Boris; Stavrov, Solomon S.
1997-01-01
The quantum chemical calculations, vibronic theory of activation, and London-Pople approach are used to study the dependence of the C-O vibrational frequency, 17O isotropic chemical shift, and nuclear quadrupole coupling constant on the distortion of the porphyrin ring and geometry of the CO coordination, changes in the iron-carbon and iron-imidazole distances, magnitude of the iron displacement out of the porphyrin plane, and presence of the charged groups in the heme environment. It is shown that only the electrostatic interactions can cause the variation of all these parameters experimentally observed in different heme proteins, and the heme distortions could modulate this variation. The correlations between the theoretically calculated parameters are shown to be close to the experimentally observed ones. The study of the effect of the electric field of the distal histidine shows that the presence of the four C-O vibrational bands in the infrared absorption spectra of the carbon monoxide complexes of different myoglobins and hemoglobins can be caused by the different orientations of the different tautomeric forms of the distal histidine. The dependence of the 17O isotropic chemical shift and nuclear quadrupole coupling constant on pH and the distal histidine substitution can be also explained from the same point of view. PMID:9017215
Khachatryan, Vardan
2015-05-01
This article presents a measurement of the inclusive 3-jet production differential cross section at a proton–proton centre-of-mass energy of 7 TeV using data corresponding to an integrated luminosity of 5fb–1 collected with the CMS detector. The analysis is based on the three jets with the highest transverse momenta. The cross section is measured as a function of the invariant mass of the three jets in a range of 445–3270 GeV and in two bins of the maximum rapidity of the jets up to a value of 2. A comparison between the measurement and the prediction from perturbative QCD at next-to-leadingmore » order is performed. Within uncertainties, data and theory are in agreement. The sensitivity of the observable to the strong coupling constant αS is studied. A fit to all data points with 3-jet masses larger than 664 GeV gives a value of the strong coupling constant of αS(MZ) = 0.1171 ± 0.0013(exp)+0.0073–0.0047(theo).« less
Khachatryan, Vardan
2015-05-01
This article presents a measurement of the inclusive 3-jet production differential cross section at a proton–proton centre-of-mass energy of 7 TeV using data corresponding to an integrated luminosity of 5fb^{–1} collected with the CMS detector. The analysis is based on the three jets with the highest transverse momenta. The cross section is measured as a function of the invariant mass of the three jets in a range of 445–3270 GeV and in two bins of the maximum rapidity of the jets up to a value of 2. A comparison between the measurement and the prediction from perturbative QCD at next-to-leading order is performed. Within uncertainties, data and theory are in agreement. The sensitivity of the observable to the strong coupling constant αS is studied. A fit to all data points with 3-jet masses larger than 664 GeV gives a value of the strong coupling constant of α_{S}(M_{Z}) = 0.1171 ± 0.0013(exp)^{+0.0073}_{–0.0047}(theo).
Khachatryan, Vardan
2015-06-26
The inclusive jet cross section for proton–proton collisions at a centre-of-mass energy of 7TeVwas measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0fb^{-1}. The measurement covers a phase space up to 2TeV in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantum chromodynamics at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass M_{Z} is determined to be α_{S}(M_{Z})=0.1185±0.0019(exp)^{+0.0060}_{-0.0037}(theo), which is in agreement with the world average.
Khachatryan, Vardan
2015-06-26
The inclusive jet cross section for proton–proton collisions at a centre-of-mass energy of 7TeVwas measured by the CMS Collaboration at the LHC with data corresponding to an integrated luminosity of 5.0fb-1. The measurement covers a phase space up to 2TeV in jet transverse momentum and 2.5 in absolute jet rapidity. The statistical precision of these data leads to stringent constraints on the parton distribution functions of the proton. The data provide important input for the gluon density at high fractions of the proton momentum and for the strong coupling constant at large energy scales. Using predictions from perturbative quantum chromodynamicsmore » at next-to-leading order, complemented with electroweak corrections, the constraining power of these data is investigated and the strong coupling constant at the Z boson mass MZ is determined to be αS(MZ)=0.1185±0.0019(exp)+0.0060-0.0037(theo), which is in agreement with the world average.« less
NASA Astrophysics Data System (ADS)
Bock, Charles W.; Trachtman, Mendel; George, Philip
1982-12-01
The lengths of the terminal double bonds and the central CC single bond, and the cross-coupling constant involving the double bonds, calculated ab initio using the unscaled 4-31G basis set, are reported for 15 planar conformers of conjugated dienes containing the OCC'C″ grouping, 9 planar conformers containing the OCC'N grouping, and 6 planar conformers containing the OCC'O'grouping. The larger values for the CC bond length tend to be associated with the smaller values for the double-bond lengths, and vice versa. A linear relationship holds fairly well between rcc and the sum of the double-bond lengths. The sign of the cross-coupling constant is the same for each type of conjugated diene, negative for foc.c'c″ and foc.c'N' but positive for foc.c'o'. The values of foc.c'c″ and f oc.c'N are larger the smaller rcc' in accord with a linear relationship. For all three types of diene the values for pairs of cis and trans conformers do not differ very much, the ratio fcis/ ftrans being a little greater than 1 in ten cases and a little less than 1 in six cases. This lack of any marked difference between cis and trans conformers suggests that the coupling between the double bonds occurs in the main via the bonded framework of the molecule, and that "through-space" interactions, which would be a special feature of cis conformers, are of relatively little importance.
Tenti, Lorenzo; Maynau, Daniel; Angeli, Celestino; Calzado, Carmen J
2016-07-21
A new strategy based on orthogonal valence-bond analysis of the wave function combined with intermediate Hamiltonian theory has been applied to the evaluation of the magnetic coupling constants in two AF systems. This approach provides both a quantitative estimate of the J value and a detailed analysis of the main physical mechanisms controlling the coupling, using a combined perturbative + variational scheme. The procedure requires a selection of the dominant excitations to be treated variationally. Two methods have been employed: a brute-force selection, using a logic similar to that of the CIPSI approach, or entanglement measures, which identify the most interacting orbitals in the system. Once a reduced set of excitations (about 300 determinants) is established, the interaction matrix is dressed at the second-order of perturbation by the remaining excitations of the CI space. The diagonalization of the dressed matrix provides J values in good agreement with experimental ones, at a very low-cost. This approach demonstrates the key role of d → d* excitations in the quantitative description of the magnetic coupling, as well as the importance of using an extended active space, including the bridging ligand orbitals, for the binuclear model of the intermediates of multicopper oxidases. The method is a promising tool for dealing with complex systems containing several active centers, as an alternative to both pure variational and DFT approaches. PMID:27336417
NASA Astrophysics Data System (ADS)
Bock, Charles W.; Trachtman, Mendel; George, Philip
1982-06-01
The geometry of the CC(H)O group, the stretching force constant fCC 2, and the coupling constant fCO,CC, calculated using the unscaled 4-31G basis set with full geometry optimization, are reported for various planar mono-substituted carbonyl compounds. The trends in rCC, rCH, ∠CCO and ∠HCO as rCO increases are investigated, and an inverse relationship established between rCO and rCC, i.e. rCO X rCC = 1.782 ± 0.013. Linear relationships are found in the plot of In fCC 2 versus In rCC in accord with the general form of Clark's equation, and in the plot of fCO,CC versus the quotient rCOit/rinCC.
ElSohly, Adel M; Tschumper, Gregory S; Crocombe, Richard A; Wang, Jih Tzong; Williams, Ffrancon
2005-08-01
High-resolution ESR spectra of the ground-state negative ions of hexafluorocyclopropane (c-C3F6*-), octafluorocyclobutane (c-C4F8*-), and decafluorocyclopentane (c-C5F10*-) are reported and their isotropic 19F hyperfine coupling constants (hfcc) of 198.6 +/- 0.4 G, 147.6 +/- 0.4 G, and 117.9 +/- 0.4 G, respectively, are in inverse ratio to the total number of fluorine atoms per anion. Together with the small value of 5.2 +/- 0.4 G determined for the isotropic 13C hfcc of c-C4F8*-, these results indicate that in each case the singly occupied molecular orbital (SOMO) is delocalized over the equivalent fluorines and possesses a nodal plane through the carbon atoms of a time-averaged D(nh) structure. A series of quantum chemical computations were carried out to further characterize these anions and their neutral counterparts. Both the B3LYP density functional and second-order Møller-Plesset perturbation theory (MP2) indicate that c-C3F6*- adopts a D(3h) geometry and a (2)A2'' ground electronic state, that c-C4F8*- adopts a D(4h) geometry and a (2)A2u ground electronic state, and that c-C5F10*- adopts a C(s) structure and a (2)A' electronic state. Moreover, the 19F hyperfine coupling constants computed with the MP2 method and a high quality triple-zeta basis set are within 1% of the experimental values. Also, the values computed for the 13C hfcc of c-C4F8*- are consistent with the experimental value of 5.2 G. Therefore, in keeping with the ESR results, these negative ions derived from first-row elements can be characterized as pi* species. In addition, the hypervalency of these perfluorocycloalkane radical anions has been clarified. PMID:16045345
Hansen, Poul Erik; Borisov, Eugeny V; Lindon, John C
2015-02-01
The tautomeric equilibria for 2-pyridoyl-, 3-pyridoyl-, and 4-pyridoyl-benzoyl methane have been investigated using deuterium isotope effects on (1)H and (13)C chemical shifts both in the liquid and the solid state. Equilibria are established both in the liquid and the solid state. In addition, in the solution state the 2-bond and 3-bond J((1)H-(13)C) coupling constants have been used to confirm the equilibrium positions. The isotope effects due to deuteriation at the OH position are shown to be superior to chemical shift in determination of equilibrium positions of these almost symmetrical -pyridoyl-benzoyl methanes. The assignments of the NMR spectra are supported by calculations of the chemical shifts at the DFT level. The equilibrium positions are shown to be different in the liquid and the solid state. In the liquid state the 4-pyridoyl derivative is at the B-form (C-1 is OH), whereas the 2-and 3-pyridoyl derivatives are in the A-form. In the solid state all three compounds are on the B-form. The 4-pyridoyl derivative shows unusual deuterium isotope effects in the solid, which are ascribed to a change of the crystal structure of the deuteriated compound. PMID:24070650
NASA Astrophysics Data System (ADS)
Aad, G.; Abbott, B.; Abdallah, J.; Abdinov, O.; Aben, R.; Abolins, M.; AbouZeid, O. S.; Abramowicz, H.; Abreu, H.; Abreu, R.; Abulaiti, Y.; Acharya, B. S.; Adamczyk, L.; Adams, D. L.; Adelman, J.; Adomeit, S.; Adye, T.; Affolder, A. A.; Agatonovic-Jovin, T.; Agricola, J.; Aguilar-Saavedra, J. A.; Ahlen, S. P.; Ahmadov, F.; Aielli, G.; Akerstedt, H.; Åkesson, T. P. A.; Akimov, A. V.; Alberghi, G. L.; Albert, J.; Albrand, S.; Alconada Verzini, M. J.; Aleksa, M.; Aleksandrov, I. N.; Alexa, C.; Alexander, G.; Alexopoulos, T.; Alhroob, M.; Alimonti, G.; Alio, L.; Alison, J.; Alkire, S. P.; Allbrooke, B. M. M.; Allport, P. P.; Aloisio, A.; Alonso, A.; Alonso, F.; Alpigiani, C.; Altheimer, A.; Alvarez Gonzalez, B.; Álvarez Piqueras, D.; Alviggi, M. G.; Amadio, B. T.; Amako, K.; Amaral Coutinho, Y.; Amelung, C.; Amidei, D.; Amor Dos Santos, S. P.; Amorim, A.; Amoroso, S.; Amram, N.; Amundsen, G.; Anastopoulos, C.; Ancu, L. S.; Andari, N.; Andeen, T.; Anders, C. F.; Anders, G.; Anders, J. K.; Anderson, K. J.; Andreazza, A.; Andrei, V.; Angelidakis, S.; Angelozzi, I.; Anger, P.; Angerami, A.; Anghinolfi, F.; Anisenkov, A. V.; Anjos, N.; Annovi, A.; Antonelli, M.; Antonov, A.; Antos, J.; Anulli, F.; Aoki, M.; Aperio Bella, L.; Arabidze, G.; Arai, Y.; Araque, J. P.; Arce, A. T. H.; Arduh, F. A.; Arguin, J.-F.; Argyropoulos, S.; Arik, M.; Armbruster, A. J.; Arnaez, O.; Arnal, V.; Arnold, H.; Arratia, M.; Arslan, O.; Artamonov, A.; Artoni, G.; Asai, S.; Asbah, N.; Ashkenazi, A.; Åsman, B.; Asquith, L.; Assamagan, K.; Astalos, R.; Atkinson, M.; Atlay, N. B.; Augsten, K.; Aurousseau, M.; Avolio, G.; Axen, B.; Ayoub, M. K.; Azuelos, G.; Baak, M. A.; Baas, A. E.; Baca, M. J.; Bacci, C.; Bachacou, H.; Bachas, K.; Backes, M.; Backhaus, M.; Bagiacchi, P.; Bagnaia, P.; Bai, Y.; Bain, T.; Baines, J. T.; Baker, O. K.; Baldin, E. M.; Balek, P.; Balestri, T.; Balli, F.; Banas, E.; Banerjee, Sw.; Bannoura, A. A. E.; Bansil, H. S.; Barak, L.; Barberio, E. L.; Barberis, D.; Barbero, M.; Barillari, T.; Barisonzi, M.; Barklow, T.; Barlow, N.; Barnes, S. L.; Barnett, B. M.; Barnett, R. M.; Barnovska, Z.; Baroncelli, A.; Barone, G.; Barr, A. J.; Barreiro, F.; Barreiro Guimarães da Costa, J.; Bartoldus, R.; Barton, A. E.; Bartos, P.; Basalaev, A.; Bassalat, A.; Basye, A.; Bates, R. L.; Batista, S. J.; Batley, J. R.; Battaglia, M.; Bauce, M.; Bauer, F.; Bawa, H. S.; Beacham, J. B.; Beattie, M. D.; Beau, T.; Beauchemin, P. H.; Beccherle, R.; Bechtle, P.; Beck, H. P.; Becker, K.; Becker, M.; Beckingham, M.; Becot, C.; Beddall, A. J.; Beddall, A.; Bednyakov, V. A.; Bee, C. P.; Beemster, L. J.; Beermann, T. A.; Begel, M.; Behr, J. K.; Belanger-Champagne, C.; Bell, W. H.; Bella, G.; Bellagamba, L.; Bellerive, A.; Bellomo, M.; Belotskiy, K.; Beltramello, O.; Benary, O.; Benchekroun, D.; Bender, M.; Bendtz, K.; Benekos, N.; Benhammou, Y.; Benhar Noccioli, E.; Benitez Garcia, J. A.; Benjamin, D. P.; Bensinger, J. R.; Bentvelsen, S.; Beresford, L.; Beretta, M.; Berge, D.; Bergeaas Kuutmann, E.; Berger, N.; Berghaus, F.; Beringer, J.; Bernard, C.; Bernard, N. R.; Bernius, C.; Bernlochner, F. U.; Berry, T.; Berta, P.; Bertella, C.; Bertoli, G.; Bertolucci, F.; Bertsche, C.; Bertsche, D.; Besana, M. I.; Besjes, G. J.; Bessidskaia Bylund, O.; Bessner, M.; Besson, N.; Betancourt, C.; Bethke, S.; Bevan, A. J.; Bhimji, W.; Bianchi, R. M.; Bianchini, L.; Bianco, M.; Biebel, O.; Biedermann, D.; Bieniek, S. P.; Biglietti, M.; Bilbao De Mendizabal, J.; Bilokon, H.; Bindi, M.; Binet, S.; Bingul, A.; Bini, C.; Biondi, S.; Black, C. W.; Black, J. E.; Black, K. M.; Blackburn, D.; Blair, R. E.; Blanchard, J.-B.; Blanco, J. E.; Blazek, T.; Bloch, I.; Blocker, C.; Blum, W.; Blumenschein, U.; Bobbink, G. J.; Bobrovnikov, V. S.; Bocchetta, S. S.; Bocci, A.; Bock, C.; Boehler, M.; Bogaerts, J. A.; Bogavac, D.; Bogdanchikov, A. G.; Bohm, C.; Boisvert, V.; Bold, T.; Boldea, V.; Boldyrev, A. S.; Bomben, M.; Bona, M.; Boonekamp, M.; Borisov, A.; Borissov, G.; Borroni, S.; Bortfeldt, J.; Bortolotto, V.; Bos, K.; Boscherini, D.; Bosman, M.; Boudreau, J.; Bouffard, J.; Bouhova-Thacker, E. V.; Boumediene, D.; Bourdarios, C.; Bousson, N.; Boveia, A.; Boyd, J.; Boyko, I. R.; Bozic, I.; Bracinik, J.; Brandt, A.; Brandt, G.; Brandt, O.; Bratzler, U.; Brau, B.; Brau, J. E.; Braun, H. M.; Brazzale, S. F.; Breaden Madden, W. D.; Brendlinger, K.; Brennan, A. J.; Brenner, L.; Brenner, R.; Bressler, S.; Bristow, K.; Bristow, T. M.; Britton, D.; Britzger, D.; Brochu, F. M.; Brock, I.; Brock, R.; Bronner, J.; Brooijmans, G.; Brooks, T.; Brooks, W. K.; Brosamer, J.; Brost, E.; Brown, J.; Bruckman de Renstrom, P. A.; Bruncko, D.; Bruneliere, R.; Bruni, A.; Bruni, G.; Bruschi, M.; Bruscino, N.; Bryngemark, L.; Buanes, T.; Buat, Q.; Buchholz, P.; Buckley, A. G.; Buda, S. I.; Budagov, I. A.; Buehrer, F.; Bugge, L.; Bugge, M. K.; Bulekov, O.; Bullock, D.; Burckhart, H.; Burdin, S.; Burgard, C. D.; Burghgrave, B.; Burke, S.; Burmeister, I.; Busato, E.; Büscher, D.; Büscher, V.; Bussey, P.; Butler, J. M.; Butt, A. I.; Buttar, C. M.; Butterworth, J. M.; Butti, P.; Buttinger, W.; Buzatu, A.; Buzykaev, A. R.; Cabrera Urbán, S.; Caforio, D.; Cairo, V. M.; Cakir, O.; Calace, N.; Calafiura, P.; Calandri, A.; Calderini, G.; Calfayan, P.; Caloba, L. P.; Calvet, D.; Calvet, S.; Camacho Toro, R.; Camarda, S.; Camarri, P.; Cameron, D.; Caminal Armadans, R.; Campana, S.; Campanelli, M.; Campoverde, A.; Canale, V.; Canepa, A.; Cano Bret, M.; Cantero, J.; Cantrill, R.; Cao, T.; Capeans Garrido, M. D. M.; Caprini, I.; Caprini, M.; Capua, M.; Caputo, R.; Cardarelli, R.; Cardillo, F.; Carli, T.; Carlino, G.; Carminati, L.; Caron, S.; Carquin, E.; Carrillo-Montoya, G. D.; Carter, J. R.; Carvalho, J.; Casadei, D.; Casado, M. P.; Casolino, M.; Castaneda-Miranda, E.; Castelli, A.; Castillo Gimenez, V.; Castro, N. F.; Catastini, P.; Catinaccio, A.; Catmore, J. R.; Cattai, A.; Caudron, J.; Cavaliere, V.; Cavalli, D.; Cavalli-Sforza, M.; Cavasinni, V.; Ceradini, F.; Cerio, B. C.; Cerny, K.; Cerqueira, A. S.; Cerri, A.; Cerrito, L.; Cerutti, F.; Cerv, M.; Cervelli, A.; Cetin, S. A.; Chafaq, A.; Chakraborty, D.; Chalupkova, I.; Chang, P.; Chapman, J. D.; Charlton, D. G.; Chau, C. C.; Chavez Barajas, C. A.; Cheatham, S.; Chegwidden, A.; Chekanov, S.; Chekulaev, S. V.; Chelkov, G. A.; Chelstowska, M. A.; Chen, C.; Chen, H.; Chen, K.; Chen, L.; Chen, S.; Chen, X.; Chen, Y.; Cheng, H. C.; Cheng, Y.; Cheplakov, A.; Cheremushkina, E.; Cherkaoui El Moursli, R.; Chernyatin, V.; Cheu, E.; Chevalier, L.; Chiarella, V.; Chiarelli, G.; Chiodini, G.; Chisholm, A. S.; Chislett, R. T.; Chitan, A.; Chizhov, M. V.; Choi, K.; Chouridou, S.; Chow, B. K. B.; Christodoulou, V.; Chromek-Burckhart, D.; Chudoba, J.; Chuinard, A. J.; Chwastowski, J. J.; Chytka, L.; Ciapetti, G.; Ciftci, A. K.; Cinca, D.; Cindro, V.; Cioara, I. A.; Ciocio, A.; Cirotto, F.; Citron, Z. H.; Ciubancan, M.; Clark, A.; Clark, B. L.; Clark, P. J.; Clarke, R. N.; Cleland, W.; Clement, C.; Coadou, Y.; Cobal, M.; Coccaro, A.; Cochran, J.; Coffey, L.; Cogan, J. G.; Colasurdo, L.; Cole, B.; Cole, S.; Colijn, A. P.; Collot, J.; Colombo, T.; Compostella, G.; Conde Muiño, P.; Coniavitis, E.; Connell, S. H.; Connelly, I. A.; Consorti, V.; Constantinescu, S.; Conta, C.; Conti, G.; Conventi, F.; Cooke, M.; Cooper, B. D.; Cooper-Sarkar, A. M.; Cornelissen, T.; Corradi, M.; Corriveau, F.; Corso-Radu, A.; Cortes-Gonzalez, A.; Cortiana, G.; Costa, G.; Costa, M. J.; Costanzo, D.; Côté, D.; Cottin, G.; Cowan, G.; Cox, B. E.; Cranmer, K.; Cree, G.; Crépé-Renaudin, S.; Crescioli, F.; Cribbs, W. A.; Crispin Ortuzar, M.; Cristinziani, M.; Croft, V.; Crosetti, G.; Cuhadar Donszelmann, T.; Cummings, J.; Curatolo, M.; Cuthbert, C.; Czirr, H.; Czodrowski, P.; D'Auria, S.; D'Onofrio, M.; Da Cunha Sargedas De Sousa, M. J.; Da Via, C.; Dabrowski, W.; Dafinca, A.; Dai, T.; Dale, O.; Dallaire, F.; Dallapiccola, C.; Dam, M.; Dandoy, J. R.; Dang, N. P.; Daniells, A. C.; Danninger, M.; Dano Hoffmann, M.; Dao, V.; Darbo, G.; Darmora, S.; Dassoulas, J.; Dattagupta, A.; Davey, W.; David, C.; Davidek, T.; Davies, E.; Davies, M.; Davison, P.; Davygora, Y.; Dawe, E.; Dawson, I.; Daya-Ishmukhametova, R. K.; De, K.; de Asmundis, R.; De Benedetti, A.; De Castro, S.; De Cecco, S.; De Groot, N.; de Jong, P.; De la Torre, H.; De Lorenzi, F.; De Pedis, D.; De Salvo, A.; De Sanctis, U.; De Santo, A.; De Vivie De Regie, J. B.; Dearnaley, W. J.; Debbe, R.; Debenedetti, C.; Dedovich, D. V.; Deigaard, I.; Del Peso, J.; Del Prete, T.; Delgove, D.; Deliot, F.; Delitzsch, C. M.; Deliyergiyev, M.; Dell'Acqua, A.; Dell'Asta, L.; Dell'Orso, M.; Della Pietra, M.; della Volpe, D.; Delmastro, M.; Delsart, P. A.; Deluca, C.; DeMarco, D. A.; Demers, S.; Demichev, M.; Demilly, A.; Denisov, S. P.; Derendarz, D.; Derkaoui, J. 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G.; Zhu, H.; Zhu, J.; Zhu, Y.; Zhuang, X.; Zhukov, K.; Zibell, A.; Zieminska, D.; Zimine, N. I.; Zimmermann, C.; Zimmermann, S.; Zinonos, Z.; Zinser, M.; Ziolkowski, M.; Živković, L.; Zobernig, G.; Zoccoli, A.; zur Nedden, M.; Zurzolo, G.; Zwalinski, L.
2015-11-01
High transverse momentum jets produced in pp collisions at a centre of mass energy of 7 TeV are used to measure the transverse energy-energy correlation function and its associated azimuthal asymmetry. The data were recorded with the ATLAS detector at the LHC in the year 2011 and correspond to an integrated luminosity of 158 pb-1. The selection criteria demand the average transverse momentum of the two leading jets in an event to be larger than 250 GeV. The data at detector level are well described by Monte Carlo event generators. They are unfolded to the particle level and compared with theoretical calculations at next-to-leading-order accuracy. The agreement between data and theory is good and provides a precision test of perturbative Quantum Chromodynamics at large momentum transfers. From this comparison, the strong coupling constant given at the Z boson mass is determined to be αs (mZ) = 0.1173 ±0.0010(exp.)-0.0026+0.0065 (theo.).
Chatrchyan, Serguei
2014-08-21
The inclusive cross section for top-quark pair production measured by the CMS experiment in proton-proton collisions at a center-of-mass energy of 7 TeV is compared to the QCD prediction at next-to-next-to-leading order with various parton distribution functions to determine the top-quark pole mass,more » $$m_t^{pole}$$, or the strong coupling constant, $$\\alpha_S$$. With the parton distribution function set NNPDF2.3, a pole mass of 176.7$$^{+3.0}_{-2.8}$$ GeV is obtained when constraining $$\\alpha_S$$ at the scale of the Z boson mass, $m_Z$, to the current world average. Alternatively, by constraining $$m_t^{pole}$$ to the latest average from direct mass measurements, a value of $$\\alpha_S(m_Z)$$ = 0.1151$$^{+0.0028}_{-0.0027}$$ is extracted. This is the first determination of $$\\alpha_S$$ using events from top-quark production.« less
Chatrchyan, Serguei
2014-08-21
The inclusive cross section for top-quark pair production measured by the CMS experiment in proton-proton collisions at a center-of-mass energy of 7 TeV is compared to the QCD prediction at next-to-next-to-leading order with various parton distribution functions to determine the top-quark pole mass, $m_t^{pole}$, or the strong coupling constant, $\\alpha_S$. With the parton distribution function set NNPDF2.3, a pole mass of 176.7$^{+3.0}_{-2.8}$ GeV is obtained when constraining $\\alpha_S$ at the scale of the Z boson mass, $m_Z$, to the current world average. Alternatively, by constraining $m_t^{pole}$ to the latest average from direct mass measurements, a value of $\\alpha_S(m_Z)$ = 0.1151$^{+0.0028}_{-0.0027}$ is extracted. This is the first determination of $\\alpha_S$ using events from top-quark production.
NASA Astrophysics Data System (ADS)
Jimeno, María-Luisa; Alkorta, Ibon; Elguero, José
2007-06-01
The experimentally determined coupling constants of phosphonium cations of general formula [P(CH 3) nH (4- n) ] + where n = 0-4 have been gathered and those corresponding to P(CH)4+ measured again. They have been compared with the coupling constants computed at the B3LYP/6-311++G(d,p)//B3LYP//6-311++G(d,p) level. The agreement is highly satisfactory save for 1JPC and for 1JPH. The last problem is probably related to specific solvation through hydrogen bonds. The cases of P(CH)4+ and N(CH)4+ were also examined to provide a basis for the fact that β protons show a large coupling constant with 14N than α protons.
Alkorta, Ibon; Elguero, José; Bene, Janet E Del
2007-10-01
Ab initio calculations at the MP2/aug'-cc-pVTZ level have been carried out to investigate the structures and binding energies of cationic complexes involving protonated sp, sp2, and sp3 phosphorus bases as proton donor ions and the sp-hybridized phosphorus bases H-C[triple bond]P and H3C-C[triple bond]P as proton acceptors. These proton-bound complexes exhibit a variety of structural motifs, but all are stabilized by interactions that occur through the pi cloud of the acceptor base. The binding energies of these complexes range from 6 to 15 kcal/mol. Corresponding complexes with H3C-C[triple bond]P as the proton acceptor are more stable than those with H-C[triple bond]P as the acceptor, a reflection of the greater basicity of H3C-C[triple bond]P. In most complexes with sp2- or sp3-hybridized P-H donor ions, the P-H bond lengthens and the P-H stretching frequency is red-shifted relative to the corresponding monomers. Complex formation also leads to a lengthening of the C[triple bond]P bond and a red shift of the C[triple bond]P stretching vibration. The two-bond coupling constants 2pihJ(P-P) and 2pihJ(P-C) are significantly smaller than 2hJ(P-P) and 2hJ(P-C) for complexes in which hydrogen bonding occurs through lone pairs of electrons on P or C. This reflects the absence of significant s electron density in the hydrogen-bonding regions of these pi complexes. PMID:17760429
A natural cosmological constant from chameleons
NASA Astrophysics Data System (ADS)
Nastase, Horatiu; Weltman, Amanda
2015-07-01
We present a simple model where the effective cosmological constant appears from chameleon scalar fields. For a Kachru-Kallosh-Linde-Trivedi (KKLT)-inspired form of the potential and a particular chameleon coupling to the local density, patches of approximately constant scalar field potential cluster around regions of matter with density above a certain value, generating the effect of a cosmological constant on large scales. This construction addresses both the cosmological constant problem (why Λ is so small, yet nonzero) and the coincidence problem (why Λ is comparable to the matter density now).
NASA Technical Reports Server (NTRS)
Bailey, David H.; Borwein, Jonathan M.; Crandall, Richard E.; Craw, James M. (Technical Monitor)
1995-01-01
We prove known identities for the Khinchin constant and develop new identities for the more general Hoelder mean limits of continued fractions. Any of these constants can be developed as a rapidly converging series involving values of the Riemann zeta function and rational coefficients. Such identities allow for efficient numerical evaluation of the relevant constants. We present free-parameter, optimizable versions of the identities, and report numerical results.
Solar constant secular changes
NASA Technical Reports Server (NTRS)
Schatten, Kenneth H.; Orosz, Jerome A.
1990-01-01
A recent model for solar constant secular changes is used to calculate a 'proxy' solar constant for: (1) the past four centuries, based upon the sunspot record, (2) the past nine centuries, based upon C-14 observations and their relation to solar activity, and (3) the next decade, based upon a dynamo theory model for the solar cycle. The proxy solar constant data is tabulated as it may be useful for climate modelers studying global climate changes.
Emergent cosmological constant from colliding electromagnetic waves
Halilsoy, M.; Mazharimousavi, S. Habib; Gurtug, O. E-mail: habib.mazhari@emu.edu.tr
2014-11-01
In this study we advocate the view that the cosmological constant is of electromagnetic (em) origin, which can be generated from the collision of em shock waves coupled with gravitational shock waves. The wave profiles that participate in the collision have different amplitudes. It is shown that, circular polarization with equal amplitude waves does not generate cosmological constant. We also prove that the generation of the cosmological constant is related to the linear polarization. The addition of cross polarization generates no cosmological constant. Depending on the value of the wave amplitudes, the generated cosmological constant can be positive or negative. We show additionally that, the collision of nonlinear em waves in a particular class of Born-Infeld theory also yields a cosmological constant.
Fundamental Physical Constants
National Institute of Standards and Technology Data Gateway
SRD 121 CODATA Fundamental Physical Constants (Web, free access) This site, developed in the Physics Laboratory at NIST, addresses three topics: fundamental physical constants, the International System of Units (SI), which is the modern metric system, and expressing the uncertainty of measurement results.
The cosmological constant problem
Dolgov, A.D.
1989-05-01
A review of the cosmological term problem is presented. Baby universe model and the compensating field model are discussed. The importance of more accurate data on the Hubble constant and the Universe age is stressed. 18 refs.
Space Shuttle astrodynamical constants
NASA Technical Reports Server (NTRS)
Cockrell, B. F.; Williamson, B.
1978-01-01
Basic space shuttle astrodynamic constants are reported for use in mission planning and construction of ground and onboard software input loads. The data included here are provided to facilitate the use of consistent numerical values throughout the project.
Constant potential pulse polarography
Christie, J.H.; Jackson, L.L.; Osteryoung, R.A.
1976-01-01
The new technique of constant potential pulse polarography, In which all pulses are to be the same potential, is presented theoretically and evaluated experimentally. The response obtained is in the form of a faradaic current wave superimposed on a constant capacitative component. Results obtained with a computer-controlled system exhibit a capillary response current similar to that observed In normal pulse polarography. Calibration curves for Pb obtained using a modified commercial pulse polarographic instrument are in good accord with theoretical predictions.
NASA Astrophysics Data System (ADS)
1995-08-01
of SN 1995K of about 22.7, but the uncertainty of this value is still so large that this measurement alone cannot be used to determine the value of q0. This will require many more observations of supernovae at least as distant as the present one, a daunting task that may nevertheless be possible within this broad, international programme. It is estimated that a reliable measurement of q0 may become possible when about 20 Type Ia supernovae with accurate peak magnitudes have been measured. According to the discovery predictions, this could be possible within the next couple of years. In this connection, it is of some importance that for this investigation, it is in principle not necessary to know the correct value of the Hubble constant H0 in advance; q0 may still be determined by comparing the relative distance scale of distant supernovae with that of nearby ones. This research is described in more detail in a forthcoming article in the September 1995 issue of the ESO Messenger. Notes: [1] Brian P. Schmidt (Mount Stromlo and Siding Spring Observatories, Australia), Bruno Leibundgut, Jason Spyromilio, Jeremy Walsh (ESO), Mark M. Phillips, Nicholas B. Suntzeff, Mario Hamuy, Robert A. Schommer (Cerro Tololo Inter-American Observatory), Roberto Aviles (formerly Cerro Tololo Inter-American Observatory; now at ESO), Robert P. Kirshner, Adam Riess, Peter Challis, Peter Garnavich (Center for Astrophysics, Cambridge, Massachussetts, U.S.A.), Christopher Stubbs, Craig Hogan (University of Washington, Seattle, U.S.A.), Alan Dressler (Carnegie Observatories, U.S.A.) and Robin Ciardullo (Pennsylvania State University, U.S.A.) [2] In astronomy, the redshift denotes the fraction by which the lines in the spectrum of an object are shifted towards longer wavelengths. The observed redshift of a distant galaxy gives a direct estimate of the apparent recession velocity as caused by the universal expansion. Since the expansion rate increases with the distance, the velocity is itself a
Dielectric Constant of Suspensions
NASA Astrophysics Data System (ADS)
Mendelson, Kenneth S.; Ackmann, James J.
1997-03-01
We have used a finite element method to calculate the dielectric constant of a cubic array of spheres. Extensive calculations support preliminary conclusions reported previously (K. Mendelson and J. Ackmann, Bull. Am. Phys. Soc. 41), 657 (1996).. At frequencies below 100 kHz the real part of the dielectric constant (ɛ') shows oscillations as a function of the volume fraction of suspension. These oscillations disappear at low conductivities of the suspending fluid. Measurements of the dielectric constant (J. Ackmann, et al., Ann. Biomed. Eng. 24), 58 (1996). (H. Fricke and H. Curtis, J. Phys. Chem. 41), 729 (1937). are not sufficiently sensitive to show oscillations but appear to be consistent with the theoretical results.
Peselnick, L.; Robie, R.A.
1962-01-01
The recent measurements of the elastic constants of calcite by Reddy and Subrahmanyam (1960) disagree with the values obtained independently by Voigt (1910) and Bhimasenachar (1945). The present authors, using an ultrasonic pulse technique at 3 Mc and 25??C, determined the elastic constants of calcite using the exact equations governing the wave velocities in the single crystal. The results are C11=13.7, C33=8.11, C44=3.50, C12=4.82, C13=5.68, and C14=-2.00, in units of 1011 dyncm2. Independent checks of several of the elastic constants were made employing other directions and polarizations of the wave velocities. With the exception of C13, these values substantially agree with the data of Voigt and Bhimasenachar. ?? 1962 The American Institute of Physics.
Binary Solid Propellants for Constant Momentum Missions
Pakhomov, Andrew V.; Mahaffy, Kevin E.
2008-04-28
A constant momentum mission is achieved when the speed of the vehicle in the inertial frame of reference is equal to the speed of exhaust relative to the vehicle. Due to 100% propulsive efficiency such missions are superior to traditional constant specific impulse missions. A new class of solid binary propellants for constant momentum missions is under development. A typical propellant column is prepared as a solid solution of two components, with composition gradually changing from 100% of a propellant of high coupling coefficient (C{sub m}) to one which has high specific impulse (I{sub sp}). The high coupling component is ablated first, gradually giving way to the high I{sub sp} component, as the vehicle accelerates. This study opens new opportunities for further design of complex propellants for laser propulsion, providing variable C{sub m} and I{sub sp} during missions.
Jones, C R; Sikakana, C T; Hehir, S; Kuo, M C; Gibbons, W A
1978-01-01
The [1H:1H] nuclear Overhauser effects (NOE's) and spin-lattice relaxation times (T1's) are reported for the backbone protons of the decapeptide gramicidin S. Several methods for calculating interproton distances from these measurements are presented. Ratios of interproton distances were obtained from [1H:1H] NOE's and from the combination of [1H:1H]NOE'S and T1 values. Actual proton-proton distances were calculated from these ratios either by using the known distance between two geminal protons or distances derived from scalar coupling constants. The interproton distances calculated for gramicidin S are consistent with a II' beta-turn/antiparallel beta-sheet conformation. PMID:83886
2005-06-20
This application (XrayOpticsConstants) is a tool for displaying X-ray and Optical properties for a given material, x-ray photon energy, and in the case of a gas, pressure. The display includes fields such as the photo-electric absorption attenuation length, density, material composition, index of refraction, and emission properties (for scintillator materials).
Kikuchi, Jun; Tsuboi, Yuuri; Komatsu, Keiko; Gomi, Masahiro; Chikayama, Eisuke; Date, Yasuhiro
2016-01-01
A new Web-based tool, SpinCouple, which is based on the accumulation of a two-dimensional (2D) (1)H-(1)H J-resolved NMR database from 598 metabolite standards, has been developed. The spectra include both J-coupling and (1)H chemical shift information; those are applicable to a wide array of spectral annotation, especially for metabolic mixture samples that are difficult to label through the attachment of (13)C isotopes. In addition, the user-friendly application includes an absolute-quantitative analysis tool. Good agreement was obtained between known concentrations of 20-metabolite mixtures versus the calibration curve-based quantification results obtained from 2D-Jres spectra. We have examined the web tool availability using nine series of biological extracts, obtained from animal gut and waste treatment microbiota, fish, and plant tissues. This web-based tool is publicly available via http://emar.riken.jp/spincpl. PMID:26624790
NASA Astrophysics Data System (ADS)
Aspers, Ruud L. E. G.; Ampt, Kirsten A. M.; Dvortsak, Peter; Jaeger, Martin; Wijmenga, Sybren S.
2013-06-01
The use of fluorine in molecules obtained from chemical synthesis has become increasingly important within the pharmaceutical and agricultural industry. NMR characterization of these compounds is of great value with respect to their structure elucidation, their screening in metabolomics investigations and binding studies. The favorable NMR properties of the fluorine nucleus make NMR with fluorine detection of great value in this respect. A suite of NMR 2D F-F- and F-C-correlation experiments with fluorine detection was applied to the assignment of resonances, nJCF- and nJFF-couplings as well as the determination of their size and sign. The utilization of this experiment suite was exemplarily demonstrated for a highly fluorinated vinyl alkyl ether. Especially F-C HSQC and J-scaled F-C HMBC experiments allowed determining the size of the J-couplings of this compound. The relative sign of its homo- and heteronuclear couplings was achieved by different combinations of 2D NMR experiments, including non-selective and F2-selective F-C XLOC, F2-selective F-C HMQC, and F-F COSY. The F2-one/two-site selective F-C XLOC versions were found highly useful, as they led to simplifications of the common E.COSY patterns and resulted in a higher confidence level of the assignment by using selective excitation. The combination of F2-one/two-site selective F-C XLOC experiments with a F2-one-site selective F-C HMQC experiment provided the signs of all nJCF- and nJFF-couplings in the vinyl moiety of the test compound. Other combinations of experiments were found useful as well for special purposes when focusing for example on homonuclear couplings a combination of F-F COSY-10 with a F2-one-site selective F-C HMQC could be used. The E.COSY patterns in the spectra demonstrated were analyzed by use of the spin-selective displacement vectors, and in case of the XLOC also by use of the DQ- and ZQ-displacement vectors. The variety of experiments presented shall contribute to facilitate the
Renormalization of Newton's constant
NASA Astrophysics Data System (ADS)
Falls, Kevin
2015-12-01
The problem of obtaining a gauge independent beta function for Newton's constant is addressed. By a specific parametrization of metric fluctuations a gauge independent functional integral is constructed for the semiclassical theory around an arbitrary Einstein space. The effective action then has the property that only physical polarizations of the graviton contribute, while all other modes cancel with the functional measure. We are then able to compute a gauge independent beta function for Newton's constant in d dimensions to one-loop order. No Landau pole is present provided Ng<18 , where Ng=d (d -3 )/2 is the number of polarizations of the graviton. While adding a large number of matter fields can change this picture, the absence of a pole persists for the particle content of the standard model in four spacetime dimensions.
Varying constants quantum cosmology
Leszczyńska, Katarzyna; Balcerzak, Adam; Dabrowski, Mariusz P. E-mail: abalcerz@wmf.univ.szczecin.pl
2015-02-01
We discuss minisuperspace models within the framework of varying physical constants theories including Λ-term. In particular, we consider the varying speed of light (VSL) theory and varying gravitational constant theory (VG) using the specific ansätze for the variability of constants: c(a) = c{sub 0} a{sup n} and G(a)=G{sub 0} a{sup q}. We find that most of the varying c and G minisuperspace potentials are of the tunneling type which allows to use WKB approximation of quantum mechanics. Using this method we show that the probability of tunneling of the universe ''from nothing'' (a=0) to a Friedmann geometry with the scale factor a{sub t} is large for growing c models and is strongly suppressed for diminishing c models. As for G varying, the probability of tunneling is large for G diminishing, while it is small for G increasing. In general, both varying c and G change the probability of tunneling in comparison to the standard matter content (cosmological term, dust, radiation) universe models.
Connecting Fundamental Constants
Di Mario, D.
2008-05-29
A model for a black hole electron is built from three basic constants only: h, c and G. The result is a description of the electron with its mass and charge. The nature of this black hole seems to fit the properties of the Planck particle and new relationships among basic constants are possible. The time dilation factor in a black hole associated with a variable gravitational field would appear to us as a charge; on the other hand the Planck time is acting as a time gap drastically limiting what we are able to measure and its dimension will appear in some quantities. This is why the Planck time is numerically very close to the gravitational/electric force ratio in an electron: its difference, disregarding a {pi}{radical}(2) factor, is only 0.2%. This is not a coincidence, it is always the same particle and the small difference is between a rotating and a non-rotating particle. The determination of its rotational speed yields accurate numbers for many quantities, including the fine structure constant and the electron magnetic moment.
NASA Astrophysics Data System (ADS)
Jackson, Neal
2015-09-01
I review the current state of determinations of the Hubble constant, which gives the length scale of the Universe by relating the expansion velocity of objects to their distance. There are two broad categories of measurements. The first uses individual astrophysical objects which have some property that allows their intrinsic luminosity or size to be determined, or allows the determination of their distance by geometric means. The second category comprises the use of all-sky cosmic microwave background, or correlations between large samples of galaxies, to determine information about the geometry of the Universe and hence the Hubble constant, typically in a combination with other cosmological parameters. Many, but not all, object-based measurements give H_0 values of around 72-74 km s^-1 Mpc^-1, with typical errors of 2-3 km s^-1 Mpc^-1. This is in mild discrepancy with CMB-based measurements, in particular those from the Planck satellite, which give values of 67-68 km s^-1 Mpc^-1 and typical errors of 1-2 km s^-1 Mpc^-1. The size of the remaining systematics indicate that accuracy rather than precision is the remaining problem in a good determination of the Hubble constant. Whether a discrepancy exists, and whether new physics is needed to resolve it, depends on details of the systematics of the object-based methods, and also on the assumptions about other cosmological parameters and which datasets are combined in the case of the all-sky methods.
Black hole constraints on varying fundamental constants.
MacGibbon, Jane H
2007-08-10
We apply the generalized second law of thermodynamics and derive upper limits on the variation in the fundamental constants. The maximum variation in the electronic charge permitted for black holes accreting and emitting in the present cosmic microwave background corresponds to a variation in the fine-structure constant of Deltaalpha/alpha approximately 2 x 10(-23) per second. This value matches the variation measured by Webb et al. [Phys. Rev. Lett. 82, 884 (1999); Phys. Rev. Lett. 87, 091301 (2001)] using absorption lines in the spectra of distant quasars and suggests the variation mechanism may be a coupling between the electron and the cosmic photon background. PMID:17930813
Tully, R B
1993-06-01
Five methods of estimating distances have demonstrated internal reproducibility at the level of 5-20% rms accuracy. The best of these are the cepheid (and RR Lyrae), planetary nebulae, and surface-brightness fluctuation techniques. Luminosity-line width and Dn-sigma methods are less accurate for an individual case but can be applied to large numbers of galaxies. The agreement is excellent between these five procedures. It is determined that Hubble constant H0 = 90 +/- 10 km.s-1.Mpc-1 [1 parsec (pc) = 3.09 x 10(16) m]. It is difficult to reconcile this value with the preferred world model even in the low-density case. The standard model with Omega = 1 may be excluded unless there is something totally misunderstood about the foundation of the distance scale or the ages of stars. PMID:11607391
Beiu, V.
1997-04-01
In this paper the authors discuss several complexity aspects pertaining to neural networks, commonly known as the curse of dimensionality. The focus will be on: (1) size complexity and depth-size tradeoffs; (2) complexity of learning; and (3) precision and limited interconnectivity. Results have been obtained for each of these problems when dealt with separately, but few things are known as to the links among them. They start by presenting known results and try to establish connections between them. These show that they are facing very difficult problems--exponential growth in either space (i.e. precision and size) and/or time (i.e., learning and depth)--when resorting to neural networks for solving general problems. The paper will present a solution for lowering some constants, by playing on the depth-size tradeoff.
NASA Technical Reports Server (NTRS)
Stevens, F W
1924-01-01
This report describes a new optical method of unusual simplicity and of good accuracy suitable to study the kinetics of gaseous reactions. The device is the complement of the spherical bomb of constant volume, and extends the applicability of the relationship, pv=rt for gaseous equilibrium conditions, to the use of both factors p and v. The method substitutes for the mechanical complications of a manometer placed at some distance from the seat of reaction the possibility of allowing the radiant effects of reaction to record themselves directly upon a sensitive film. It is possible the device may be of use in the study of the photoelectric effects of radiation. The method makes possible a greater precision in the measurement of normal flame velocities than was previously possible. An approximate analysis shows that the increase of pressure and density ahead of the flame is negligible until the velocity of the flame approaches that of sound.
Tully, R B
1993-01-01
Five methods of estimating distances have demonstrated internal reproducibility at the level of 5-20% rms accuracy. The best of these are the cepheid (and RR Lyrae), planetary nebulae, and surface-brightness fluctuation techniques. Luminosity-line width and Dn-sigma methods are less accurate for an individual case but can be applied to large numbers of galaxies. The agreement is excellent between these five procedures. It is determined that Hubble constant H0 = 90 +/- 10 km.s-1.Mpc-1 [1 parsec (pc) = 3.09 x 10(16) m]. It is difficult to reconcile this value with the preferred world model even in the low-density case. The standard model with Omega = 1 may be excluded unless there is something totally misunderstood about the foundation of the distance scale or the ages of stars. PMID:11607391
Challenging the cosmological constant
NASA Astrophysics Data System (ADS)
Kaloper, Nemanja
2007-09-01
We outline a dynamical dark energy scenario whose signatures may be simultaneously tested by astronomical observations and laboratory experiments. The dark energy is a field with slightly sub-gravitational couplings to matter, a logarithmic self-interaction potential with a scale tuned to ˜10 eV, as is usual in quintessence models, and an effective mass m influenced by the environmental energy density. Its forces may be suppressed just below the current bounds by the chameleon-like mimicry, whereby only outer layers of mass distributions, of thickness 1/m, give off appreciable long range forces. After inflation and reheating, the field is relativistic, and attains a Planckian expectation value before Hubble friction freezes it. This can make gravity in space slightly stronger than on Earth. During the matter era, interactions with nonrelativistic matter dig a minimum close to the Planck scale. However, due to its sub-gravitational matter couplings the field will linger away from this minimum until the matter energy density dips below ˜10 eV. Then it starts to roll to the minimum, driving a period of cosmic acceleration. Among the signatures of this scenario may be dark energy equation of state w≠-1, stronger gravity in dilute mediums, that may influence BBN and appear as an excess of dark matter, and sub-millimeter corrections to Newton's law, close to the present laboratory limits.
Constant-time 2D and 3D through-bond correlation NMR spectroscopy of solids under 60 kHz MAS
NASA Astrophysics Data System (ADS)
Zhang, Rongchun; Ramamoorthy, Ayyalusamy
2016-01-01
Establishing connectivity and proximity of nuclei is an important step in elucidating the structure and dynamics of molecules in solids using magic angle spinning (MAS) NMR spectroscopy. Although recent studies have successfully demonstrated the feasibility of proton-detected multidimensional solid-state NMR experiments under ultrafast-MAS frequencies and obtaining high-resolution spectral lines of protons, assignment of proton resonances is a major challenge. In this study, we first re-visit and demonstrate the feasibility of 2D constant-time uniform-sign cross-peak correlation (CTUC-COSY) NMR experiment on rigid solids under ultrafast-MAS conditions, where the sensitivity of the experiment is enhanced by the reduced spin-spin relaxation rate and the use of low radio-frequency power for heteronuclear decoupling during the evolution intervals of the pulse sequence. In addition, we experimentally demonstrate the performance of a proton-detected pulse sequence to obtain a 3D 1H/13C/1H chemical shift correlation spectrum by incorporating an additional cross-polarization period in the CTUC-COSY pulse sequence to enable proton chemical shift evolution and proton detection in the incrementable t1 and t3 periods, respectively. In addition to through-space and through-bond 13C/1H and 13C/13C chemical shift correlations, the 3D 1H/13C/1H experiment also provides a COSY-type 1H/1H chemical shift correlation spectrum, where only the chemical shifts of those protons, which are bonded to two neighboring carbons, are correlated. By extracting 2D F1/F3 slices (1H/1H chemical shift correlation spectrum) at different 13C chemical shift frequencies from the 3D 1H/13C/1H spectrum, resonances of proton atoms located close to a specific carbon atom can be identified. Overall, the through-bond and through-space homonuclear/heteronuclear proximities determined from the 3D 1H/13C/1H experiment would be useful to study the structure and dynamics of a variety of chemical and biological
Constant-time 2D and 3D through-bond correlation NMR spectroscopy of solids under 60 kHz MAS.
Zhang, Rongchun; Ramamoorthy, Ayyalusamy
2016-01-21
Establishing connectivity and proximity of nuclei is an important step in elucidating the structure and dynamics of molecules in solids using magic angle spinning (MAS) NMR spectroscopy. Although recent studies have successfully demonstrated the feasibility of proton-detected multidimensional solid-state NMR experiments under ultrafast-MAS frequencies and obtaining high-resolution spectral lines of protons, assignment of proton resonances is a major challenge. In this study, we first re-visit and demonstrate the feasibility of 2D constant-time uniform-sign cross-peak correlation (CTUC-COSY) NMR experiment on rigid solids under ultrafast-MAS conditions, where the sensitivity of the experiment is enhanced by the reduced spin-spin relaxation rate and the use of low radio-frequency power for heteronuclear decoupling during the evolution intervals of the pulse sequence. In addition, we experimentally demonstrate the performance of a proton-detected pulse sequence to obtain a 3D (1)H/(13)C/(1)H chemical shift correlation spectrum by incorporating an additional cross-polarization period in the CTUC-COSY pulse sequence to enable proton chemical shift evolution and proton detection in the incrementable t1 and t3 periods, respectively. In addition to through-space and through-bond (13)C/(1)H and (13)C/(13)C chemical shift correlations, the 3D (1)H/(13)C/(1)H experiment also provides a COSY-type (1)H/(1)H chemical shift correlation spectrum, where only the chemical shifts of those protons, which are bonded to two neighboring carbons, are correlated. By extracting 2D F1/F3 slices ((1)H/(1)H chemical shift correlation spectrum) at different (13)C chemical shift frequencies from the 3D (1)H/(13)C/(1)H spectrum, resonances of proton atoms located close to a specific carbon atom can be identified. Overall, the through-bond and through-space homonuclear/heteronuclear proximities determined from the 3D (1)H/(13)C/(1)H experiment would be useful to study the structure and dynamics of
Essential nature of Newton's constant in unimodular gravity
NASA Astrophysics Data System (ADS)
Benedetti, Dario
2016-05-01
We point out that in unimodular gravity Newton's constant is an essential coupling, i.e. it is independent of field redefinitions. We illustrate the consequences of this fact by a calculation in a standard simple approximation, showing that in this case the renormalization group flow of Newton's constant is gauge and parametrization independent.
Time constants of flat superconducting cables
Takacs, S.; Yamamoto, J.
1997-06-01
The frequency dependence of coupling losses is calculated for flat superconducting cables, including the electromagnetic coupling between different current loops on the cable. It is shown that there are two characteristic time constants for both parallel and transverse coupling losses. The values of these time constants {tau}{sub 0} and {tau}{sub 1} are calculated by introducing effective inductances for the current loops. In both cases, {tau}{sub 1} is considerably smaller than {tau}{sub 0}. As the most important methods of determining {tau}{sub 0} from AC losses - namely, the limiting slope of loss/cycle at zero frequency and the position of the maximum loss/cycle vs. frequency - estimate {tau}{sub 0} and {tau}{sub 1}, respectively, the results are important for practical measurements and evaluation of time constants from AC losses. At larger frequencies, the losses are more likely to those in normal conductors (skin effect). The calculation schemes can be applied to cables with closely wound strands (like the cable-in-conduit conductors), too. However, several other effects should be considered being different and/or more important with respect to other cable types (demagnetization factor of strands and cables, larger regions near the cable edges, smaller number of strands and subcables, etc.).
Boson mapping techniques applied to constant gauge fields in QCD
NASA Technical Reports Server (NTRS)
Hess, Peter Otto; Lopez, J. C.
1995-01-01
Pairs of coordinates and derivatives of the constant gluon modes are mapped to new gluon-pair fields and their derivatives. Applying this mapping to the Hamiltonian of constant gluon fields results for large coupling constants into an effective Hamiltonian which separates into one describing a scalar field and another one for a field with spin two. The ground state is dominated by pairs of gluons coupled to color and spin zero with slight admixtures of color zero and spin two pairs. As color group we used SU(2).
NASA Astrophysics Data System (ADS)
Schröder, Leif; Schmitz, Christian; Bachert, Peter
2004-12-01
Proton NMR resonances of the endogenous metabolites creatine and phosphocreatine ((P)Cr), taurine (Tau), and carnosine (Cs, β-alanyl- L-histidine) were studied with regard to residual dipolar couplings and molecular mobility. We present an analysis of the direct 1H- 1H interaction that provides information on motional reorientation of subgroups in these molecules in vivo. For this purpose, localized 1H NMR experiments were performed on m. gastrocnemius of healthy volunteers using a 1.5-T clinical whole-body MR scanner. We evaluated the observable dipolar coupling strength SD0 ( S = order parameter) of the (P)Cr-methyl triplet and the Tau-methylene doublet by means of the apparent line splitting. These were compared to the dipolar coupling strength of the (P)Cr-methylene doublet. In contrast to the aliphatic protons of (P)Cr and Tau, the aromatic H2 ( δ = 8 ppm) and H4 ( δ = 7 ppm) protons of the imidazole ring of Cs exhibit second-order spectra at 1.5 T. This effect is the consequence of incomplete transition from Zeeman to Paschen-Back regime and allows a determination of SD0 from H2 and H4 of Cs as an alternative to evaluating the multiplet splitting which can be measured directly in high-resolution 1H NMR spectra. Experimental data showed striking differences in the mobility of the metabolites when the dipolar coupling constant D0 (calculated with the internuclear distance known from molecular geometry in the case of complete absence of molecular dynamics and motion) is used for comparison. The aliphatic signals involve very small order parameters S ≈ (1.4 - 3) × 10 -4 indicating rapid reorientation of the corresponding subgroups in these metabolites. In contrast, analysis of the Cs resonances yielded S ≈ (113 - 137) × 10 -4. Thus, the immobilization of the Cs imidazole ring owing to an anisotropic cellular substructure in human m. gastrocnemius is much more effective than for (P)Cr and Tau subgroups. Furthermore, 1H NMR experiments on aqueous model
New Quasar Studies Keep Fundamental Physical Constant Constant
NASA Astrophysics Data System (ADS)
2004-03-01
Very Large Telescope sets stringent limit on possible variation of the fine-structure constant over cosmological time Summary Detecting or constraining the possible time variations of fundamental physical constants is an important step toward a complete understanding of basic physics and hence the world in which we live. A step in which astrophysics proves most useful. Previous astronomical measurements of the fine structure constant - the dimensionless number that determines the strength of interactions between charged particles and electromagnetic fields - suggested that this particular constant is increasing very slightly with time. If confirmed, this would have very profound implications for our understanding of fundamental physics. New studies, conducted using the UVES spectrograph on Kueyen, one of the 8.2-m telescopes of ESO's Very Large Telescope array at Paranal (Chile), secured new data with unprecedented quality. These data, combined with a very careful analysis, have provided the strongest astronomical constraints to date on the possible variation of the fine structure constant. They show that, contrary to previous claims, no evidence exist for assuming a time variation of this fundamental constant. PR Photo 07/04: Relative Changes with Redshift of the Fine Structure Constant (VLT/UVES) A fine constant To explain the Universe and to represent it mathematically, scientists rely on so-called fundamental constants or fixed numbers. The fundamental laws of physics, as we presently understand them, depend on about 25 such constants. Well-known examples are the gravitational constant, which defines the strength of the force acting between two bodies, such as the Earth and the Moon, and the speed of light. One of these constants is the so-called "fine structure constant", alpha = 1/137.03599958, a combination of electrical charge of the electron, the Planck constant and the speed of light. The fine structure constant describes how electromagnetic forces hold
Frampton, Christopher S; Zhang, Tao; Scalabrino, Gaia A; Frankish, Neil; Sheridan, Helen
2012-08-01
The title molecular salt, C(8)H(12)N(+)·C(26)H(21)O(3)(-), contains a dimeric indane pharmacophore that demonstrates potent anti-inflammatory activity. The indane group of the anion exhibits some disorder about the α-C atom, which appears common to many structures containing this group. A model to account for the slight disorder was attempted, but this was deemed unsuccessful because applying bond-length constraints to all the bonds about the α-C atom led to instability in the refinement. The absolute configuration was determined crystallographically as S,S,S by anomalous dispersion methods with reference to both the Flack parameter and Bayesian statistics on Bijvoet differences. The configuration was also determined by an a priori knowledge of the absolute configuration of the (1S)-1-phenylethanaminium counter-ion. The molecules pack in the crystal structure to form an infinite two-dimensional hydrogen-bond network in the (100) plane of the unit cell. PMID:22850861
Quantum coherence, wormholes, and the cosmological constant
Unruh, W.G. )
1989-08-15
Coleman has argued that if wormhole solutions to the Euclidean action coupled to matter dominate the Euclidean path integral for quantum gravity, they do not lead to a loss of quantum coherence for wave functions in our Universe. Furthermore, they also lead to the prediction that the ultimate'' cosmological constant is zero. I analyze the assumptions that go into this result and argue that the presence of wormhole solutions does lead to a loss of quantum coherence and, furthermore, completely destroys the Euclidean quantum theory by producing a highly nonlocal effective Euclidean action which is violently unbounded from below.
Axion decay constants away from the lamppost
NASA Astrophysics Data System (ADS)
Conlon, Joseph P.; Krippendorf, Sven
2016-04-01
It is unknown whether a bound on axion field ranges exists within quantum gravity. We study axion field ranges using extended supersymmetry, in particular allowing an analysis within strongly coupled regions of moduli space. We apply this strategy to Calabi-Yau compactifications with one and two Kähler moduli. We relate the maximally allowable decay constant to geometric properties of the underlying Calabi-Yau geometry. In all examples we find a maximal field range close to the reduced Planck mass (with the largest field range being 3.25 M P ). On this perspective, field ranges relate to the intersection and instanton numbers of the underlying Calabi-Yau geometry.
Scalar field collapse with negative cosmological constant
NASA Astrophysics Data System (ADS)
Baier, R.; Nishimura, H.; Stricker, S. A.
2015-07-01
The formation of black holes or naked singularities is studied in a model in which a homogeneous time-dependent scalar field with an exponential potential couples to four-dimensional gravity with negative cosmological constant. An analytic solution is derived and its consequences are discussed. The model depends only on one free parameter, which determines the equation of state and decides the fate of the spacetime. Without fine tuning the value of this parameter the collapse ends in a generic formation of a black hole or a naked singularity. The latter case violates the cosmic censorship conjecture.
Effective coupling for open billiards
NASA Astrophysics Data System (ADS)
Pichugin, Konstantin; Schanz, Holger; Šeba, Petr
2001-11-01
We derive an explicit expression for the coupling constants of individual eigenstates of a closed billiard that is opened by attaching a waveguide. The Wigner time delay and the resonance positions resulting from the coupling constants are compared to an exact numerical calculation. Deviations can be attributed to evanescent modes in the waveguide and to the finite number of eigenstates taken into account. The influence of the shape of the billiard and of the boundary conditions at the mouth of the waveguide are also discussed. Finally we show that the mean value of the dimensionless coupling constants tends to the critical value when the eigenstates of the billiard follow random-matrix theory.
Constant Communities in Complex Networks
NASA Astrophysics Data System (ADS)
Chakraborty, Tanmoy; Srinivasan, Sriram; Ganguly, Niloy; Bhowmick, Sanjukta; Mukherjee, Animesh
2013-05-01
Identifying community structure is a fundamental problem in network analysis. Most community detection algorithms are based on optimizing a combinatorial parameter, for example modularity. This optimization is generally NP-hard, thus merely changing the vertex order can alter their assignments to the community. However, there has been less study on how vertex ordering influences the results of the community detection algorithms. Here we identify and study the properties of invariant groups of vertices (constant communities) whose assignment to communities are, quite remarkably, not affected by vertex ordering. The percentage of constant communities can vary across different applications and based on empirical results we propose metrics to evaluate these communities. Using constant communities as a pre-processing step, one can significantly reduce the variation of the results. Finally, we present a case study on phoneme network and illustrate that constant communities, quite strikingly, form the core functional units of the larger communities.
Evaluation of atomic constants for optical radiation, volume 1
NASA Technical Reports Server (NTRS)
Kylstra, C. D.; Schneider, R. J.
1974-01-01
Atomic constants for optical radiation are discussed which include transition probabilities, line strengths, and oscillator strengths for both dipole and quadrupole transitions, as well as the associated matrix elements needed for line broadening calculations. Atomic constants were computed for a wide selection of elements and lines. An existing computer program was used, with modifications to include, in an approximate manner, the effect of equivalent electrons, and to enable reordering and restructuring of the output for publication. This program is suitable for fast, low cost computation of the optical constants, using the Coulomb approximation formalism for LS coupling.
Ki Deok Park; Guo, K.; Adebodun, F.; Chiu, M.L.; Sligar, S.G.; Oldfield, E. )
1991-03-05
The authors have obtained the oxygen-17 nuclear magnetic resonance (NMR) spectra of a variety of C{sup 17}O-labeled heme proteins, including sperm whale (Physeter catodon) myoglobin, two synthetic sperm whale myoglobin mutants (His E7 {yields} Val E7; His E7 {yields} Phe E7), adult human hemoglobin, rabbit (Oryctolagus cuniculus) hemoglobin, horseradish (Cochlearia armoracia) peroxidase isoenzymes A and C, and Caldariomyces fumago chloroperoxidase, in some cases as a function of pH, and have determined their isotropic {sup 17}O NMR chemical shifts, {delta}{sub i}, and spin-lattice relaxation times, T{sub 1}. They have also obtained similar results on a picket fence prophyrin. The results show an excellent correlation between the infrared C-O vibrational frequencies, {nu}(C-O), and {delta}{sub i}, between {nu}(C-O) and the {sup 17}O nuclear quadrupole coupling constant, and as expected between e{sup 2}qQ/h and {delta}{sub i}. The results suggest the IR and NMR measurements reflect the same interaction, which is thought to be primarily the degree of {pi}-back-bonding from Fe d to CO {pi}* orbitals, as outlined previously.
Methodology for extracting local constants from petroleum cracking flows
Chang, Shen-Lin; Lottes, Steven A.; Zhou, Chenn Q.
2000-01-01
A methodology provides for the extraction of local chemical kinetic model constants for use in a reacting flow computational fluid dynamics (CFD) computer code with chemical kinetic computations to optimize the operating conditions or design of the system, including retrofit design improvements to existing systems. The coupled CFD and kinetic computer code are used in combination with data obtained from a matrix of experimental tests to extract the kinetic constants. Local fluid dynamic effects are implicitly included in the extracted local kinetic constants for each particular application system to which the methodology is applied. The extracted local kinetic model constants work well over a fairly broad range of operating conditions for specific and complex reaction sets in specific and complex reactor systems. While disclosed in terms of use in a Fluid Catalytic Cracking (FCC) riser, the inventive methodology has application in virtually any reaction set to extract constants for any particular application and reaction set formulation. The methodology includes the step of: (1) selecting the test data sets for various conditions; (2) establishing the general trend of the parametric effect on the measured product yields; (3) calculating product yields for the selected test conditions using coupled computational fluid dynamics and chemical kinetics; (4) adjusting the local kinetic constants to match calculated product yields with experimental data; and (5) validating the determined set of local kinetic constants by comparing the calculated results with experimental data from additional test runs at different operating conditions.
Strong decay constants of heavy tensor mesons in light cone QCD sum rules
NASA Astrophysics Data System (ADS)
Alhendi, H. A.; Aliev, T. M.; Savcı, M.
2016-04-01
Strong decay constants of the heavy tensor to heavy pseudoscalar (vector) and light pseudoscalar mesons are estimated within the light cone QCD sum rules. It is observed that the values of these coupling constants show a significant dependence on the choice of the Lorentz structure. Additionally, the decay widths of these mesons are calculated and discussed within the light of experimental data. A comparison of our results on these coupling constants with the predictions from the 3-point sum rules is performed.
Effective cosmological constant induced by stochastic fluctuations of Newton's constant
NASA Astrophysics Data System (ADS)
de Cesare, Marco; Lizzi, Fedele; Sakellariadou, Mairi
2016-09-01
We consider implications of the microscopic dynamics of spacetime for the evolution of cosmological models. We argue that quantum geometry effects may lead to stochastic fluctuations of the gravitational constant, which is thus considered as a macroscopic effective dynamical quantity. Consistency with Riemannian geometry entails the presence of a time-dependent dark energy term in the modified field equations, which can be expressed in terms of the dynamical gravitational constant. We suggest that the late-time accelerated expansion of the Universe may be ascribed to quantum fluctuations in the geometry of spacetime rather than the vacuum energy from the matter sector.
Optical constants of solid methane
NASA Technical Reports Server (NTRS)
Khare, Bishun N.; Thompson, W. R.; Sagan, C.; Arakawa, E. T.; Bruel, C.; Judish, J. P.; Khanna, R. K.; Pollack, J. B.
1989-01-01
Methane is the most abundant simple organic molecule in the outer solar system bodies. In addition to being a gaseous constituent of the atmospheres of the Jovian planets and Titan, it is present in the solid form as a constituent of icy surfaces such as those of Triton and Pluto, and as cloud condensate in the atmospheres of Titan, Uranus, and Neptune. It is expected in the liquid form as a constituent of the ocean of Titan. Cometary ices also contain solid methane. The optical constants for both solid and liquid phases of CH4 for a wide temperature range are needed for radiative transfer calculations, for studies of reflection from surfaces, and for modeling of emission in the far infrared and microwave regions. The astronomically important visual to near infrared measurements of solid methane optical constants are conspicuously absent from the literature. Preliminary results are presented of the optical constants of solid methane for the 0.4 to 2.6 micron region. K is reported for both the amorphous and the crystalline (annealed) states. Using the previously measured values of the real part of the refractive index, n, of liquid methane at 110 K n is computed for solid methane using the Lorentz-Lorentz relationship. Work is in progress to extend the measurements of optical constants n and k for liquid and solid to both shorter and longer wavelengths, eventually providing a complete optical constants database for condensed CH4.
How fundamental are fundamental constants?
NASA Astrophysics Data System (ADS)
Duff, M. J.
2015-01-01
I argue that the laws of physics should be independent of one's choice of units or measuring apparatus. This is the case if they are framed in terms of dimensionless numbers such as the fine structure constant, ?. For example, the standard model of particle physics has 19 such dimensionless parameters whose values all observers can agree on, irrespective of what clock, rulers or scales? they use to measure them. Dimensional constants, on the other hand, such as ?, c, G, e and k ?, are merely human constructs whose number and values differ from one choice of units to the next. In this sense, only dimensionless constants are 'fundamental'. Similarly, the possible time variation of dimensionless fundamental 'constants' of nature is operationally well defined and a legitimate subject of physical enquiry. By contrast, the time variation of dimensional constants such as ? or ? on which a good many (in my opinion, confusing) papers have been written, is a unit-dependent phenomenon on which different observers might disagree depending on their apparatus. All these confusions disappear if one asks only unit-independent questions. We provide a selection of opposing opinions in the literature and respond accordingly.
Optical constants of solid methane
NASA Technical Reports Server (NTRS)
Khare, Bishun N.; Thompson, W. R.; Sagan, C.; Arakawa, E. T.; Bruel, C.; Judish, J. P.; Khanna, R. K.; Pollack, J. B.
1990-01-01
Methane is the most abundant simple organic molecule in the outer solar system bodies. In addition to being a gaseous constituent of the atmospheres of the Jovian planets and Titan, it is present in the solid form as a constituent of icy surfaces such as those of Triton and Pluto, and as cloud condensate in the atmospheres of Titan, Uranus, and Neptune. It is expected in the liquid form as a constituent of the ocean of Titan. Cometary ices also contain solid methane. The optical constants for both solid and liquid phases of CH4 for a wide temperature range are needed for radiative transfer calculations, for studies of reflection from surfaces, and for modeling of emission in the far infrared and microwave regions. The astronomically important visual to near infrared measurements of solid methane optical constants are conspicuously absent from the literature. Preliminary results are presented on the optical constants of solid methane for the 0.4 to 2.6 micrometer region. Deposition onto a substrate at 10 K produces glassy (semi-amorphous) material. Annealing this material at approximately 33 K for approximately 1 hour results in a crystalline material as seen by sharper, more structured bands and negligible background extinction due to scattering. The constant k is reported for both the amorphous and the crystalline (annealed) states. Typical values (at absorption maxima) are in the .001 to .0001 range. Below lambda = 1.1 micrometers the bands are too weak to be detected by transmission through the films less than or equal to 215 micrometers in thickness, employed in the studies to date. Using previously measured values of the real part of the refractive index, n, of liquid methane at 110 K, n is computed for solid methane using the Lorentz-Lorenz relationship. Work is in progress to extend the measurements of optical constants n and k for liquid and solid to both shorter and longer wavelengths, eventually providing a complete optical constants database for
Cosmologies with variable gravitational constant
NASA Astrophysics Data System (ADS)
Narlikar, J. V.
1983-03-01
In 1937 Dirac presented an argument, based on the socalled large dimensionless numbers, which led him to the conclusion that the Newtonian gravitational constant G changes with epoch. Towards the end of the last century Ernst Mach had given plausible arguments to link the property of inertia of matter to the large scale structure of the universe. Mach's principle also leads to cosmological models with a variable gravitational constant. Three cosmologies which predict a variable G are discussed in this paper both from theoretical and observational points of view.
Measurement of. cap alpha. /sub s/. [Strong fine structure constant
Clavelli, L.
1983-01-01
We point out that a number of QCD tests, relatively free of obvious nonperturbative corrections and other theoretical problems, are now available in e/sup +/e/sup -/ annihilation. By focusing on these tests, one can see the beginning of a confirmation of the running of the strong-coupling constant predicted by the renormalization group.
Constant-amplitude RC oscillator
NASA Technical Reports Server (NTRS)
Kerwin, W. J.; Westbrook, R. M.
1970-01-01
Sinusoidal oscillator has a frequency determined by resistance-capacitance /RC/ values of two charge control devices and a constant-amplitude voltage independent of frequency and RC values. RC elements provide either voltage-control, resistance-control, or capacitance-control of the frequency.
Running cosmological constant with observational tests
NASA Astrophysics Data System (ADS)
Geng, Chao-Qiang; Lee, Chung-Chi; Zhang, Kaituo
2016-09-01
We investigate the running cosmological constant model with dark energy linearly proportional to the Hubble parameter, Λ = σH +Λ0, in which the ΛCDM limit is recovered by taking σ = 0. We derive the linear perturbation equations of gravity under the Friedmann-Lemaïtre-Robertson-Walker cosmology, and show the power spectra of the CMB temperature and matter density distribution. By using the Markov chain Monte Carlo method, we fit the model to the current observational data and find that σH0 /Λ0 ≲ 2.63 ×10-2 and 6.74 ×10-2 for Λ (t) coupled to matter and radiation-matter, respectively, along with constraints on other cosmological parameters.
The 1% concordance Hubble constant
Bennett, C. L.; Larson, D.; Weiland, J. L.; Hinshaw, G.
2014-10-20
The determination of the Hubble constant has been a central goal in observational astrophysics for nearly a hundred years. Extraordinary progress has occurred in recent years on two fronts: the cosmic distance ladder measurements at low redshift and cosmic microwave background (CMB) measurements at high redshift. The CMB is used to predict the current expansion rate through a best-fit cosmological model. Complementary progress has been made with baryon acoustic oscillation (BAO) measurements at relatively low redshifts. While BAO data do not independently determine a Hubble constant, they are important for constraints on possible solutions and checks on cosmic consistency. A precise determination of the Hubble constant is of great value, but it is more important to compare the high and low redshift measurements to test our cosmological model. Significant tension would suggest either uncertainties not accounted for in the experimental estimates or the discovery of new physics beyond the standard model of cosmology. In this paper we examine in detail the tension between the CMB, BAO, and cosmic distance ladder data sets. We find that these measurements are consistent within reasonable statistical expectations and we combine them to determine a best-fit Hubble constant of 69.6 ± 0.7 km s{sup –1} Mpc{sup –1}. This value is based upon WMAP9+SPT+ACT+6dFGS+BOSS/DR11+H {sub 0}/Riess; we explore alternate data combinations in the text. The combined data constrain the Hubble constant to 1%, with no compelling evidence for new physics.
Optical constants of solid methane
Khare, B.N.; Thompson, W.R.; Sagan, C. . Lab. for Planetary Studies); Arakawa, E.T.; Bruel, C.; Judish, J.P. ); Khanna, R.K. . Dept. of Chemistry and Biochemistry); Pollack, J.B. . Ames Research Center)
1989-01-01
Methane is the most abundant simple organic molecule in the outer solar system bodies. In addition to being a gaseous constituent of the atmospheres of the Jovian planets and Titan, it is present in the solid form as a constituent of icy surfaces such as those of Triton and Pluto, and as cloud condensate in the atmospheres of Titan, Uranus, and Neptune. It is expected in the liquid form as a constituent of the ocean of Titan. Cometary ices also contain solid methane. The optical constants for both solid and liquid phases of CH{sub 4} for a wide temperature range are needed for radiative transfer calculations, for studies of reflection from surfaces, and for modeling of emission in the far infrared and microwave regions. The astronomically important visual to near infrared measurements of solid methane optical constants are conspicuously absent from the literature. We present preliminary results of the optical constants of solid methane for the 0.4 {mu}m to 2.6 {mu}m region. We report k for both the amorphous and the crystalline (annealed) states. Using our previously measured values of the real part of the refractive index, n, of liquid methane at 110{degree}K (Bull. Am. Phys. Soc.31, 700 (1986)) we compute n for solid methane using the Lorentz-Lorentz relationship. Work is in progress to extend the measurements of optical constants n and k for liquid and solid to both shorter and longer wavelengths, eventually providing a complete optical constants database for condensed CH{sub 4}. 33 refs., 6 figs., 2 tabs.
New Quasar Studies Keep Fundamental Physical Constant Constant
NASA Astrophysics Data System (ADS)
2004-03-01
Very Large Telescope sets stringent limit on possible variation of the fine-structure constant over cosmological time Summary Detecting or constraining the possible time variations of fundamental physical constants is an important step toward a complete understanding of basic physics and hence the world in which we live. A step in which astrophysics proves most useful. Previous astronomical measurements of the fine structure constant - the dimensionless number that determines the strength of interactions between charged particles and electromagnetic fields - suggested that this particular constant is increasing very slightly with time. If confirmed, this would have very profound implications for our understanding of fundamental physics. New studies, conducted using the UVES spectrograph on Kueyen, one of the 8.2-m telescopes of ESO's Very Large Telescope array at Paranal (Chile), secured new data with unprecedented quality. These data, combined with a very careful analysis, have provided the strongest astronomical constraints to date on the possible variation of the fine structure constant. They show that, contrary to previous claims, no evidence exist for assuming a time variation of this fundamental constant. PR Photo 07/04: Relative Changes with Redshift of the Fine Structure Constant (VLT/UVES) A fine constant To explain the Universe and to represent it mathematically, scientists rely on so-called fundamental constants or fixed numbers. The fundamental laws of physics, as we presently understand them, depend on about 25 such constants. Well-known examples are the gravitational constant, which defines the strength of the force acting between two bodies, such as the Earth and the Moon, and the speed of light. One of these constants is the so-called "fine structure constant", alpha = 1/137.03599958, a combination of electrical charge of the electron, the Planck constant and the speed of light. The fine structure constant describes how electromagnetic forces hold
Quaternions as astrometric plate constants
NASA Technical Reports Server (NTRS)
Jefferys, William H.
1987-01-01
A new method for solving problems in relative astrometry is proposed. In it, the relationship between the measured quantities and the components of the position vector of a star is modeled using quaternions, in effect replacing the plate constants of a standard four-plate-constant solution with the four components of a quaternion. The method allows a direct solution for the position vectors of the stars, and hence for the equatorial coordinates. Distortions, magnitude, and color effects are readily incorporated into the formalism, and the method is directly applicable to overlapping-plate problems. The advantages of the method include the simplicity of the resulting equations, their freedom from singularities, and the fact that trigonometric functions and tangential point transformations are not needed to model the plate material. A global solution over the entire sky is possible.
Confinement from constant field condensates
NASA Astrophysics Data System (ADS)
Gaete, Patricio; Guendelman, Eduardo; Spallucci, Euro
2007-01-01
For (2 + 1)- and (3 + 1)-dimensional reformulated SU (2) Yang-Mills theory, we compute the interaction potential within the framework of the gauge-invariant but path-dependent variables formalism. This reformulation is due to the presence of a constant gauge field condensate. Our results show that the interaction energy contains a linear term leading to the confinement of static probe charges. This result is equivalent to that of the massive Schwinger model.
Roche, Julien; Ying, Jinfa; Shen, Yang; Torchia, Dennis A; Bax, Ad
2016-07-01
A new and convenient method, named ARTSY-J, is introduced that permits extraction of the (3)JHNHα couplings in proteins from the relative intensities in a pair of (15)N-(1)H TROSY-HSQC spectra. The pulse scheme includes (3)JHNHα dephasing of the narrower TROSY (1)H(N)-{(15)N} doublet component during a delay, integrated into the regular two-dimensional TROSY-HSQC pulse scheme, and compares the obtained intensity with a reference spectrum where (3)JHNHα dephasing is suppressed. The effect of passive (1)H(α) spin flips downscales the apparent (3)JHNHα coupling by a uniform factor that depends approximately linearly on both the duration of the (3)JHNHα dephasing delay and the (1)H-(1)H cross relaxation rate. Using such a correction factor, which accounts for the effects of both inhomogeneity of the radiofrequency field and (1)H(α) spin flips, agreement between prior and newly measured values for the small model protein GB3 is better than 0.3Hz. Measurement for the HIV-1 protease homodimer (22kDa) yields (3)JHNHα values that agree to better than 0.7Hz with predictions made on the basis of a previously parameterized Karplus equation. Although for Gly residues the two individual (3)JHNHα couplings cannot be extracted from a single set of ARTSY-J spectra, the measurement provides valuable ϕ angle information. PMID:27179455
NASA Astrophysics Data System (ADS)
Roche, Julien; Ying, Jinfa; Shen, Yang; Torchia, Dennis A.; Bax, Ad
2016-07-01
A new and convenient method, named ARTSY-J, is introduced that permits extraction of the 3JHNHα couplings in proteins from the relative intensities in a pair of 15N-1H TROSY-HSQC spectra. The pulse scheme includes 3JHNHα dephasing of the narrower TROSY 1HN-{15N} doublet component during a delay, integrated into the regular two-dimensional TROSY-HSQC pulse scheme, and compares the obtained intensity with a reference spectrum where 3JHNHα dephasing is suppressed. The effect of passive 1Hα spin flips downscales the apparent 3JHNHα coupling by a uniform factor that depends approximately linearly on both the duration of the 3JHNHα dephasing delay and the 1H-1H cross relaxation rate. Using such a correction factor, which accounts for the effects of both inhomogeneity of the radiofrequency field and 1Hα spin flips, agreement between prior and newly measured values for the small model protein GB3 is better than 0.3 Hz. Measurement for the HIV-1 protease homodimer (22 kDa) yields 3JHNHα values that agree to better than 0.7 Hz with predictions made on the basis of a previously parameterized Karplus equation. Although for Gly residues the two individual 3JHNHα couplings cannot be extracted from a single set of ARTSY-J spectra, the measurement provides valuable ϕ angle information.
Henry's law constants of polyols
NASA Astrophysics Data System (ADS)
Compernolle, S.; Müller, J.-F.
2014-05-01
Henry's law constants (HLC) are derived for several polyols bearing between 2 and 6 hydroxyl groups, based on literature data for water activity, vapour pressure and/or solubility. Depending on the case, infinite dilution activity coefficients (IDACs), solid state pressures or activity coefficient ratios are obtained as intermediary results. For most compounds, these are the first values reported, while others compare favourably with literature data in most cases. Using these values and those from a previous work (Compernolle and Müller, 2014), an assessment is made on the partitioning of polyols, diacids and hydroxy acids to droplet and aqueous aerosol.
Markov constant and quantum instabilities
NASA Astrophysics Data System (ADS)
Pelantová, Edita; Starosta, Štěpán; Znojil, Miloslav
2016-04-01
For a qualitative analysis of spectra of certain two-dimensional rectangular-well quantum systems several rigorous methods of number theory are shown productive and useful. These methods (and, in particular, a generalization of the concept of Markov constant known in Diophantine approximation theory) are shown to provide a new mathematical insight in the phenomenologically relevant occurrence of anomalies in the spectra. Our results may inspire methodical innovations ranging from the description of the stability properties of metamaterials and of certain hiddenly unitary quantum evolution models up to the clarification of the mechanisms of occurrence of ghosts in quantum cosmology.
NASA Astrophysics Data System (ADS)
Faller, Alan J.
2001-05-01
It has been found that the generation of swirl by a continuous rotary oscillation of a right-circular cylinder partially filled with water can leave a vortex with a radially constant tangential velocity, V, i.e. [partial partial differential]V/[partial partial differential]r = 0, excepting a small central core and the sidewall boundary layer. This vortex maintains [partial partial differential]V/[partial partial differential]r = 0 during viscous decay by the turbulent bottom boundary layer, a fact that suggests that [partial partial differential]V/[partial partial differential]r = 0 is a stable condition for a decaying vortex.
Assessing uncertainty in physical constants
NASA Astrophysics Data System (ADS)
Henrion, Max; Fischhoff, Baruch
1986-09-01
Assessing the uncertainty due to possible systematic errors in a physical measurement unavoidably involves an element of subjective judgment. Examination of historical measurements and recommended values for the fundamental physical constants shows that the reported uncertainties have a consistent bias towards underestimating the actual errors. These findings are comparable to findings of persistent overconfidence in psychological research on the assessment of subjective probability distributions. Awareness of these biases could help in interpreting the precision of measurements, as well as provide a basis for improving the assessment of uncertainty in measurements.
BF gravity with Immirzi parameter and cosmological constant
NASA Astrophysics Data System (ADS)
Montesinos, Merced; Velázquez, Mercedes
2010-02-01
The action principle of the BF type introduced by Capovilla, Montesinos, Prieto, and Rojas (CMPR) which describes general relativity with Immirzi parameter is modified in order to allow the inclusion of the cosmological constant. The resulting action principle is on the same footing as the original Plebanski action in the sense that the equations of motion coming from the new action principle are equivalent to the Holst action principle plus a cosmological constant without the need of imposing additional restrictions on the fields. We consider this result a relevant step towards the coupling of matter fields to gravity in the framework of the CMPR action principle.
Stability constant estimator user`s guide
Hay, B.P.; Castleton, K.J.; Rustad, J.R.
1996-12-01
The purpose of the Stability Constant Estimator (SCE) program is to estimate aqueous stability constants for 1:1 complexes of metal ions with ligands by using trends in existing stability constant data. Such estimates are useful to fill gaps in existing thermodynamic databases and to corroborate the accuracy of reported stability constant values.
The spectroscopic constants and anharmonic force field of AgSH: An ab initio study.
Zhao, Yanliang; Wang, Meishan; Yang, Chuanlu; Ma, Xiaoguang; Zhu, Ziliang
2016-07-01
The equilibrium structure, spectroscopy constants, and anharmonic force field of silver hydrosulfide (AgSH) have been calculated at B3P86, B3PW91 and MP2 methods employing two basis sets, TZP and QZP, respectively. The calculated geometries, ground state rotational constants, harmonic vibrational wave numbers, and quartic and sextic centrifugal distortion constants are compared with the available experimental and theoretical data. The equilibrium rotational constants, fundamental frequencies, anharmonic constants, and vibration-rotation interaction constants, Coriolis coupling constants, cubic and quartic force constants are predicted. The calculated results show that the MP2/TZP results are in good agreement with experiment observation and are also an advisable choice to study the anharmonic force field of AgSH. PMID:27085293
The spectroscopic constants and anharmonic force field of AgSH: An ab initio study
NASA Astrophysics Data System (ADS)
Zhao, Yanliang; Wang, Meishan; Yang, Chuanlu; Ma, Xiaoguang; Zhu, Ziliang
2016-07-01
The equilibrium structure, spectroscopy constants, and anharmonic force field of silver hydrosulfide (AgSH) have been calculated at B3P86, B3PW91 and MP2 methods employing two basis sets, TZP and QZP, respectively. The calculated geometries, ground state rotational constants, harmonic vibrational wave numbers, and quartic and sextic centrifugal distortion constants are compared with the available experimental and theoretical data. The equilibrium rotational constants, fundamental frequencies, anharmonic constants, and vibration-rotation interaction constants, Coriolis coupling constants, cubic and quartic force constants are predicted. The calculated results show that the MP2/TZP results are in good agreement with experiment observation and are also an advisable choice to study the anharmonic force field of AgSH.
Henry's law constants of polyols
NASA Astrophysics Data System (ADS)
Compernolle, S.; Müller, J.-F.
2014-12-01
Henry's law constants (HLC) are derived for several polyols bearing between 2 and 6 hydroxyl groups, based on literature data for water activity, vapour pressure and/or solubility. While deriving HLC and depending on the case, also infinite dilution activity coefficients (IDACs), solid state vapour pressures or activity coefficient ratios are obtained as intermediate results. An error analysis on the intermediate quantities and the obtained HLC is included. For most compounds, these are the first values reported, while others compare favourably with literature data in most cases. Using these values and those from a previous work (Compernolle and Müller, 2014), an assessment is made on the partitioning of polyols, diacids and hydroxy acids to droplet and aqueous aerosol.
Philicities, Fugalities, and Equilibrium Constants.
Mayr, Herbert; Ofial, Armin R
2016-05-17
The mechanistic model of Organic Chemistry is based on relationships between rate and equilibrium constants. Thus, strong bases are generally considered to be good nucleophiles and poor nucleofuges. Exceptions to this rule have long been known, and the ability of iodide ions to catalyze nucleophilic substitutions, because they are good nucleophiles as well as good nucleofuges, is just a prominent example for exceptions from the general rule. In a reaction series, the Leffler-Hammond parameter α = δΔG(⧧)/δΔG° describes the fraction of the change in the Gibbs energy of reaction, which is reflected in the change of the Gibbs energy of activation. It has long been considered as a measure for the position of the transition state; thus, an α value close to 0 was associated with an early transition state, while an α value close to 1 was considered to be indicative of a late transition state. Bordwell's observation in 1969 that substituent variation in phenylnitromethanes has a larger effect on the rates of deprotonation than on the corresponding equilibrium constants (nitroalkane anomaly) triggered the breakdown of this interpretation. In the past, most systematic investigations of the relationships between rates and equilibria of organic reactions have dealt with proton transfer reactions, because only for few other reaction series complementary kinetic and thermodynamic data have been available. In this Account we report on a more general investigation of the relationships between Lewis basicities, nucleophilicities, and nucleofugalities as well as between Lewis acidities, electrophilicities, and electrofugalities. Definitions of these terms are summarized, and it is suggested to replace the hybrid terms "kinetic basicity" and "kinetic acidity" by "protophilicity" and "protofugality", respectively; in this way, the terms "acidity" and "basicity" are exclusively assigned to thermodynamic properties, while "philicity" and "fugality" refer to kinetics
Constant magnification optical tracking system
NASA Technical Reports Server (NTRS)
Frazer, R. E. (Inventor)
1982-01-01
A constant magnification optical tracking system for continuously tracking of a moving object is described. In the tracking system, a traveling objective lens maintains a fixed relationship with an object to be optically tracked. The objective lens was chosen to provide a collimated light beam oriented in the direction of travel of the moving object. A reflective surface is attached to the traveling objective lens for reflecting an image of the moving object. The object to be tracked is a free-falling object which is located at the focal point of the objective lens for at least a portion of its free-fall path. A motor and control means is provided for mantaining the traveling objective lens in a fixed relationship relative to the free-falling object, thereby keeping the free-falling object at the focal point and centered on the axis of the traveling objective lens throughout its entire free-fall path.
Fundamental Constants as Monitors of Particle Physics and Dark Energy
NASA Astrophysics Data System (ADS)
Thompson, Rodger
2016-03-01
This contribution considers the constraints on particle physics and dark energy parameter space imposed by the astronomical observational constraints on the variation of the proton to electron mass ratio μ and the fine structure constant α. These constraints impose limits on the temporal variation of these parameters on a time scale greater than half the age of the universe, a time scale inaccessible by laboratory facilities such as the Large Hadron Collider. The limits on the variance of μ and α constrain combinations of the QCD Scale, the Higgs VEV and the Yukawa coupling on the particle physics side and a combination of the temporal variation of rolling scalar field and its coupling to the constants on the dark energy side.
Turbine blade having a constant thickness airfoil skin
Marra, John J
2012-10-23
A turbine blade is provided for a gas turbine comprising: a support structure comprising a base defining a root of the blade and a framework extending radially outwardly from the base, and an outer skin coupled to the support structure framework. The skin has a generally constant thickness along substantially the entire radial extent thereof. The framework and the skin define an airfoil of the blade.
Structure constants of β deformed super Yang-Mills
NASA Astrophysics Data System (ADS)
David, Justin R.; Sadhukhan, Abhishake
2013-10-01
We study the structure constants of the beta deformed theory perturbatively and at strong coupling. We show that the planar one loop corrections to the structure constants of single trace gauge invariant operators in the scalar sector is determined by the anomalous dimension Hamiltonian. This result implies that 3 point functions of the chiral primaries of the theory do not receive corrections at one loop. We then studythe structure constants at strong coupling using the Lunin-Maldacena geometry. We explicitly construct the supergravity mode dual to the chiral primary with three equal U(1) R-charges in the Lunin-Maldacena geometry. We show that the 3 point function of this supergravity mode with semi-classical states representing two other similar chiral primary states but with large U(1) charges to be independent of the beta deformation and identical to that found in the AdS 5 × S 5 geometry. This together with the one-loop result indicate that these structure constants are protected by a non-renormalization theorem. We also show that three point function of U(1) R-currents with classical massive strings is proportional to the R-charge carried by the string solution. This is in accordance with the prediction of the R-symmetry Ward identity.
Decay Constants of B and D Mesons from Non-pertubatively Improved Lattice QCD
K.C. Bowler; L. Del Debbio; J.M. Flynn; G.N, Lacagnina; V.I. Lesk; C.M. Maynard; D.G. Richards
2000-07-01
The decay constants of B and D mesons are computed in quenched lattice QCD at two different values of the coupling. The action and operators are ? (a) improved with non-perturbative coefficients where available. The results and systematic errors are discussed in detail. Results for vector decay constants, flavour symmetry breaking ratios of decay constants, the pseudoscalar-vector mass splitting and D meson masses are also presented.
Is There a Cosmological Constant?
NASA Technical Reports Server (NTRS)
Kochanek, Christopher; Oliversen, Ronald J. (Technical Monitor)
2002-01-01
The grant contributed to the publication of 18 refereed papers and 5 conference proceedings. The primary uses of the funding have been for page charges, travel for invited talks related to the grant research, and the support of a graduate student, Charles Keeton. The refereed papers address four of the primary goals of the proposal: (1) the statistics of radio lenses as a probe of the cosmological model (#1), (2) the role of spiral galaxies as lenses (#3), (3) the effects of dust on statistics of lenses (#7, #8), and (4) the role of groups and clusters as lenses (#2, #6, #10, #13, #15, #16). Four papers (#4, #5, #11, #12) address general issues of lens models, calibrations, and the relationship between lens galaxies and nearby galaxies. One considered cosmological effects in lensing X-ray sources (#9), and two addressed issues related to the overall power spectrum and theories of gravity (#17, #18). Our theoretical studies combined with the explosion in the number of lenses and the quality of the data obtained for them is greatly increasing our ability to characterize and understand the lens population. We can now firmly conclude both from our study of the statistics of radio lenses and our survey of extinctions in individual lenses that the statistics of optically selected quasars were significantly affected by extinction. However, the limits on the cosmological constant remain at lambda < 0.65 at a 2-sigma confidence level, which is in mild conflict with the results of the Type la supernova surveys. We continue to find that neither spiral galaxies nor groups and clusters contribute significantly to the production of gravitational lenses. The lack of group and cluster lenses is strong evidence for the role of baryonic cooling in increasing the efficiency of galaxies as lenses compared to groups and clusters of higher mass but lower central density. Unfortunately for the ultimate objective of the proposal, improved constraints on the cosmological constant, the next
Star polymers rupture induced by constant forces
NASA Astrophysics Data System (ADS)
García, N. A.; Febbo, M.; Vega, D. A.; Milchev, A.
2014-10-01
In this work, we study the breakage process of an unknotted three-arm star-shaped polymer when it is pulled from its free ends by a constant force. The star polymer configuration is described through an array of monomers coupled by anharmonic bonds, while the rupture process is tracked in three-dimensional space by means of Langevin Molecular Dynamics simulations. The interaction between monomers is described by a Morse potential, while a Weeks-Chandler-Anderson energetic contribution accounts for the excluded volume interaction. We explore the effect of the molecular architecture on the distributions of rupture times over a broad interval of pulling forces and star configurations. It was found that the rupture time distribution of the individual star arms is strongly affected by the star configuration imposed by the pulling forces and the length of the arms. We also observed that for large pulling forces the rupture time distributions resemble the dominant features observed for linear polymer chains. The model introduced here provides the basic ingredients to describe the effects of tensile forces on stress-induced degradation of branched macromolecules and polymer networks.
High voltage compliance constant current ballast
NASA Technical Reports Server (NTRS)
Rosenthal, L. A.
1976-01-01
A ballast circuit employing a constant current diode and a vacuum tube that can provide a constant current over a voltage range of 1000 volts. The simple circuit can prove useful in studying voltage breakdown characteristics.
ESR melting under constant voltage conditions
Schlienger, M.E.
1997-02-01
Typical industrial ESR melting practice includes operation at a constant current. This constant current operation is achieved through the use of a power supply whose output provides this constant current characteristic. Analysis of this melting mode indicates that the ESR process under conditions of constant current is inherently unstable. Analysis also indicates that ESR melting under the condition of a constant applied voltage yields a process which is inherently stable. This paper reviews the process stability arguments for both constant current and constant voltage operation. Explanations are given as to why there is a difference between the two modes of operation. Finally, constant voltage process considerations such as melt rate control, response to electrode anomalies and impact on solidification will be discussed.
Capacitive Cells for Dielectric Constant Measurement
ERIC Educational Resources Information Center
Aguilar, Horacio Munguía; Maldonado, Rigoberto Franco
2015-01-01
A simple capacitive cell for dielectric constant measurement in liquids is presented. As an illustrative application, the cell is used for measuring the degradation of overheated edible oil through the evaluation of their dielectric constant.
Quark mean field approach with derivative coupling for nuclear matter
Kawabata, M.; Akiyama, S.; Futami, Y.; Nakasone, T.; Yukino, T.
2008-05-15
We propose the quark mean field model including derivative coupling between quarks and scalar mesons in nuclear matter. This model concisely interprets an increasing size of the nucleon as well as a modification of coupling constant in the nuclear environment.
Module coupling and predictability
NASA Astrophysics Data System (ADS)
Knopf, B.; Held, H.
2003-04-01
Successive coupling of several nonlinear submodules seems to be the implicit master strategy of the current world-wide modelling endeavour. The process of coupling is investigated by using different methods of examining low order coupled atmosphere-ocean systems. As a first step, a coupled atmosphere-ocean system, based on the Lorenz84 atmosphere is considered, operated in a forced versus the truly coupled mode. In [1] it is shown that forcing cannot emulate the fully coupled system, yet quite the contrary, generates time series of intermittently high predictability ("locking"). Standard linear stability analysis is incapable to explain the locking phenomenon. While regions of linear asymptotic stability can be evaluated, it turns out that this criterion is too conservative and does not explain the standard locking situation, as the trajectory periodically leaves the region of stability during a locking phase. We therefore propose that the locking phenomenon needs to be analysed in the framework of non-linear dynamics. Preliminary analysis of the statistic of locking-periods displays a similarity to type III intermittency. Bifurcation diagrams obtained from the continuation software AUTO indicate a rich phase space structure which makes the interpretation of the locking phenomenon intricate. Systematic variation of coupling constants appears to be a promising task as the key effects could be followed into parameter regimes of more transparent phase space structure. begin{thebibliography}{0} bibitem{Wittenberg98}A. T. Wittenberg, J. L. Anderson. Dynamical implications of prescribing part of a coupled system: Results from a low order model. Nonlinear Processes in Geophysics, 5: 167-179, 1998.
Ginell, W.S.
1982-03-17
A coupling for connecting helix members in series, which consists of a pair of U-shaped elements, one of which is attached to each helix end with the U sections of the elements interlocked. The coupling is particularly beneficial for interconnecting helical Nitinol elements utilized in thermal actuators or engines. Each coupling half is attached to the associated helix at two points, thereby providing axial load while being easily removed from the helix, and reusable.
Ginell, William S.
1989-04-25
A coupling for connecting helix members in series, which consists of a pair of U-shaped elements, one of which is attached to each helix end with the "U" sections of the elements interlocked. The coupling is particularly beneficial for interconnecting helical Nitinol elements utilized in thermal actuators or engines. Each coupling half is attached to the associated helix at two points, thereby providing axial load while being easily removed from the helix, and reusable.
Fundamental Constants and Tests with Simple Atoms
NASA Astrophysics Data System (ADS)
Tan, Joseph
2015-05-01
Precise measurements with simple atoms provide stringent tests of physical laws, improving the accuracy of fundamental constants--a set of which will be selected to fully define the proposed New International System of Units. This talk focuses on the atomic constants (namely, the Rydberg constant, the fine-structure constant, and the proton charge radius), discussing the impact of the proton radius obtained from the Lamb-shift measurements in muonic hydrogen. Significant discrepancies persist despite years of careful examination: the slightly smaller proton radius obtained from muonic hydrogen requires the Rydberg constant and the fine-structure constant to have values that disagree significantly with the CODATA recommendations. After giving a general overview, I will discuss our effort to produce one-electron ions in Rydberg states, to enable a different test of theory and measurement of the Rydberg constant.
Spatial and temporal variations of fundamental constants
NASA Astrophysics Data System (ADS)
Levshakov, S. A.; Agafonova, I. I.; Molaro, P.; Reimers, D.
2010-11-01
Spatial and temporal variations in the electron-to-proton mass ratio, μ, and in the fine-structure constant, α, are not present in the Standard Model of particle physics but they arise quite naturally in grant unification theories, multidimensional theories and in general when a coupling of light scalar fields to baryonic matter is considered. The light scalar fields are usually attributed to a negative pressure substance permeating the entire visible Universe and known as dark energy. This substance is thought to be responsible for a cosmic acceleration at low redshifts, z < 1. A strong dependence of μ and α on the ambient matter density is predicted by chameleon-like scalar field models. Calculations of atomic and molecular spectra show that different transitions have different sensitivities to changes in fundamental constants. Thus, measuring the relative line positions, Δ V, between such transitions one can probe the hypothetical variability of physical constants. In particular, interstellar molecular clouds can be used to test the matter density dependence of μ, since gas density in these clouds is ~15 orders of magnitude lower than that in terrestrial environment. We use the best quality radio spectra of the inversion transition of NH3 (J,K)=(1,1) and rotational transitions of other molecules to estimate the radial velocity offsets, Δ V ≡ Vrot - Vinv. The obtained value of Δ V shows a statistically significant positive shift of 23±4stat±3sys m s-1 (1σ). Being interpreted in terms of the electron-to-proton mass ratio variation, this gives Δμ/μ = (22±4stat±3sys)×10-9. A strong constraint on variation of the quantity F = α2/μ in the Milky Way is found from comparison of the fine-structure transition J=1-0 in atomic carbon C i with the low-J rotational lines in carbon monoxide 13CO arising in the interstellar molecular clouds: |Δ F/F| < 3×10-7. This yields |Δ α/α| < 1.5×10-7 at z = 0. Since extragalactic absorbers have gas densities
Coupled adaptive complex networks
NASA Astrophysics Data System (ADS)
Shai, S.; Dobson, S.
2013-04-01
Adaptive networks, which combine topological evolution of the network with dynamics on the network, are ubiquitous across disciplines. Examples include technical distribution networks such as road networks and the internet, natural and biological networks, and social science networks. These networks often interact with or depend upon other networks, resulting in coupled adaptive networks. In this paper we study susceptible-infected-susceptible (SIS) epidemic dynamics on coupled adaptive networks, where susceptible nodes are able to avoid contact with infected nodes by rewiring their intranetwork connections. However, infected nodes can pass the disease through internetwork connections, which do not change with time: The dependencies between the coupled networks remain constant. We develop an analytical formalism for these systems and validate it using extensive numerical simulation. We find that stability is increased by increasing the number of internetwork links, in the sense that the range of parameters over which both endemic and healthy states coexist (both states are reachable depending on the initial conditions) becomes smaller. Finally, we find a new stable state that does not appear in the case of a single adaptive network but only in the case of weakly coupled networks, in which the infection is endemic in one network but neither becomes endemic nor dies out in the other. Instead, it persists only at the nodes that are coupled to nodes in the other network through internetwork links. We speculate on the implications of these findings.
Fundamental constants and cosmic vacuum: The micro and macro connection
NASA Astrophysics Data System (ADS)
Fritzsch, Harald; Solà, Joan
2015-06-01
The idea that the vacuum energy density ρΛ could be time-dependent is a most reasonable one in the expanding Universe; in fact, much more reasonable than just a rigid cosmological constant for the entire cosmic history. Being ρΛ = ρΛ(t) dynamical, it offers a possibility to tackle the cosmological constant problem in its various facets. Furthermore, for a long time (most prominently since Dirac’s first proposal on a time variable gravitational coupling) the possibility that the fundamental “constants” of Nature are slowly drifting with the cosmic expansion has been continuously investigated. In the last two decades, and specially in recent times, mounting experimental evidence attests that this could be the case. In this paper, we consider the possibility that these two groups of facts might be intimately connected, namely that the observed acceleration of the Universe and the possible time variation of the fundamental constants are two manifestations of the same underlying dynamics. We call it: the “micro and macro connection”, and on its basis we expect that the cosmological term in Einstein’s equations, Newton’s coupling and the masses of all the particles in the Universe, both the dark matter (DM) particles and the ordinary baryons and leptons, should all drift with the cosmic expansion. Here, we discuss specific cosmological models realizing such possibility in a way that preserves the principle of covariance of general relativity (GR).
Universal J-coupling prediction.
Lehtivarjo, Juuso; Niemitz, Matthias; Korhonen, Samuli-Petrus
2014-03-24
A data driven approach for small molecule J-coupling prediction is presented. The method is targeted for use as part of an automatic spectrum analysis, therefore emphasizing prediction coverage, maintainability, and speed in the design. The database search involves encoding the coupling path atom types into hash codes, which are used to retrieve the matching coupling constant entries from the database. The fast hash dictionary search is followed by a k Nearest Neighbors regression to resolve the substituent and conformational dependencies, parametrized with atomic charges, torsion angles, and steric bulk. PMID:24593659
Constant voltage electro-slag remelting control
Schlienger, Max E.
1996-01-01
A system for controlling electrode gap in an electro-slag remelt furnace has a constant regulated voltage and an eletrode which is fed into the slag pool at a constant rate. The impedance of the circuit through the slag pool is directly proportional to the gap distance. Because of the constant voltage, the system current changes are inversely proportional to changes in gap. This negative feedback causes the gap to remain stable.
Constant voltage electro-slag remelting control
Schlienger, M.E.
1996-10-22
A system for controlling electrode gap in an electro-slag remelt furnace has a constant regulated voltage and an electrode which is fed into the slag pool at a constant rate. The impedance of the circuit through the slag pool is directly proportional to the gap distance. Because of the constant voltage, the system current changes are inversely proportional to changes in gap. This negative feedback causes the gap to remain stable. 1 fig.
Cosmological Constant and Axions in String Theory
Svrcek, Peter; /Stanford U., Phys. Dept. /SLAC
2006-08-18
String theory axions appear to be promising candidates for explaining cosmological constant via quintessence. In this paper, we study conditions on the string compactifications under which axion quintessence can happen. For sufficiently large number of axions, cosmological constant can be accounted for as the potential energy of axions that have not yet relaxed to their minima. In compactifications that incorporate unified models of particle physics, the height of the axion potential can naturally fall close to the observed value of cosmological constant.
Dielectric constant microscopy for biological materials
NASA Astrophysics Data System (ADS)
Valavade, A. V.; Kothari, D. C.; Löbbe, C.
2013-02-01
This paper describes the work on the development of Dielectric Constant Microscopy for biological materials using double pass amplitude modulation method. The dielectric constant information can be obtained at nanometer scales using this technique. Electrostatic force microscopy images of biological materials are presented. The images obtained from the EFM technique mode clearly show inversion contrast and gives the spatial variation of tip-sample capacitance. The EFM images are further processed to obtain dielectric constant information at nanometer scales.
Semiclassical Calculation of Reaction Rate Constants for Homolytical Dissociations
NASA Technical Reports Server (NTRS)
Cardelino, Beatriz H.
2002-01-01
There is growing interest in extending organometallic chemical vapor deposition (OMCVD) to III-V materials that exhibit large thermal decomposition at their optimum growth temperature, such as indium nitride. The group III nitrides are candidate materials for light-emitting diodes and semiconductor lasers operating into the blue and ultraviolet regions. To overcome decomposition of the deposited compound, the reaction must be conducted at high pressures, which causes problems of uniformity. Microgravity may provide the venue for maintaining conditions of laminar flow under high pressure. Since the selection of optimized parameters becomes crucial when performing experiments in microgravity, efforts are presently geared to the development of computational OMCVD models that will couple the reactor fluid dynamics with its chemical kinetics. In the present study, we developed a method to calculate reaction rate constants for the homolytic dissociation of III-V compounds for modeling OMCVD. The method is validated by comparing calculations with experimental reaction rate constants.
Modification of the characteristic gravitational constants
NASA Astrophysics Data System (ADS)
Vujičić, V. A.
2006-08-01
In the educational and scientific literature the numerical values of gravitational constants are seen as only approximately correct. The numerical values are different in work by various researchers, as also are the formulae and definitions of constants employed. In this paper, on the basis of Newton’s laws and Kepler’s laws we prove that it is necessary to modify the characteristic gravitational constants and their definitions. The formula for the geocentric gravitational constant of the satellites Kosmos N and the Moon are calculated.
NASA Astrophysics Data System (ADS)
Bock, J. J.; Gundersen, J.; Lee, A. T.; Richards, P. L.; Wollack, E.
2009-03-01
This paper describes contributions to the CMBpol Technology Study Workshop concerning optical coupling structures. These are structures in or near the focal plane which convert the free space wave to a superconducting microstrip on a SI wafer, or to the waveguide input to a HEMT receiver. In addition to an introduction and conclusions by the editor, this paper includes independent contributions by Bock on 'Planar Antenna-Coupled Bolometers for CMB Polarimetry', by Gunderson and Wollack on 'Millimeter-Wave Platlet Feeds', and by Lee on 'Multi-band Dual-Polarization Lens-coupled Planar Antennas for Bolometric CMB polarimetry.'
Synchronization in chaotic oscillators by cyclic coupling
NASA Astrophysics Data System (ADS)
Olusola, O. I.; Njah, A. N.; Dana, S. K.
2013-07-01
We introduce a type of cyclic coupling to investigate synchronization of chaotic oscillators. We derive analytical solutions of the critical coupling for stable synchronization under the cyclic coupling for the Rössler system and the Lorenz oscillator as paradigmatic illustration. Based on the master stability function (MSF) approach, the analytical results on critical coupling are verified numerically. An enhancing effect in terms of lowering the critical coupling or enlarging the synchronization window in a critical coupling space is noticed. The cyclic coupling is also applied in other models, Hindmarsh-Rose model, Sprott system, Chen system and forced Duffing system to confirm the enhancing effect. The cyclic coupling allows tuning of two coupling constants in reverse directions when an optimal control of synchronization is feasible.
Gauge coupling unification in gauge-Higgs grand unification
NASA Astrophysics Data System (ADS)
Yamatsu, Naoki
2016-04-01
We discuss renormalization group equations for gauge coupling constants in gauge-Higgs grand unification on five-dimensional Randall-Sundrum warped space. We show that all four-dimensional Standard Model gauge coupling constants are asymptotically free and are effectively unified in SO(11) gauge-Higgs grand unified theories on 5D Randall-Sundrum warped space.
2D constant-loss taper for mode conversion
NASA Astrophysics Data System (ADS)
Horth, Alexandre; Kashyap, Raman; Quitoriano, Nathaniel J.
2015-03-01
Proposed in this manuscript is a novel taper geometry, the constant-loss taper (CLT). This geometry is derived with 1D slabs of silicon embedded in silicon dioxide using coupled-mode theory (CMT). The efficiency of the CLT is compared to both linear and parabolic tapers using CMT and 2D finite-difference time-domain simulations. It is shown that over a short 2D, 4.45 μm long taper the CLT's mode conversion efficiency is ~90% which is 10% and 18% more efficient than a 2D parabolic or linear taper, respectively.
Constant curvature solutions of Grassmannian sigma models: (1) Holomorphic solutions
NASA Astrophysics Data System (ADS)
Delisle, L.; Hussin, V.; Zakrzewski, W. J.
2013-04-01
We present a general procedure for constructing constant curvature holomorphic maps of 2-spheres into Grassmannian manifolds G(m,n). Our procedure allows us to make a couple of conjectures as to the possible values of this curvature. We prove our conjectures for G(2,4), G(2,5), present explicit formulae for the relevant maps and show that they agree with those found by other methods. We also make some comments about the maps into G(2,n) for n≥6.
Tuning the cosmological constant, broken scale invariance, unitarity
NASA Astrophysics Data System (ADS)
Förste, Stefan; Manz, Paul
2016-06-01
We study gravity coupled to a cosmological constant and a scale but not conformally invariant sector. In Minkowski vacuum, scale invariance is spontaneously broken. We consider small fluctuations around the Minkowski vacuum. At the linearised level we find that the trace of metric perturbations receives a positive or negative mass squared contribution. However, only for the Fierz-Pauli combination the theory is free of ghosts. The mass term for the trace of metric perturbations can be cancelled by explicitly breaking scale invariance. This reintroduces fine-tuning. Models based on four form field strength show similarities with explicit scale symmetry breaking due to quantisation conditions.
Vacuum energy and the cosmological constant
NASA Astrophysics Data System (ADS)
Bass, Steven D.
2015-06-01
The accelerating expansion of the Universe points to a small positive value for the cosmological constant or vacuum energy density. We discuss recent ideas that the cosmological constant plus Large Hadron Collider (LHC) results might hint at critical phenomena near the Planck scale.
Cosmological constant from the emergent gravity perspective
NASA Astrophysics Data System (ADS)
Padmanabhan, T.; Padmanabhan, Hamsa
2014-05-01
Observations indicate that our universe is characterized by a late-time accelerating phase, possibly driven by a cosmological constant Λ, with the dimensionless parameter Λ {LP2} ˜= 10-122, where LP = (Għ/c3)1/2 is the Planck length. In this review, we describe how the emergent gravity paradigm provides a new insight and a possible solution to the cosmological constant problem. After reviewing the necessary background material, we identify the necessary and sufficient conditions for solving the cosmological constant problem. We show that these conditions are naturally satisfied in the emergent gravity paradigm in which (i) the field equations of gravity are invariant under the addition of a constant to the matter Lagrangian and (ii) the cosmological constant appears as an integration constant in the solution. The numerical value of this integration constant can be related to another dimensionless number (called CosMIn) that counts the number of modes inside a Hubble volume that cross the Hubble radius during the radiation and the matter-dominated epochs of the universe. The emergent gravity paradigm suggests that CosMIn has the numerical value 4π, which, in turn, leads to the correct, observed value of the cosmological constant. Further, the emergent gravity paradigm provides an alternative perspective on cosmology and interprets the expansion of the universe itself as a quest towards holographic equipartition. We discuss the implications of this novel and alternate description of cosmology.
Performance of a constant torque pedal device.
Sherwin, K.
1979-01-01
A constant-torque oscillatory pedal-crank device using vertical movement of the feet is described and its performance compared to a conventional rotational cycle. Using a generator to measure the power output the constant-torque device produced 33% less power and thus has no practical value as an alternative to the conventional pedal-crank system. Images Figure 3 PMID:526783
Regularizing cosmological singularities by varying physical constants
Dąbrowski, Mariusz P.; Marosek, Konrad E-mail: k.marosek@wmf.univ.szczecin.pl
2013-02-01
Varying physical constant cosmologies were claimed to solve standard cosmological problems such as the horizon, the flatness and the Λ-problem. In this paper, we suggest yet another possible application of these theories: solving the singularity problem. By specifying some examples we show that various cosmological singularities may be regularized provided the physical constants evolve in time in an appropriate way.
The method of constant stimuli is inefficient
NASA Technical Reports Server (NTRS)
Watson, Andrew B.; Fitzhugh, Andrew
1990-01-01
Simpson (1988) has argued that the method of constant stimuli is as efficient as adaptive methods of threshold estimation and has supported this claim with simulations. It is shown that Simpson's simulations are not a reasonable model of the experimental process and that more plausible simulations confirm that adaptive methods are much more efficient that the method of constant stimuli.
Air kerma rate constants for radionuclides.
Wasserman, H; Groenewald, W
1988-01-01
Conversion to SI units requires that the exposure rate constant which was usually quoted in R.h-1.mCi-1.cm2 be replaced by the air kerma rate constant with units m2.Gy.Bq-1.s-1. The conversion factor is derived and air kerma rate constants for 30 radionuclides used in nuclear medicine and brachytherapy are listed. A table for calculation of air kerma rates for other radionuclides is also given. To calculate absorbed dose to tissue, the air kerma rate has to be multiplied by approximately 1.1. A dose equivalent rate constant is thus listed which allows direct calculation of dose equivalent rate to soft tissue without resorting to exposure rate constants tabulated in the special units R.m2.mCi-1.h-1 which should no longer be used. PMID:3208786
Elastic constants of layers in isotropic laminates.
Heyliger, Paul R; Ledbetter, Hassel; Kim, Sudook; Reimanis, Ivar
2003-11-01
The individual laminae elastic constants in multilayer laminates composed of dissimilar isotropic layers were determined using ultrasonic-resonance spectroscopy and the linear theory of elasticity. Ultrasonic resonance allows one to measure the free-vibration response spectrum of a traction-free solid under periodic vibration. These frequencies depend on pointwise density, laminate dimensions, layer thickness, and layer elastic constants. Given a material with known mass but unknown constitution, this method allows one to extract the elastic constants and density of the constituent layers. This is accomplished by measuring the frequencies and then minimizing the differences between these and those calculated using the theory of elasticity for layered media to select the constants that best replicate the frequency-response spectrum. This approach is applied to a three-layer, unsymmetric laminate of WpCu, and very good agreement is found with the elastic constants of the two constituent materials. PMID:14649998
Coupling coefficient of gain-guided lasers
NASA Technical Reports Server (NTRS)
Katz, J.; Kapon, E.; Lindsey, C.; Margalit, S.; Yariv, A.
1984-01-01
An analytical model is presented for the coupling coefficient for two gain-guided coupled waveguides, e.g., semiconductor laser arrays. A common parabolic gain distribution is assumed for the lasers, and the effective dielectric constant distribution is approximated in terms of the bulk refraction index, wavelength, power filling factor, and the antiguiding factor. The fundamental mode is then formulated and used in an integral for the coupling coefficient. The dependence of the coefficient of various waveguide parameters is described.
Direct expressions for magnetic anisotropy constants
NASA Astrophysics Data System (ADS)
Miura, Daisuke; Sasaki, Ryo; Sakuma, Akimasa
2015-11-01
Direct expressions for the magnetic anisotropy constants are given at a finite temperature from a microscopic viewpoint. The present derivation assumes that the Hamiltonian is a linear function with respect to the magnetization direction. We discuss in detail the first-order anisotropy constant K1 and show that our present results reproduce previous results. We applied our method to Nd2Fe14B compounds and confirmed that the present method can reproduce the temperature dependence of the magnetocrystalline anisotoropy constants K1, K2, and K3 well.
Latest rocket measurements of the solar constant
NASA Technical Reports Server (NTRS)
Duncan, C. H.; Willson, R. C.; Kendall, J. M.; Harrison, R. G.; Hickey, J. R.
1982-01-01
Three rocket flights which carried a payload of absolute radiometers to measure the solar constant with an accuracy of plus or minus 0.5 per cent have been accomplished. Several of the rocket radiometers were duplicates of those aboard the Solar Maximum Mission and Nimbus spacecrafts. The values for the solar constant obtained by the rocket sensors for the three flight dates indicate an increase between the first and latter two flights approximately equivalent to the uncertainty of the measurements. The values for the solar constant for the three flights are 1367, 1372 and 1374 W/sq m.
NASA Technical Reports Server (NTRS)
Reswick, J. B.; Mooney, V.; Bright, C. W.; Owens, L. J. (Inventor)
1979-01-01
A coupling for use in an apparatus for connecting a prosthesis to the bone of a stump of an amputated limb is described which permits a bio-compatible carbon sleeve forming a part of the prosthesis connector to float so as to prevent disturbing the skin seal around the carbon sleeve. The coupling includes a flexible member interposed between a socket that is inserted within an intermedullary cavity of the bone and the sleeve. A lock pin is carried by the prosthesis and has a stem portion which is adapted to be coaxially disposed and slideably within the tubular female socket for securing the prosthesis to the stump. The skin around the percutaneous carbon sleeve is able to move as a result of the flexing coupling so as to reduce stresses caused by changes in the stump shape and/or movement between the bone and the flesh portion of the stump.
Babelay, E.F.
1962-02-13
A flexible shaft coupling for operation at speeds in excess of 14,000 rpm is designed which requires no lubrication. A driving sleeve member and a driven sleeve member are placed in concentric spaced relationship. A torque force is transmitted to the driven member from the driving member through a plurality of nylon balls symmetrically disposed between the spaced sleeves. The balls extend into races and recesses within the respective sleeve members. The sleeve members have a suitable clearance therebetween and the balls have a suitable radial clearance during operation of the coupling to provide a relatively loose coupling. These clearances accommodate for both parallel and/or angular misalignments and avoid metal-tometal contact between the sleeve members during operation. Thus, no lubrication is needed, and a minimum of vibrations is transmitted between the sleeve members. (AEC)
Dynamic polarizabilities and hyperfine-structure constants for Sc2 +
NASA Astrophysics Data System (ADS)
Dutta, Narendra Nath; Roy, Sourav; Deshmukh, P. C.
2015-11-01
In this work, we calculate dynamic polarizabilities and hyperfine-structure A and B constants of a few low-lying states for Sc2 +. The sum-over-states technique is applied to calculate the polarizabilities of the 3 d 2D3 /2 ,3 d 2D5 /2 , and 4 s 2S1 /2 states. The most important and correlation sensitive part of the sum is calculated using a highly correlated relativistic coupled-cluster theory. The remaining part of the sum is calculated using a lower-order many-body perturbation theory and the Dirac-Fock theory. Present dynamic polarizabilities are important to investigate the Stark shifts in the 4 s 2S1 /2 - 3 d 2D5 /2 and 4 s 2S1 /2 - 3 d 2D3 /2 clock transitions of Sc2 +. Magic wavelengths for zero Stark shifts corresponding to these transitions are found in the vacuum-ultraviolet region. The coupled-cluster theory is used to estimate the hyperfine A and B constants with a very high accuracy.
Marshak waves: Constant flux vs constant T-a (slight) paradigm shift
Rosen, M.D.
1994-12-22
We review the basic scaling laws for Marshak waves and point out the differences in results for wall loss, albedo, and Marshak depth when a constant absorbed flux is considered as opposed to a constant absorbed temperature. Comparisons with LASNEX simulations and with data are presented that imply that a constant absorbed flux is a more appropriate boundary condition.
Modeling of coupled geochemical and transport processes: An overview
Carnahan, C.L.
1989-10-01
Early coupled models associated with fluid flow and solute transport have been limited by assumed conditions of constant temperature, fully saturated fluid flow, and constant pore fluid velocity. Developments including coupling of chemical reactions to variable fields of temperature and fluid flow have generated new requirements for experimental data. As the capabilities of coupled models expand, needs are created for experimental data to be used for both input and validation. 25 refs.
How universe evolves with cosmological and gravitational constants
NASA Astrophysics Data System (ADS)
Xue, She-Sheng
2015-08-01
With a basic varying space-time cutoff ℓ ˜, we study a regularized and quantized Einstein-Cartan gravitational field theory and its domains of ultraviolet-unstable fixed point gir ≳ 0 and ultraviolet-stable fixed point guv ≈ 4 / 3 of the gravitational gauge coupling g = (4 / 3) G /GNewton. Because the fundamental operators of quantum gravitational field theory are dimension-2 area operators, the cosmological constant is inversely proportional to the squared correlation length Λ ∝ξ-2. The correlation length ξ characterizes an infrared size of a causally correlate patch of the universe. The cosmological constant Λ and the gravitational constant G are related by a generalized Bianchi identity. As the basic space-time cutoff ℓ ˜ decreases and approaches to the Planck length ℓpl, the universe undergoes inflation in the domain of the ultraviolet-unstable fixed point gir, then evolves to the low-redshift universe in the domain of ultraviolet-stable fixed point guv. We give the quantitative description of the low-redshift universe in the scaling-invariant domain of the ultraviolet-stable fixed point guv, and its deviation from the ΛCDM can be examined by low-redshift (z ≲ 1) cosmological observations, such as supernova Type Ia.
The Cosmological Constant in Quantum Cosmology
Wu Zhongchao
2008-10-10
Hawking proposed that the cosmological constant is probably zero in quantum cosmology in 1984. By using the right configuration for the wave function of the universe, a complete proof is found very recently.
The Solar Constant: A Take Home Lab
ERIC Educational Resources Information Center
Eaton, B. G.; And Others
1977-01-01
Describes a method that uses energy from the sun, absorbed by aluminum discs, to melt ice, and allows the determination of the solar constant. The take-home equipment includes Styrofoam cups, a plastic syringe, and aluminum discs. (MLH)
How the cosmological constant affects gravastar formation
Chan, R.; Silva, M.F.A. da; Rocha, P. E-mail: mfasnic@gmail.com
2009-12-01
Here we generalized a previous model of gravastar consisted of an internal de Sitter spacetime, a dynamical infinitely thin shell with an equation of state, but now we consider an external de Sitter-Schwarzschild spacetime. We have shown explicitly that the final output can be a black hole, a ''bounded excursion'' stable gravastar, a stable gravastar, or a de Sitter spacetime, depending on the total mass of the system, the cosmological constants, the equation of state of the thin shell and the initial position of the dynamical shell. We have found that the exterior cosmological constant imposes a limit to the gravastar formation, i.e., the exterior cosmological constant must be smaller than the interior cosmological constant. Besides, we have also shown that, in the particular case where the Schwarzschild mass vanishes, no stable gravastar can be formed, but we still have formation of black hole.
Constant-amplitude, frequency- independent phase shifter
NASA Technical Reports Server (NTRS)
Deboo, G. J.
1971-01-01
Electronic circuit using operational amplifiers provides output with constant phase shift amplitude, with respect to sinusoidal input, over wide range of frequencies. New circuit includes field effect transistor, Q, operational amplifiers, A1 and A2, and phase detector.
The Rate Constant for Fluorescence Quenching
ERIC Educational Resources Information Center
Legenza, Michael W.; Marzzacco, Charles J.
1977-01-01
Describes an experiment that utilizes fluorescence intensity measurements from a Spectronic 20 to determine the rate constant for the fluorescence quenching of various aromatic hydrocarbons by carbon tetrachloride in an ethanol solvent. (MLH)
Dielectric constant of water in the interface
NASA Astrophysics Data System (ADS)
Dinpajooh, Mohammadhasan; Matyushov, Dmitry V.
2016-07-01
We define the dielectric constant (susceptibility) that should enter the Maxwell boundary value problem when applied to microscopic dielectric interfaces polarized by external fields. The dielectric constant (susceptibility) of the interface is defined by exact linear-response equations involving correlations of statistically fluctuating interface polarization and the Coulomb interaction energy of external charges with the dielectric. The theory is applied to the interface between water and spherical solutes of altering size studied by molecular dynamics (MD) simulations. The effective dielectric constant of interfacial water is found to be significantly lower than its bulk value, and it also depends on the solute size. For TIP3P water used in MD simulations, the interface dielectric constant changes from 9 to 4 when the solute radius is increased from ˜5 to 18 Å.
Dielectric constant of water in the interface.
Dinpajooh, Mohammadhasan; Matyushov, Dmitry V
2016-07-01
We define the dielectric constant (susceptibility) that should enter the Maxwell boundary value problem when applied to microscopic dielectric interfaces polarized by external fields. The dielectric constant (susceptibility) of the interface is defined by exact linear-response equations involving correlations of statistically fluctuating interface polarization and the Coulomb interaction energy of external charges with the dielectric. The theory is applied to the interface between water and spherical solutes of altering size studied by molecular dynamics (MD) simulations. The effective dielectric constant of interfacial water is found to be significantly lower than its bulk value, and it also depends on the solute size. For TIP3P water used in MD simulations, the interface dielectric constant changes from 9 to 4 when the solute radius is increased from ∼5 to 18 Å. PMID:27394114
Holographic dark energy with varying gravitational constant
NASA Astrophysics Data System (ADS)
Jamil, Mubasher; Saridakis, Emmanuel N.; Setare, M. R.
2009-08-01
We investigate the holographic dark energy scenario with a varying gravitational constant, in flat and non-flat background geometry. We extract the exact differential equations determining the evolution of the dark energy density-parameter, which include G-variation correction terms. Performing a low-redshift expansion of the dark energy equation of state, we provide the involved parameters as functions of the current density parameters, of the holographic dark energy constant and of the G-variation.
Simple constant-current-regulated power supply
NASA Technical Reports Server (NTRS)
Priebe, D. H. E.; Sturman, J. C.
1977-01-01
Supply incorporates soft-start circuit that slowly ramps current up to set point at turn-on. Supply consists of full-wave rectifier, regulating pass transistor, current feedback circuit, and quad single-supply operational-amplifier circuit providing control. Technique is applicable to any system requiring constant dc current, such as vacuum tube equipment, heaters, or battery charges; it has been used to supply constant current for instrument calibration.
A model for solar constant secular changes
NASA Technical Reports Server (NTRS)
Schatten, Kenneth H.
1988-01-01
In this paper, contrast models for solar active region and global photospheric features are used to reproduce the observed Active Cavity Radiometer and Earth Radiation Budget secular trends in reasonably good fashion. A prediction for the next decade of solar constant variations is made using the model. Secular trends in the solar constant obtained from the present model support the view that the Maunder Minimum may be related to the Little Ice Age of the 17th century.
Optical constants of concentrated aqueous ammonium sulfate.
NASA Technical Reports Server (NTRS)
Remsberg, E. E.
1973-01-01
Using experimental data obtained from applying spectroscopy to a 39-wt-% aqueous ammonium sulfate solution, it is shown that, even though specific aerosol optical constants appear quite accurate, spectral variations may exist as functions of material composition or concentration or both. Prudent users of optical constant data must then include liberal data error estimates when performing calculations or in interpreting spectroscopic surveys of collected aerosol material.
Divergences and involution-dependent constants
Nagao, G.
1989-01-01
The authors show the cancellation of the dilation divergence in the 1-loop open bosonic string vacuum and N-tachyon scattering amplitude depends upon a set of involution-dependent constants. Such a set of constants exists at each loop level and thus provides a means with which to study the connection between the cancellation of divergences and anomalies for the gauge group SO(2/sup D/2/).
Study of a Thermophysical System with Two Time Constants Using an Open Photoacoustic Cell
NASA Astrophysics Data System (ADS)
Bonno, B.; Zeninari, V.; Joly, L.; Parvitte, B.
2011-03-01
In this paper a study of a thermophysical system with two time constants, an electronic time constant and a thermal relaxation time constant, is presented. The system under study is a thin metallic sample coupled to an open photoacoustic (PA) cell, the resulting signal being measured by a lock-in amplifier or by a data acquisition device. All operations are performed by a computer-based automatic measurement system. A time- and frequency-domain theoretical analysis of the photothermal signal is given combining the usual PA scheme to the energy balance equation of the system. The experimental results are in very good agreement with the developed theory.
Effective optical constants of anisotropic materials
NASA Technical Reports Server (NTRS)
Aronson, J. R.; Emslie, A. G.
1980-01-01
The applicability of a technique for determining the optical constants of soil or aerosol components on the basis of measurements of the reflectance or transmittance of inhomogeneous samples of component material is investigated. Optical constants for a sample of very pure quartzite were obtained by a specular reflection technique and line parameters were calculated by classical dispersion theory. Predictions of the reflectance of powdered quartz were then derived from optical constants measured for the anisotropic quartz and for pure quartz crystals, and compared with experimental measurements. The calculated spectra are found to resemble each other moderately well in shape, however the reflectance level calculated from the psuedo-optical constants (quartzite) is consistently below that calculated from quartz values. The spectrum calculated from the quartz optical constants is also shown to represent the experimental nonrestrahlen features more accurately. It is thus concluded that although optical constants derived from inhomogeneous materials may represent the spectral features of a powdered sample qualitatively a quantitative fit to observed data is not likely.
Inflation with a constant rate of roll
NASA Astrophysics Data System (ADS)
Motohashi, Hayato; Starobinsky, Alexei A.; Yokoyama, Jun'ichi
2015-09-01
We consider an inflationary scenario where the rate of inflaton roll defined by ̈phi/H dot phi remains constant. The rate of roll is small for slow-roll inflation, while a generic rate of roll leads to the interesting case of 'constant-roll' inflation. We find a general exact solution for the inflaton potential required for such inflaton behaviour. In this model, due to non-slow evolution of background, the would-be decaying mode of linear scalar (curvature) perturbations may not be neglected. It can even grow for some values of the model parameter, while the other mode always remains constant. However, this always occurs for unstable solutions which are not attractors for the given potential. The most interesting particular cases of constant-roll inflation remaining viable with the most recent observational data are quadratic hilltop inflation (with cutoff) and natural inflation (with an additional negative cosmological constant). In these cases even-order slow-roll parameters approach non-negligible constants while the odd ones are asymptotically vanishing in the quasi-de Sitter regime.
Improved in situ spring constant calibration for colloidal probe atomic force microscopy
McBride, Sean P.; Law, Bruce M.
2010-11-15
In colloidal probe atomic force microscopy (AFM) surface forces cannot be measured without an accurate determination of the cantilever spring constant. The effective spring constant k depends upon the cantilever geometry and therefore should be measured in situ; additionally, k may be coupled to other measurement parameters. For example, colloidal probe AFM is frequently used to measure the slip length b at solid/liquid boundaries by comparing the measured hydrodynamic force with Vinogradova slip theory (V-theory). However, in this measurement k and b are coupled, hence, b cannot be accurately determined without knowing k to high precision. In this paper, a new in situ spring constant calibration method based upon the residuals, namely, the difference between experimental force-distance data and V-theory is presented and contrasted with two other popular spring constant determination methods. In this residuals calibration method, V-theory is fitted to the experimental force-distance data for a range of systematically varied spring constants where the only adjustable parameter in V-theory is the slip length b. The optimal spring constant k is that value where the residuals are symmetrically displaced about zero for all colloidal probe separations. This residual spring constant calibration method is demonstrated by studying three different liquids (n-decanol, n-hexadecane, and n-octane) and two different silane coated colloidal probe-silicon wafer systems (n-hexadecyltrichlorosilane and n-dodecyltrichlorosilane).
Critical Wavelike Behaviour in Stringy Gravity with Yang Mills Source and Cosmological Constant
Slagter, Reinoud J.; Masselink, Derk
2006-11-03
We investigate numerically the behaviour of the self-gravitating coupled Einstein-Yang-Mills system on an axially symmetric five dimensional space time, with and without the Gauss-Bonnet term. We observe that the critical behaviour at the threshold of black hole formation is present in the 5-dimensional model and depends critically on the value of the cosmological constant and the Gauss-Bonnet coupling.
How does pressure gravitate? Cosmological constant problem confronts observational cosmology
NASA Astrophysics Data System (ADS)
Narimani, Ali; Afshordi, Niayesh; Scott, Douglas
2014-08-01
An important and long-standing puzzle in the history of modern physics is the gross inconsistency between theoretical expectations and cosmological observations of the vacuum energy density, by at least 60 orders of magnitude, otherwise known as the cosmological constant problem. A characteristic feature of vacuum energy is that it has a pressure with the same amplitude, but opposite sign to its energy density, while all the precision tests of General Relativity are either in vacuum, or for media with negligible pressure. Therefore, one may wonder whether an anomalous coupling to pressure might be responsible for decoupling vacuum from gravity. We test this possibility in the context of the Gravitational Aether proposal, using current cosmological observations, which probe the gravity of relativistic pressure in the radiation era. Interestingly, we find that the best fit for anomalous pressure coupling is about half-way between General Relativity (GR), and Gravitational Aether (GA), if we include Planck together with WMAP and BICEP2 polarization cosmic microwave background (CMB) observations. Taken at face value, this data combination excludes both GR and GA at around the 3 σ level. However, including higher resolution CMB observations (``highL'') or baryonic acoustic oscillations (BAO) pushes the best fit closer to GR, excluding the Gravitational Aether solution to the cosmological constant problem at the 4- 5 σ level. This constraint effectively places a limit on the anomalous coupling to pressure in the parametrized post-Newtonian (PPN) expansion, ζ4 = 0.105 ± 0.049 (+highL CMB), or ζ4 = 0.066 ± 0.039 (+BAO). These represent the most precise measurement of this parameter to date, indicating a mild tension with GR (for ΛCDM including tensors, with 0ζ4=), and also among different data sets.
How does pressure gravitate? Cosmological constant problem confronts observational cosmology
Narimani, Ali; Scott, Douglas; Afshordi, Niayesh E-mail: nafshordi@pitp.ca
2014-08-01
An important and long-standing puzzle in the history of modern physics is the gross inconsistency between theoretical expectations and cosmological observations of the vacuum energy density, by at least 60 orders of magnitude, otherwise known as the cosmological constant problem. A characteristic feature of vacuum energy is that it has a pressure with the same amplitude, but opposite sign to its energy density, while all the precision tests of General Relativity are either in vacuum, or for media with negligible pressure. Therefore, one may wonder whether an anomalous coupling to pressure might be responsible for decoupling vacuum from gravity. We test this possibility in the context of the Gravitational Aether proposal, using current cosmological observations, which probe the gravity of relativistic pressure in the radiation era. Interestingly, we find that the best fit for anomalous pressure coupling is about half-way between General Relativity (GR), and Gravitational Aether (GA), if we include Planck together with WMAP and BICEP2 polarization cosmic microwave background (CMB) observations. Taken at face value, this data combination excludes both GR and GA at around the 3 σ level. However, including higher resolution CMB observations (''highL'') or baryonic acoustic oscillations (BAO) pushes the best fit closer to GR, excluding the Gravitational Aether solution to the cosmological constant problem at the 4- 5 σ level. This constraint effectively places a limit on the anomalous coupling to pressure in the parametrized post-Newtonian (PPN) expansion, ζ{sub 4} = 0.105 ± 0.049 (+highL CMB), or ζ{sub 4} = 0.066 ± 0.039 (+BAO). These represent the most precise measurement of this parameter to date, indicating a mild tension with GR (for ΛCDM including tensors, with 0ζ{sub 4}=), and also among different data sets.
New cosmographic constraints on the dark energy and dark matter coupling
NASA Astrophysics Data System (ADS)
Bolotin, Yu. L.; Cherkaskiy, V. A.; Lemets, O. A.
2016-03-01
We propose a novel approach to obtain limitations on the dark energy (DE) and dark matter (DM) coupling. The suggested approach allows us to express the coupling constant in terms of the cosmographic parameters (CPs). It enables us to find constraints on the coupling constant directly based on observational data and to restrict number of numerous models describing interaction in the dark sector.
Molecular dynamics with coupling to an external bath
NASA Astrophysics Data System (ADS)
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R.
1984-10-01
In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibrium MD. A method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling. The method is easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints. The influence of coupling time constants on dynamical variables is evaluated. A leap-frog algorithm is presented for the general case involving constraints with coupling to both a constant temperature and a constant pressure bath.
(In)validity of the constant field and constant currents assumptions in theories of ion transport.
Syganow, A; von Kitzing, E
1999-01-01
Constant electric fields and constant ion currents are often considered in theories of ion transport. Therefore, it is important to understand the validity of these helpful concepts. The constant field assumption requires that the charge density of permeant ions and flexible polar groups is virtually voltage independent. We present analytic relations that indicate the conditions under which the constant field approximation applies. Barrier models are frequently fitted to experimental current-voltage curves to describe ion transport. These models are based on three fundamental characteristics: a constant electric field, negligible concerted motions of ions inside the channel (an ion can enter only an empty site), and concentration-independent energy profiles. An analysis of those fundamental assumptions of barrier models shows that those approximations require large barriers because the electrostatic interaction is strong and has a long range. In the constant currents assumption, the current of each permeating ion species is considered to be constant throughout the channel; thus ion pairing is explicitly ignored. In inhomogeneous steady-state systems, the association rate constant determines the strength of ion pairing. Among permeable ions, however, the ion association rate constants are not small, according to modern diffusion-limited reaction rate theories. A mathematical formulation of a constant currents condition indicates that ion pairing very likely has an effect but does not dominate ion transport. PMID:9929480
Constant crunch coordinates for black hole simulations
NASA Astrophysics Data System (ADS)
Gentle, Adrian P.; Holz, Daniel E.; Kheyfets, Arkady; Laguna, Pablo; Miller, Warner A.; Shoemaker, Deirdre M.
2001-03-01
We reinvestigate the utility of time-independent constant mean curvature foliations for the numerical simulation of a single spherically symmetric black hole. Each spacelike hypersurface of such a foliation is endowed with the same constant value of the trace of the extrinsic curvature tensor K. Of the three families of K-constant surfaces possible (classified according to their asymptotic behaviors), we single out a subfamily of singularity-avoiding surfaces that may be particularly useful, and provide an analytic expression for the closest approach such surfaces make to the singularity. We then utilize a nonzero shift to yield families of K-constant surfaces which (1) avoid the black hole singularity, and thus the need to excise the singularity, (2) are asymptotically null, aiding in gravity wave extraction, (3) cover the physically relevant part of the spacetime, (4) are well behaved (regular) across the horizon, and (5) are static under evolution, and therefore have no ``grid stretching/ sucking'' pathologies. Preliminary numerical runs demonstrate that we can stably evolve a single spherically symmetric static black hole using this foliation. We wish to emphasize that this coordinatization produces K-constant surfaces for a single black hole spacetime that are regular, static, and stable throughout their evolution.
Athermal nonlinear elastic constants of amorphous solids.
Karmakar, Smarajit; Lerner, Edan; Procaccia, Itamar
2010-08-01
We derive expressions for the lowest nonlinear elastic constants of amorphous solids in athermal conditions (up to third order), in terms of the interaction potential between the constituent particles. The effect of these constants cannot be disregarded when amorphous solids undergo instabilities such as plastic flow or fracture in the athermal limit; in such situations the elastic response increases enormously, bringing the system much beyond the linear regime. We demonstrate that the existing theory of thermal nonlinear elastic constants converges to our expressions in the limit of zero temperature. We motivate the calculation by discussing two examples in which these nonlinear elastic constants play a crucial role in the context of elastoplasticity of amorphous solids. The first example is the plasticity-induced memory that is typical to amorphous solids (giving rise to the Bauschinger effect). The second example is how to predict the next plastic event from knowledge of the nonlinear elastic constants. Using the results of our calculations we derive a simple differential equation for the lowest eigenvalue of the Hessian matrix in the external strain near mechanical instabilities; this equation predicts how the eigenvalue vanishes at the mechanical instability and the value of the strain where the mechanical instability takes place. PMID:20866874
Athermal nonlinear elastic constants of amorphous solids
NASA Astrophysics Data System (ADS)
Karmakar, Smarajit; Lerner, Edan; Procaccia, Itamar
2010-08-01
We derive expressions for the lowest nonlinear elastic constants of amorphous solids in athermal conditions (up to third order), in terms of the interaction potential between the constituent particles. The effect of these constants cannot be disregarded when amorphous solids undergo instabilities such as plastic flow or fracture in the athermal limit; in such situations the elastic response increases enormously, bringing the system much beyond the linear regime. We demonstrate that the existing theory of thermal nonlinear elastic constants converges to our expressions in the limit of zero temperature. We motivate the calculation by discussing two examples in which these nonlinear elastic constants play a crucial role in the context of elastoplasticity of amorphous solids. The first example is the plasticity-induced memory that is typical to amorphous solids (giving rise to the Bauschinger effect). The second example is how to predict the next plastic event from knowledge of the nonlinear elastic constants. Using the results of our calculations we derive a simple differential equation for the lowest eigenvalue of the Hessian matrix in the external strain near mechanical instabilities; this equation predicts how the eigenvalue vanishes at the mechanical instability and the value of the strain where the mechanical instability takes place.
Absolute radiometry and the solar constant
NASA Technical Reports Server (NTRS)
Willson, R. C.
1974-01-01
A series of active cavity radiometers (ACRs) are described which have been developed as standard detectors for the accurate measurement of irradiance in absolute units. It is noted that the ACR is an electrical substitution calorimeter, is designed for automatic remote operation in any environment, and can make irradiance measurements in the range from low-level IR fluxes up to 30 solar constants with small absolute uncertainty. The instrument operates in a differential mode by chopping the radiant flux to be measured at a slow rate, and irradiance is determined from two electrical power measurements together with the instrumental constant. Results are reported for measurements of the solar constant with two types of ACRs. The more accurate measurement yielded a value of 136.6 plus or minus 0.7 mW/sq cm (1.958 plus or minus 0.010 cal/sq cm per min).
Clusters of Galaxies and the Hubble Constant
NASA Astrophysics Data System (ADS)
Falcon, N.
2008-09-01
The expansion rate, at height scale, of the Universe, is given for the value of the Hubble constant (H0). Several methods have used by determinations of the Hubble constant: CMB anisotropy's, Supernovae observation and AGN at height red-shift. In this work, we used the Grainge et al (3) method by estimated of the Hubble constant thought of the Sunyaev-Zel'dovich effect and the result of the VSA interferometer (Teide Observatory) and the X-ray data by ROSAT. We obtain, h ? 0,78, in accord with other report by cluster of galaxies (Mason et al, 2001) as higher than of the standard value h =0,71 obtain by other method. We discussed the systematic fount of error and possible discrepant by assumptions of the spheroid and isothermal in cluster and the Sunyaev- Zel'dovich Kinetic effect.
Optimizing constant wavelength neutron powder diffractometers
NASA Astrophysics Data System (ADS)
Cussen, Leo D.
2016-06-01
This article describes an analytic method to optimize constant wavelength neutron powder diffractometers. It recasts the accepted mathematical description of resolution and intensity in terms of new variables and includes terms for vertical divergence, wavelength and some sample scattering effects. An undetermined multiplier method is applied to the revised equations to minimize the RMS value of resolution width at constant intensity and fixed wavelength. A new understanding of primary spectrometer transmission (presented elsewhere) can then be applied to choose beam elements to deliver an optimum instrument. Numerical methods can then be applied to choose the best wavelength.
Dielectric constants of soils at microwave frequencies
NASA Technical Reports Server (NTRS)
Geiger, F. E.; Williams, D.
1972-01-01
A knowledge of the complex dielectric constant of soils is essential in the interpretation of microwave airborne radiometer data of the earth's surface. Measurements were made at 37 GHz on various soils from the Phoenix, Ariz., area. Extensive data have been obtained for dry soil and soil with water content in the range from 0.6 to 35 percent by dry weight. Measurements were made in a two arm microwave bridge and results were corrected for reflections at the sample interfaces by solution of the parallel dielectric plate problem. The maximum dielectric constants are about a factor of 3 lower than those reported for similar soils at X-band frequencies.
TOPICAL REVIEW The cosmological constant puzzle
NASA Astrophysics Data System (ADS)
Bass, Steven D.
2011-04-01
The accelerating expansion of the Universe points to a small positive vacuum energy density and negative vacuum pressure. A strong candidate is the cosmological constant in Einstein's equations of general relativity. Possible contributions are zero-point energies and the condensates associated with spontaneous symmetry breaking. The vacuum energy density extracted from astrophysics is 1056 times smaller than the value expected from quantum fields and standard model particle physics. Is the vacuum energy density time dependent? We give an introduction to the cosmological constant puzzle and ideas how to solve it.
Coulomb field in a constant electromagnetic background
NASA Astrophysics Data System (ADS)
Adorno, T. C.; Gitman, D. M.; Shabad, A. E.
2016-06-01
Nonlinear Maxwell equations are written up to the third-power deviations from a constant-field background, valid within any local nonlinear electrodynamics including QED with a Euler-Heisenberg (EH) effective Lagrangian. The linear electric response to an imposed static finite-sized charge is found in the vacuum filled by an arbitrary combination of constant and homogeneous electric and magnetic fields. The modified Coulomb field and corrections to the total charge and to the charge density are given in terms of derivatives of the effective Lagrangian with respect to the field invariants. These are specialized for the EH Lagrangian.
Image segmentation via piecewise constant regression
NASA Astrophysics Data System (ADS)
Acton, Scott T.; Bovik, Alan C.
1994-09-01
We introduce a novel unsupervised image segmentation technique that is based on piecewise constant (PICO) regression. Given an input image, a PICO output image for a specified feature size (scale) is computed via nonlinear regression. The regression effectively provides the constant region segmentation of the input image that has a minimum deviation from the input image. PICO regression-based segmentation avoids the problems of region merging, poor localization, region boundary ambiguity, and region fragmentation. Additionally, our segmentation method is particularly well-suited for corrupted (noisy) input data. An application to segmentation and classification of remotely sensed imagery is provided.
Atomic weights: no longer constants of nature
Coplen, Tyler B.; Holden, Norman E.
2011-01-01
Many of us were taught that the standard atomic weights we found in the back of our chemistry textbooks or on the Periodic Table of the Chemical Elements hanging on the wall of our chemistry classroom are constants of nature. This was common knowledge for more than a century and a half, but not anymore. The following text explains how advances in chemical instrumentation and isotopic analysis have changed the way we view atomic weights and why they are no longer constants of nature
Atomic Weights No Longer Constants of Nature
Coplen, T.B.; Holden, N.
2011-03-01
Many of us grew up being taught that the standard atomic weights we found in the back of our chemistry textbooks or on the Periodic Table of the Chemical Elements hanging on the wall of our chemistry classroom are constants of nature. This was common knowledge for more than a century and a half, but not anymore. The following text explains how advances in chemical instrumentation and isotopic analysis has changed the way we view atomic weights and why they are no longer constants of nature.
Microfabricated microengine with constant rotation rate
Romero, Louis A.; Dickey, Fred M.
1999-01-01
A microengine uses two synchronized linear actuators as a power source and converts oscillatory motion from the actuators into constant rotational motion via direct linkage connection to an output gear or wheel. The microengine provides output in the form of a continuously rotating output gear that is capable of delivering drive torque at a constant rotation to a micromechanism. The output gear can have gear teeth on its outer perimeter for directly contacting a micromechanism requiring mechanical power. The gear is retained by a retaining means which allows said gear to rotate freely. The microengine is microfabricated of polysilicon on one wafer using surface micromachining batch fabrication.
Cosmological constant in scale-invariant theories
Foot, Robert; Kobakhidze, Archil; Volkas, Raymond R.
2011-10-01
The incorporation of a small cosmological constant within radiatively broken scale-invariant models is discussed. We show that phenomenologically consistent scale-invariant models can be constructed which allow a small positive cosmological constant, providing certain relation between the particle masses is satisfied. As a result, the mass of the dilaton is generated at two-loop level. Another interesting consequence is that the electroweak symmetry-breaking vacuum in such models is necessarily a metastable ''false'' vacuum which, fortunately, is not expected to decay on cosmological time scales.
Our Universe from the cosmological constant
Barrau, Aurélien; Linsefors, Linda E-mail: linda.linsefors@lpsc.in2p3.fr
2014-12-01
The issue of the origin of the Universe and of its contents is addressed in the framework of bouncing cosmologies, as described for example by loop quantum gravity. If the current acceleration is due to a true cosmological constant, this constant is naturally conserved through the bounce and the Universe should also be in a (contracting) de Sitter phase in the remote past. We investigate here the possibility that the de Sitter temperature in the contracting branch fills the Universe with radiation that causes the bounce and the subsequent inflation and reheating. We also consider the possibility that this gives rise to a cyclic model of the Universe and suggest some possible tests.
Estimation of Henry's Law Constant for a Diverse Set of Organic Compounds from Molecular Structure
The SPARC (SPARC Performs Automated Reasoning in Chemistry) vapor pressure and activity coefficient models were coupled to estimate Henry’s Law Constant (HLC) in water and in hexadecane for a wide range of non-polar and polar organic compounds without modification or additional p...
Thomas, George; Johal, Ramandeep S
2011-03-01
We study the one-dimensional isotropic Heisenberg model of two spin-1/2 systems as a quantum heat engine. The engine undergoes a four-step Otto cycle where the two adiabatic branches involve changing the external magnetic field at a fixed value of the coupling constant. We find conditions for the engine efficiency to be higher than in the uncoupled model; in particular, we find an upper bound which is tighter than the Carnot bound. A domain of parameter values is pointed out which was not feasible in the interaction-free model. Locally, each spin seems to cause a flow of heat in a direction opposite to the global temperature gradient. This feature is explained by an analysis of the local effective temperature of the spins. PMID:21517482
NASA Technical Reports Server (NTRS)
Rosenbaum, Bernard J. (Inventor)
2000-01-01
A system for coupling a vascular overflow graft or cannula to a heart pump. A pump pipe outlet is provided with an external tapered surface which receives the end of a compressible connula. An annular compression ring with a tapered internal bore surface is arranged about the cannula with the tapered internal surface in a facing relationship to the external tapered surface. The angle of inclination of the tapered surfaces is converging such that the spacing between the tapered surfaces decreases from one end of the external tapered surface to the other end thereby providing a clamping action of the tapered surface on a cannula which increases as a function of the length of cannula segment between the tapered surfaces. The annular compression ring is disposed within a tubular locking nut which threadedly couples to the pump and provides a compression force for urging the annular ring onto the cannula between the tapered surfaces. The nut has a threaded connection to the pump body. The threaded coupling to the pump body provides a compression force for the annular ring. The annular ring has an annular enclosure space in which excess cannula material from the compression between the tapered surfaces to "bunch up" in the space and serve as an enlarged annular ring segment to assist holding the cannula in place. The clamped cannula provides a seamless joint connection to the pump pipe outlet where the clamping force is uniformly applied to the cannula because of self alignment of the tapered surfaces. The nut can be easily disconnected to replace the pump if necessary.
Flap-lag-torsion flutter analysis of a constant life rotor
NASA Technical Reports Server (NTRS)
Chopra, I.
1979-01-01
The constant lift rotor (CLR) employs a control input of pitch moment to several airfoil sections which are free to pivot on a continuous spar, allowing them to change their pitch to obtain the desired lift. A flap-lag-torsion flutter analysis of a constant lift rotor blade in hover was developed. The blade model assumes rigid body flap and lead-lag motions at the root hinge and each strip undergoes an independent torsional motion. The results are presented in terms of root locus plots of complex eigenvalues as a function of thrust. The effects of several parameters (including structural damping, center of gravity and elastic axis offset from aerodynamic center, compressibility pitch-lag and pitch-flap coupling) on the blade dynamics are examined. With a suitable combination of lag damper and pitch-flap coupling, it is possible to design a constant lift rotor blade free from flutter instability.
Can compactifications solve the cosmological constant problem?
NASA Astrophysics Data System (ADS)
Hertzberg, Mark P.; Masoumi, Ali
2016-06-01
Recently, there have been claims in the literature that the cosmological constant problem can be dynamically solved by specific compactifications of gravity from higher-dimensional toy models. These models have the novel feature that in the four-dimensional theory, the cosmological constant Λ is much smaller than the Planck density and in fact accumulates at Λ = 0. Here we show that while these are very interesting models, they do not properly address the real cosmological constant problem. As we explain, the real problem is not simply to obtain Λ that is small in Planck units in a toy model, but to explain why Λ is much smaller than other mass scales (and combinations of scales) in the theory. Instead, in these toy models, all other particle mass scales have been either removed or sent to zero, thus ignoring the real problem. To this end, we provide a general argument that the included moduli masses are generically of order Hubble, so sending them to zero trivially sends the cosmological constant to zero. We also show that the fundamental Planck mass is being sent to zero, and so the central problem is trivially avoided by removing high energy physics altogether. On the other hand, by including various large mass scales from particle physics with a high fundamental Planck mass, one is faced with a real problem, whose only known solution involves accidental cancellations in a landscape.
Damping constant estimation in magnetoresistive readers
Stankiewicz, Andrzej Hernandez, Stephanie
2015-05-07
The damping constant is a key design parameter in magnetic reader design. Its value can be derived from bulk or sheet film ferromagnetic resonance (FMR) line width. However, dynamics of nanodevices is usually defined by presence of non-uniform modes. It triggers new damping mechanisms and produces stronger damping than expected from traditional FMR. This work proposes a device-level technique for damping evaluation, based on time-domain analysis of thermally excited stochastic oscillations. The signal is collected using a high bandwidth oscilloscope, by direct probing of a biased reader. Recorded waveforms may contain different noise signals, but free layer FMR is usually a dominating one. The autocorrelation function is a reflection of the damped oscillation curve, averaging out stochastic contributions. The damped oscillator formula is fitted to autocorrelation data, producing resonance frequency and damping constant values. Restricting lag range allows for mitigation of the impact of other phenomena (e.g., reader instability) on the damping constant. For a micromagnetically modeled reader, the technique proves to be much more accurate than the stochastic FMR line width approach. Application to actual reader waveforms yields a damping constant of ∼0.03.
Man's Size in Terms of Fundamental Constants.
ERIC Educational Resources Information Center
Press, William H.
1980-01-01
Reviews calculations that derive an order of magnitude expression for the size of man in terms of fundamental constants, assuming that man satifies these three properties: he is made of complicated molecules; he requires an atmosphere which is not hydrogen and helium; he is as large as possible. (CS)
Teaching Nanochemistry: Madelung Constants of Nanocrystals
ERIC Educational Resources Information Center
Baker, Mark D.; Baker, A. David
2010-01-01
The Madelung constants for binary ionic nanoparticles are determined. The computational method described here sums the Coulombic interactions of each ion in the particle without the use of partial charges commonly used for bulk materials. The results show size-dependent lattice energies. This is a useful concept in teaching how properties such as…
CONSTANT VOLUME SAMPLING SYSTEM WATER CONDENSATION
Combustion of organic motor vehicle fuels produces carbon dioxide and water (H2O) vapor (and also products of incomplete combustion, e.g. hydrocarbons and carbon monoxide, at lower concentrations). he Constant Volume Sampling (CVS) system, commonly used to condition auto exhaust ...
Unified Technical Concepts. Module 12: Time Constants.
ERIC Educational Resources Information Center
Technical Education Research Center, Waco, TX.
This concept module on time constants is one of thirteen modules that provide a flexible, laboratory-based physics instructional package designed to meet the specialized needs of students in two-year, postsecondary technical schools. Each of the thirteen concept modules discusses a single physics concept and how it is applied to each energy…
Double well isomerization rate constants in solution
NASA Astrophysics Data System (ADS)
Zawadzki, Anthony G.; Hynes, James T.
1985-02-01
The rate constant k for a double well isomerization in solution is calculated over the entire friction range. The importance of frequency-dependent friction for both the vibrational energy transfer (VET) and barrier passage components of k is described. Rapid suppression of the VET transfer component with increasing degrees of freedom is discussed.
Stokes constants for a singular wave equation
Linnaeus, Staffan
2005-05-01
The Stokes constants for arbitrary-order phase-integral approximations are calculated when the square of the wave number has either two simple zeros close to a second-order pole or one simple zero close to a first-order pole. The treatment is based on uniform approximations. All parameters may assume general complex values.
Variations of the Solar Constant. [conference
NASA Technical Reports Server (NTRS)
Sofia, S. (Editor)
1981-01-01
The variations in data received from rocket-borne and balloon-borne instruments are discussed. Indirect techniques to measure and monitor the solar constant are presented. Emphasis is placed on the correlation of data from the Solar Maximum Mission and the Nimbus 7 satellites.
The ideal Kolmogorov inertial range and constant
NASA Technical Reports Server (NTRS)
Zhou, YE
1993-01-01
The energy transfer statistics measured in numerically simulated flows are found to be nearly self-similar for wavenumbers in the inertial range. Using the measured self-similar form, an 'ideal' energy transfer function and the corresponding energy flux rate were deduced. From this flux rate, the Kolmogorov constant was calculated to be 1.5, in excellent agreement with experiments.
Mars Pathfinder Project: Planetary Constants and Models
NASA Technical Reports Server (NTRS)
Lyons, D.; Vaughn, R.
1999-01-01
This document provides a common set of astrodynamic constants and planetary models for use by the Mars pathfinder Project. It attempts to collect in a single reference all the quantities and models in use across the project during development and for mission operations.
Bouncing models with a cosmological constant
NASA Astrophysics Data System (ADS)
Maier, Rodrigo; Pereira, Stella; Pinto-Neto, Nelson; Siffert, Beatriz B.
2012-01-01
Bouncing models have been proposed by many authors as a completion of, or even as an alternative to, inflation for the description of the very early and dense Universe. However, most bouncing models contain a contracting phase from a very large and rarefied state, where dark energy might have had an important role as it has today in accelerating our large Universe. In that case, its presence can modify the initial conditions and evolution of cosmological perturbations, changing the known results already obtained in the literature concerning their amplitude and spectrum. In this paper, we assume the simplest and most appealing candidate for dark energy, the cosmological constant, and evaluate its influence on the evolution of cosmological perturbations during the contracting phase of a bouncing model, which also contains a scalar field with a potential allowing background solutions with pressure and energy density satisfying p=wɛ, w being a constant. An initial adiabatic vacuum state can be set at the end of domination by the cosmological constant, and an almost scale-invariant spectrum of perturbations is obtained for w≈0, which is the usual result for bouncing models. However, the presence of the cosmological constant induces oscillations and a running towards a tiny red-tilted spectrum for long-wavelength perturbations.
Damping constant estimation in magnetoresistive readers
NASA Astrophysics Data System (ADS)
Stankiewicz, Andrzej; Hernandez, Stephanie
2015-05-01
The damping constant is a key design parameter in magnetic reader design. Its value can be derived from bulk or sheet film ferromagnetic resonance (FMR) line width. However, dynamics of nanodevices is usually defined by presence of non-uniform modes. It triggers new damping mechanisms and produces stronger damping than expected from traditional FMR. This work proposes a device-level technique for damping evaluation, based on time-domain analysis of thermally excited stochastic oscillations. The signal is collected using a high bandwidth oscilloscope, by direct probing of a biased reader. Recorded waveforms may contain different noise signals, but free layer FMR is usually a dominating one. The autocorrelation function is a reflection of the damped oscillation curve, averaging out stochastic contributions. The damped oscillator formula is fitted to autocorrelation data, producing resonance frequency and damping constant values. Restricting lag range allows for mitigation of the impact of other phenomena (e.g., reader instability) on the damping constant. For a micromagnetically modeled reader, the technique proves to be much more accurate than the stochastic FMR line width approach. Application to actual reader waveforms yields a damping constant of ˜0.03.
Spray Gun With Constant Mixing Ratio
NASA Technical Reports Server (NTRS)
Simpson, William G.
1987-01-01
Conceptual mechanism mounted in handle of spray gun maintains constant ratio between volumetric flow rates in two channels leading to spray head. With mechanism, possible to keep flow ratio near 1:1 (or another desired ratio) over range of temperatures, orifice or channel sizes, or clogging conditions.
FATE, THE ENVIRONMENTAL FATE CONSTANTS INFORMATION DATABASE
An online database, FATE, has been developed for the interactive retrieval of kinetic and equilibrium constants that are needed for assessing the fate of chemicals in the environment. he database contains values for up to 12 parameters for each chemical. s of December 1991, FATE ...
Vacuum-Assisted, Constant-Force Exercise Device
NASA Technical Reports Server (NTRS)
Hansen, Christopher P.; Jensen, Scott
2006-01-01
The vacuum-assisted, constant-force exercise device (VAC-FED) has been proposed to fill a need for a safe, reliable exercise machine that would provide constant loads that could range from 20 to 250 lb (0.09 to 1.12 kN) with strokes that could range from 6 to 36 in. (0.15 to 0.91 m). The VAC-FED was originally intended to enable astronauts in microgravity to simulate the lifting of free weights, but it could just as well be used on Earth for simulated weight lifting and other constant-force exercises. Because the VAC-FED would utilize atmospheric/vacuum differential pressure instead of weights to generate force, it could weigh considerably less than either a set of free weights or a typical conventional exercise machine based on weights. Also, the use of atmospheric/ vacuum differential pressure to generate force would render the VAC-FED inherently safer, relative to free weights and to conventional exercise machines that utilize springs to generate forces. The overall function of the VAC-FED would be to generate a constant tensile force in an output cable, which would be attached to a bar, handle, or other exercise interface. The primary force generator in the VAC-FED would be a piston in a cylinder. The piston would separate a volume vented to atmosphere at one end of the cylinder from an evacuated volume at the other end of the cylinder (see figure). Hence, neglecting friction at the piston seals, the force generated would be nearly constant equal to the area of the piston multiplied by the atmospheric/vacuum differential pressure. In the vented volume in the cylinder, a direct-force cable would be looped around a pulley on the piston, doubling the stroke and halving the tension. One end of the direct-force cable would be anchored to a cylinder cap; the other end of the direct-force cable would be wrapped around a variable-ratio pulley that would couple tension to the output cable. As its name suggests, the variable-ratio pulley would contain a mechanism that
Yang-Baxter equations with two Planck constants
NASA Astrophysics Data System (ADS)
Levin, A.; Olshanetsky, M.; Zotov, A.
2016-01-01
We consider Yang-Baxter equations arising from its associative analog and study the corresponding exchange relations. They generate finite-dimensional quantum algebras which have the form of coupled {{GL}}(N) Sklyanin elliptic algebras. Then we proceed to a natural generalization of the Baxter-Belavin quantum R-matrix to the case {{Mat}}{(N,{{C}})}\\otimes 2\\otimes {{Mat}}{(M,{{C}})}\\otimes 2. It can be viewed as symmetric form of {{GL}}({NM}) R-matrix in the sense that the Planck constant and the spectral parameter enter (almost) symmetrically. Such type (symmetric) R-matrices are also shown to satisfy the Yang-Baxter like quadratic and cubic equations.
Confined Dirac fermions in a constant magnetic field
Jellal, Ahmed; Alhaidari, Abdulaziz D.; Bahlouli, Hocine
2009-07-15
We obtain an exact solution of the Dirac equation in (2+1) dimensions in the presence of a constant magnetic field normal to the plane together with a two-dimensional Dirac-oscillator potential coupling. The solution space consists of positive- and negative-energy solutions, each of which splits into two disconnected subspaces depending on the sign of an azimuthal quantum number k=0,{+-}1,{+-}2,... and whether the cyclotron frequency is larger or smaller than the oscillator frequency. The spinor wave function is written in terms of the associated Laguerre polynomials. For negative k, the relativistic energy spectrum is infinitely degenerate due to the fact that it is independent of k. We compare our results with already published work and point out the relevance of these findings to a systematic formulation of the relativistic quantum Hall effect in a confining potential.
Self-gravitating scalar breathers with a negative cosmological constant
NASA Astrophysics Data System (ADS)
Fodor, Gyula; Forgács, Péter; Grandclément, Philippe
2015-07-01
Breather-type (time-periodic and spatially localized) solutions with spherical symmetry are investigated in a massless scalar field theory coupled to Einstein's gravity with cosmological constant in d spatial dimensions imposing anti-de Sitter (AdS) asymptotics on space-time. Using a code constructed with the Kadath library that enables the use of spectral methods, the phase space of breather solutions is explored in detail for d =3 and d =4 . It is found that there are discrete families of solutions indexed by an integer and by their frequency. Using a time evolution code these AdS breathers are found to be stable for up to a critical central density, in analogy to boson stars. Using an analytical perturbative expansion small amplitude breathers are worked out for arbitrary dimensions d .
Exact Bremsstrahlung and effective couplings
NASA Astrophysics Data System (ADS)
Mitev, Vladimir; Pomoni, Elli
2016-06-01
We calculate supersymmetric Wilson loops on the ellipsoid for a large class of mathcal{N} = 2 SCFT using the localization formula of Hama and Hosomichi. From them we extract the radiation emitted by an accelerating heavy probe quark as well as the entanglement entropy following the recent works of Lewkowycz-Maldacena and Fiol-Gerchkovitz-Komargodski. Comparing our results with the mathcal{N} = 4 SYM ones, we obtain interpolating functions f ( g 2) such that a given mathcal{N} = 2 SCFT observable is obtained by replacing in the corresponding mathcal{N} = 4 SYM result the coupling constant by f ( g 2). These "exact effective couplings" encode the finite, relative renormalization between the mathcal{N} = 2 and the mathcal{N} = 4 gluon propagator and they interpolate between the weak and the strong coupling. We discuss the range of their applicability.
Freinkman, Elizaveta; Oh, Dong-Chan; Scott, Jarrod J.; Currie, Cameron R.; Clardy, Jon
2009-01-01
A new polyketide glycoside, bionectriol A (1), was produced by a fungal culture of Bionectria sp., which was isolated from a fungus garden of the fungus-growing ant Apterostigma dentigerum, in Costa Rica. The structure of bionectriol A was determined mainly through NMR and mass spectroscopic data, as well as UV and IR spectra. The relative configurations of the main chain, the pyranohexose, and the pentitol moiety were elucidated by 1H-1H coupling constants and ROESY NMR spectral analysis. PMID:20160864
DFT molecular modeling and NMR conformational analysis of a new longipinenetriolone diester
NASA Astrophysics Data System (ADS)
Cerda-García-Rojas, Carlos M.; Guerra-Ramírez, Diana; Román-Marín, Luisa U.; Hernández-Hernández, Juan D.; Joseph-Nathan, Pedro
2006-05-01
The structure and conformational behavior of the new natural compound (4 R,5 S,7 S,8 R,9 S,10 R,11 R)-longipin-2-en-7,8,9-triol-1-one 7-angelate-9-isovalerate (1) isolated from Stevia eupatoria, were studied by molecular modeling and NMR spectroscopy. A Monte Carlo search followed by DFT calculations at the B3LYP/6-31G* level provided the theoretical conformations of the sesquiterpene framework, which were in full agreement with results derived from the 1H- 1H coupling constant analysis.
Construction of Lines of Constant Density and Constant Refractive Index for Ternary Liquid Mixtures.
ERIC Educational Resources Information Center
Tasic, Aleksandar Z.; Djordjevic, Bojan D.
1983-01-01
Demonstrates construction of density constant and refractive index constant lines in triangular coordinate system on basis of systematic experimental determinations of density and refractive index for both homogeneous (single-phase) ternary liquid mixtures (of known composition) and the corresponding binary compositions. Background information,…
NASA Technical Reports Server (NTRS)
Anderson, Karl F. (Inventor)
1994-01-01
A constant current loop measuring system is provided for measuring a characteristic of an environment. The system comprises a first impedance positionable in the environment, a second impedance coupled in series with said first impedance and a parasitic impedance electrically coupled to the first and second impedances. A current generating device, electrically coupled in series with the first and second impedances, provides a constant current through the first and second impedances to produce first and second voltages across the first and second impedances, respectively, and a parasitic voltage across the parasitic impedance. A high impedance voltage measuring device measures a voltage difference between the first and second voltages independent of the parasitic voltage to produce a characteristic voltage representative of the characteristic of the environment.
Simplified coupling power model for fibers fusion
NASA Astrophysics Data System (ADS)
Saktioto, J.; Ali, J.; Fadhali, M.
2009-09-01
Fiber coupler fabrication used for an optical waveguide requires lossless power for an optimal application. The previous research coupled fibers were successfully fabricated by injecting hydrogen flow at 1 bar and fused slightly by unstable torch flame in the range of 800-1350°C. Optical parameters may vary significantly over wide range physical properties. Coupling coefficient and refractive index are estimated from the experimental result of the coupling ratio distribution from 1% to 75%. The change of geometrical fiber affects the normalized frequency V even for single mode fibers. V is derived and some parametric variations are performed on the left and right hand side of the coupling region. A partial power is modelled and derived using V, normalized lateral phase constant u, and normalized lateral attenuation constant, w through the second kind of modified Bessel function of the l order, which obeys the normal mode and normalized propagation constant b. Total power is maintained constant in order to comply with the energy conservation law. The power is integrated through V, u, and w over the pulling length of 7500 µm for 1-D. The core radius of a fiber significantly affects V and power partially at coupling region rather than wavelength and refractive index of core and cladding. This model has power phenomena in transmission and reflection for an optical switch and tunable filter.
Long range constant force profiling for measurement of engineering surfaces
NASA Astrophysics Data System (ADS)
Howard, L. P.; Smith, S. T.
1992-10-01
A new instrument bridging the gap between atomic force microscopes (AFMs) and stylus profiling instruments is described. The constant force profiler is capable of subnanometer resolution over a 15-μm vertical range with a horizontal traverse length of 50 mm. This long traverse length, coupled with the possibilities of utilizing standard radius, diamond measurement styli, make the force profiler more compatible with existing profiling instrument standards. The forces between the specimen and a diamond stylus tipped cantilever spring are sensed as displacements using a capacitance bridge. This displacement signal is then fed through a proportional plus integral controller to a high stability piezoelectric actuator to maintain a constant tip-to-sample force of approximately 100 nN. Much of the sensor head and traverse mechanism is made of Zerodur glass-ceramic to provide the thermal stability needed for long travel measurements. Profiles of a 30-nm silica step height standard and an 8.5-μm step etched on Zerodur are presented.
Shear rupture under constant normal stiffness boundary conditions
NASA Astrophysics Data System (ADS)
Bewick, R. P.; Kaiser, P. K.; Bawden, W. F.
2014-11-01
A grain based Distinct Element Method and its embedded Grain Based Method are used to simulate the fracturing processes leading to shear rupture zone creation in a calibrated massive (non-jointed) brittle rock specimen deformed in direct shear under constant normal stiffness boundary conditions. Under these boundary conditions, shear rupture zone creation relative to the shear stress versus applied horizontal displacement (load-displacement) curve occurs pre-peak, before the maximum peak shear strength is reached. This is found to be the result of a normal stress feedback process caused by the imposed shear displacement which couples increases in normal stress, due to rupture zone dilation, with shear stress, producing a complex normal-shear stress-path that reaches and then follows the rock's yield (strength) envelope. While the yield envelope is followed, the shear strength increases further and shear stress oscillations (repeated stress drops followed by re-strengthening periods) in the load-displacement curves occur due to fracture creation as the rupture zone geometry smoothens. Once the maximum peak strength is reached (after a series of shear stress oscillations) the largest stress drops occur as the ultimate or residual shear strength is approached. The simulation results provide insight into the fracturing process during rupture zone creation and improve the understanding of the shear stress versus applied horizontal displacement response, as well as the stick-slip behaviour of shear rupture zones that are being created under constant normal stiffness boundary conditions.
Brane induced gravity, its ghost and the cosmological constant problem
Hassan, S.F.; Strauss, Mikael von; Hofmann, Stefan E-mail: stefan.hofmann@physik.lmu.de
2011-01-01
''Brane Induced Gravity'' is regarded as a promising framework for addressing the cosmological constant problem, but it also suffers from a ghost instability for parameter values that make it phenomenologically viable. We carry out a detailed analysis of codimension > 2 models employing gauge invariant variables in a flat background approximation. It is argued that using instead a curved background sourced by the brane would not resolve the ghost issue, unless a very specific condition is satisfied (if satisfiable at all). As for other properties of the model, from an explicit analysis of the 4-dimensional graviton propagator we extract a mass, a decay width and a momentum dependent modification of the gravitational coupling for the spin 2 mode. In the flat space approximation, the mass of the problematic spin 0 ghost is instrumental in filtering out a brane cosmological constant. The mass replaces a background curvature that would have had the same function. The optical theorem is used to demonstrate the suppression of graviton leakage into the uncompactified bulk. Then, we derive the 4-dimensional effective action for gravity and show that general covariance is spontaneously broken by the bulk-brane setup. This provides a natural realization of the gravitational Higgs mechanism. We also show that the addition of extrinsic curvature dependent terms has no bearing on linearized brane gravity.
Non-minimal coupling in Higgs–Yukawa model with asymptotically safe gravity
NASA Astrophysics Data System (ADS)
Oda, Kin-ya; Yamada, Masatoshi
2016-06-01
We study the fixed-point structure of the Higgs–Yukawa model, with its scalar being non-minimally coupled to the asymptotically safe gravity, using the functional renormalization group. We have obtained the renormalization group equations for the cosmological and Newton constants, the scalar mass squared and quartic coupling constant, and the Yukawa and non-minimal coupling constants, taking into account all the scalar, fermion, and graviton loops. We find that switching on the fermionic quantum fluctuations makes the non-minimal coupling constant irrelevant around the Gaussian-matter fixed point with asymptotically safe gravity.
Phototransformation Rate Constants of PAHs Associated with Soot Particles
Kim, Daekyun; Young, Thomas M.; Anastasio, Cort
2013-01-01
Photodegradation is a key process governing the residence time and fate of polycyclic aromatic hydrocarbons (PAHs) in particles, both in the atmosphere and after deposition. We have measured photodegradation rate constants of PAHs in bulk deposits of soot particles illuminated with simulated sunlight. The photodegradation rate constants at the surface (k0p), the effective diffusion coefficients (Deff), and the light penetration depths (z0.5) for PAHs on soot layers of variable thickness were determined by fitting experimental data with a model of coupled photolysis and diffusion. The overall disappearance rates of irradiated low molecular weight PAHs (with 2-3 rings) on soot particles were influenced by fast photodegradation and fast diffusion kinetics, while those of high molecular weight PAHs (with 4 or more rings) were apparently controlled by either the combination of slow photodegradation and slow diffusion kinetics or by very slow diffusion kinetics alone. The value of z0.5 is more sensitive to the soot layer thickness than the k0p value. As the thickness of the soot layer increases, the z0.5 values increase, but the k0p values are almost constant. The effective diffusion coefficients calculated from dark experiments are generally higher than those from the model fitting method for illumination experiments. Due to the correlation between k0p and z0.5 in thinner layers, Deff should be estimated by an independent method for better accuracy. Despite some limitations of the model used in this study, the fitted parameters were useful for describing empirical results of photodegradation of soot-associated PAHs. PMID:23247292
Henry's Law Constant of Organic Nitriles Measured with GC-FID
NASA Astrophysics Data System (ADS)
Brewer, B.; Gangoda, M.; Lee, S.
2012-12-01
Nitriles are important atmospheric VOCs that paly key roles in the atmospheric nitrogen cycle and secondary aerosol formation. Nitriles and their oxidation products also have serious health effects and thus are important air pollutants. Henry's law constant is an important physical and chemical parameter to determine how gas phase species participate into gas-to-particle conversion and cloud formation and affect human health. Yet, measurements of Henry's law constants of nitriles are entirely lacking. We have developed a simple measurement technique to detect Henry's law constants of organic compounds using gas chromatography flame ionization detector (GC-FID) coupled with a bubble column. In this presentation, we will show Henry's law constants of a number of atmospherically relevant organic nitrile compounds and their temperature dependence.
Gavela, M.B.; Hernández, D.; Honorez, L. Lopez; Mena, O.; Rigolin, S. E-mail: d.hernandez@uam.es E-mail: omena@ific.uv.es
2009-07-01
The two dark sectors of the universe—dark matter and dark energy—may interact with each other. Background and linear density perturbation evolution equations are developed for a generic coupling. We then establish the general conditions necessary to obtain models free from non-adiabatic instabilities. As an application, we consider a viable universe in which the interaction strength is proportional to the dark energy density. The scenario does not exhibit ''phantom crossing'' and is free from instabilities, including early ones. A sizeable interaction strength is compatible with combined WMAP, HST, SN, LSS and H(z) data. Neutrino mass and/or cosmic curvature are allowed to be larger than in non-interacting models. Our analysis sheds light as well on unstable scenarios previously proposed.
Wheatley, J.C.; Swift, G.W.; Migliori, A.
1983-10-04
An apparatus and method for determining acoustic power density level and its direction in a fluid using a single sensor are disclosed. The preferred embodiment of the apparatus, which is termed a thermoacoustic couple, consists of a stack of thin, spaced apart polymeric plates, selected ones of which include multiple bimetallic thermocouple junctions positioned along opposite end edges thereof. The thermocouple junctions are connected in series in the nature of a thermopile, and are arranged so as to be responsive to small temperature differences between the opposite edges of the plates. The magnitude of the temperature difference, as represented by the magnitude of the electrical potential difference generated by the thermopile, is found to be directly related to the level of acoustic power density in the gas.
Distributed coupling complexity in a weakly coupled oscillatory network with associative properties
NASA Astrophysics Data System (ADS)
Kostorz, Kathrin; Hölzel, Robert W.; Krischer, Katharina
2013-08-01
We present a novel architecture of an oscillatory neural network capable of performing pattern recognition tasks. Two established strategies for obtaining associative properties in oscillatory networks invoke either a physical, time constant or a global, dynamical all-to-all coupling. Our network distributes the complexity of the coupling between the spatial and the temporal domain. Instead of {O}(N^2) physical connections or a global connection with {O}(N^2) frequency components, each of the N oscillators receives an individual coupling signal which is composed of N - 1 frequency components. We demonstrate that such a network can be built with analog electronic oscillators and possesses reliable pattern recognition properties. Theoretical analysis shows that the scalability is in fact superior to the dynamic global coupling approach, while its physical complexity is greatly reduced compared to the individual time constant coupling.
An alternate side coupled structure for the Fermilab LINAC upgrade
Jurgens, T.G.; Kerns, Q.A.; Fritz, J.R.; May, M.A.
1988-10-01
An alternate side coupled structure (SCS) is being investigated. Comparisons are made to the traditional SCS. Mechanical comparisons include the relative cost and ease of fabrication. This discussion also addresses the use of CNC machining. Electrical comparisons include field distributions and coupling constants. Measured and numerical data are presented. The coupling constant of the alternate SCS is adjusted by independently changing either the separation of the coupling and accelerating cavity centers or the length of the slot. These two parameters are not independent in the traditional SCS design. 4 refs., 5 figs
Hyperscaling violation and the shear diffusion constant
NASA Astrophysics Data System (ADS)
Kolekar, Kedar S.; Mukherjee, Debangshu; Narayan, K.
2016-09-01
We consider holographic theories in bulk (d + 1)-dimensions with Lifshitz and hyperscaling violating exponents z , θ at finite temperature. By studying shear gravitational modes in the near-horizon region given certain self-consistent approximations, we obtain the corresponding shear diffusion constant on an appropriately defined stretched horizon, adapting the analysis of Kovtun, Son and Starinets. For generic exponents with d - z - θ > - 1, we find that the diffusion constant has power law scaling with the temperature, motivating us to guess a universal relation for the viscosity bound. When the exponents satisfy d - z - θ = - 1, we find logarithmic behaviour. This relation is equivalent to z = 2 +deff where deff =di - θ is the effective boundary spatial dimension (and di = d - 1 the actual spatial dimension). It is satisfied by the exponents in hyperscaling violating theories arising from null reductions of highly boosted black branes, and we comment on the corresponding analysis in that context.
BOREAS RSS-17 Dielectric Constant Profile Measurements
NASA Technical Reports Server (NTRS)
Hall, Forrest G. (Editor); Nickeson, Jaime (Editor); McDonald, Kyle C.; Zimmerman, Reiner; Way, JoBea
2000-01-01
The BOREAS RSS-17 team acquired and analyzed imaging radar data from the ESA's ERS-1 over a complete annual cycle at the BOREAS sites in Canada in 1994 to detect shifts in radar backscatter related to varying environmental conditions. This data set consists of dielectric constant profile measurements from selected trees at various BOREAS flux tower sites. The relative dielectric constant was measured at C-band (frequency = 5 GHz) as a function of depth into the trunk of three trees at each site, Measurements were made during April 1994 with an Applied Microwave Corporation field PDP fitted with a 0.358-cm (0.141-inch) diameter coaxial probe tip. The data are available in tabular ASCII files. The data files are available on a CD-ROM (see document number 20010000884), or from the Oak Ridge National Laboratory (ORNL) Distributed Active Archive Center (DAAC).
Some Dynamical Effects of the Cosmological Constant
NASA Astrophysics Data System (ADS)
Axenides, M.; Floratos, E. G.; Perivolaropoulos, L.
Newton's law gets modified in the presence of a cosmological constant by a small repulsive term (antigravity) that is proportional to the distance. Assuming a value of the cosmological constant consistent with the recent SnIa data (Λ~=10-52 m-2), we investigate the significance of this term on various astrophysical scales. We find that on galactic scales or smaller (less than a few tens of kpc), the dynamical effects of the vacuum energy are negligible by several orders of magnitude. On scales of 1 Mpc or larger however we find that the vacuum energy can significantly affect the dynamics. For example we show that the velocity data in the local group of galaxies correspond to galactic masses increased by 35% in the presence of vacuum energy. The effect is even more important on larger low density systems like clusters of galaxies or superclusters.
Superintegrable systems on spaces of constant curvature
NASA Astrophysics Data System (ADS)
Gonera, Cezary; Kaszubska, Magdalena
2014-07-01
Construction and classification of two-dimensional (2D) superintegrable systems (i.e. systems admitting, in addition to two global integrals of motion guaranteeing the Liouville integrability, the third global and independent one) defined on 2D spaces of constant curvature and separable in the so-called geodesic polar coordinates are presented. The method proposed is applicable to any value of curvature including the case of Euclidean plane, sphere and hyperbolic plane. The main result is a generalization of Bertrand's theorem on 2D spaces of constant curvature and covers most of the known separable and superintegrable models on such spaces (in particular, the so-called Tremblay-Turbine-Winternitz (TTW) and Post-Winternitz (PW) models which have recently attracted some interest).
Variable energy constant current accelerator structure
Anderson, O.A.
1988-07-13
A variable energy, constant current ion beam accelerator structure is disclosed comprising an ion source capable of providing the desired ions, a pre-accelerator for establishing an initial energy level, a matching/pumping module having means for focusing means for maintaining the beam current, and at least one main accelerator module for continuing beam focus, with means capable of variably imparting acceleration to the beam so that a constant beam output current is maintained independent of the variable output energy. In a preferred embodiment, quadrupole electrodes are provided in both the matching/pumping module and the one or more accelerator modules, and are formed using four opposing cylinder electrodes which extend parallel to the beam axis and are spaced around the beam at 90/degree/ intervals with opposing electrodes maintained at the same potential. 12 figs., 3 tabs.
Molecular dynamics at constant temperature and pressure
NASA Astrophysics Data System (ADS)
Toxvaerd, S.
1993-01-01
Algorithms for molecular dynamics (MD) at constant temperature and pressure are investigated. The ability to remain in a regular orbit in an intermittent chaotic regime is used as a criterion for long-time stability. A simple time-centered algorithm (leap frog) is found to be the most stable of the commonly used algorithms in MD. A model of N one-dimensional dimers with a double-well intermolecular potential, for which the distribution functions at constant temperature T and pressure P can be calculated, is used to investigate MD-NPT dynamics. A time-centered NPT algorithm is found to sample correctly and to be very robust with respect to volume scaling.
Dielectric Constant Measurements for Characterizing Lunar Soils
NASA Technical Reports Server (NTRS)
Anderson, Robert C.; Buehler, M.; Seshadri, S.; Kuhlman, G.; Schaap, M.
2005-01-01
The return to the Moon has ignited the need to characterize the lunar regolith using fast, reliable in-situ methods. Characterizing the physical properties of the rocks and soils can be very difficult because of the many complex parameters that influence the measurements. In particular, soil electrical property measurements are influenced by temperature, mineral type, grain size, porosity, and soil conductivity. Determining the dielectric constant of lunar materials may be very important in providing quick characterization of surface deposits, especially for the Moon. A close examination of the lunar regolith samples collected by the Apollo astronauts indicates that the rocks and soils on the Moon are dominated by silicates and oxides. In this presentation, we will show that determining the dielectric constant measurements can provide a simple, quick detection method for minerals that contain titanium, iron, and water. Their presence is manifest by an unusually large imaginary permittivity.
On determining dose rate constants spectroscopically
Rodriguez, M.; Rogers, D. W. O.
2013-01-15
Purpose: To investigate several aspects of the Chen and Nath spectroscopic method of determining the dose rate constants of {sup 125}I and {sup 103}Pd seeds [Z. Chen and R. Nath, Phys. Med. Biol. 55, 6089-6104 (2010)] including the accuracy of using a line or dual-point source approximation as done in their method, and the accuracy of ignoring the effects of the scattered photons in the spectra. Additionally, the authors investigate the accuracy of the literature's many different spectra for bare, i.e., unencapsulated {sup 125}I and {sup 103}Pd sources. Methods: Spectra generated by 14 {sup 125}I and 6 {sup 103}Pd seeds were calculated in vacuo at 10 cm from the source in a 2.7 Multiplication-Sign 2.7 Multiplication-Sign 0.05 cm{sup 3} voxel using the EGSnrc BrachyDose Monte Carlo code. Calculated spectra used the initial photon spectra recommended by AAPM's TG-43U1 and NCRP (National Council of Radiation Protection and Measurements) Report 58 for the {sup 125}I seeds, or TG-43U1 and NNDC(2000) (National Nuclear Data Center, 2000) for {sup 103}Pd seeds. The emitted spectra were treated as coming from a line or dual-point source in a Monte Carlo simulation to calculate the dose rate constant. The TG-43U1 definition of the dose rate constant was used. These calculations were performed using the full spectrum including scattered photons or using only the main peaks in the spectrum as done experimentally. Statistical uncertainties on the air kerma/history and the dose rate/history were Less-Than-Or-Slanted-Equal-To 0.2%. The dose rate constants were also calculated using Monte Carlo simulations of the full seed model. Results: The ratio of the intensity of the 31 keV line relative to that of the main peak in {sup 125}I spectra is, on average, 6.8% higher when calculated with the NCRP Report 58 initial spectrum vs that calculated with TG-43U1 initial spectrum. The {sup 103}Pd spectra exhibit an average 6.2% decrease in the 22.9 keV line relative to the main peak when
Pole placement with constant gain output feedback
NASA Technical Reports Server (NTRS)
Sridhar, B.; Lindorff, D. P.
1972-01-01
Given a linear time invariant multivariable system with m inputs and p outputs, it was shown that p closed loop poles of the system can be preassigned arbitrarily using constant gain output feedback provided (A circumflex, B circumflex) is controllable. These data show that if (A circumflex, B circumflex, C circumflex) is controllable and observable, and Rank B circumflex = m, Rank C circumflex = p, then max (m,p) poles of the system can be assigned arbitarily using constant gain output feedback. Further, it is shown that in some cases more than max (m,p) poles can be arbitrarily assigned. A least square design technique is outlined to approximate the desired pole locations when it is not possible to place all the poles.
Dynamical Cosmological Constant in R 3 Gravity
NASA Astrophysics Data System (ADS)
Zare, Nasser; Fathi, Mohsen
2015-03-01
In this paper, we go through the famous f( R) theories of gravity, but keeping a peculiar one, namely R 3 modification. Moreover, instead of a coordinate free cosmological parameter, we take it to be a function of time. Having all these stuff, we investigate the notions of standard cosmology model, in the context of R 3 modification to general relativity, and in various regimes, we study the dynamical cosmological constant.
Potentiometric determination of aminal stability constants.
Taylor, P D
1995-02-01
Potentiometric titration was used to determine the logarithms of the stepwise equilibrium constants for the species formed between morpholine and formaldehyde in aqueous solution, ionic strength 0.5 and 2.5M (KCl) at 25 degrees C. The instrumental and computational techniques developed for metal-ligand stability constant determination were applied. Formaldehyde is equivalent to the metal-ion and is represented by M while neutral morpholine is equivalent to the ligand and is represented by L. The stability constants of the following equilibria were determined by non-linear regression (figures in parentheses are at ionic strength 2.5 M KCl): M + L left arrow over right arrow ML (hemi-aminal) logK(1) = 2.90 +/- 0.02 (2.980 +/- 0.004); ML + L left arrow over right arrow ML(2) (bis-aminal); log K(2) = 1.3 +/- 0.2 (1.41 +/- 0.07); MLH left arrow over right arrow ML + H(+) (protonated hemi-aminal) pK(a) = 5.87 +/- 0.01 (6.411 +/- 0.005); ML(2)H left arrow over right arrow ML(2) + H(+) (protonated bis-aminal) pK(a) = (7.6 +/- 0.2). the pK(a) of the protonated bis-aminal could only be determined at the higher ionic strength. The results are in good agreement with reported values determined using the classic formol titration. The automated titration system acquired the full time course of the pH change upon each titrant addition allowing a kinetic analysis to be performed as well as an equilibrium analysis. The forward and reverse rate constants for M + L left arrow over right arrow ML were 0.77M(-1) sec(-1) and 8.1 x 10(-4) sec(-1). respectively. PMID:18966223
Bose-Einstein condensation at constant temperature
NASA Astrophysics Data System (ADS)
Erhard, M.; Schmaljohann, H.; Kronjäger, J.; Bongs, K.; Sengstock, K.
2004-09-01
We present an experimental approach to Bose-Einstein condensation by increasing the particle number of the system at almost constant temperature. In particular, the emergence of a new condensate is observed in multicomponent F=1 spinor condensates of Rb87 . Furthermore, we develop a simple rate-equation model for multicomponent Bose-Einstein condensate thermodynamics at finite temperature which well reproduces the measured effects.
Mars Pathfinder Project: Planetary Constants and Models
NASA Technical Reports Server (NTRS)
Vaughan, Robin
1995-01-01
This document provides a common set of astrodynamic constants and planetary models for use by the Mars Pathfinder Project. It attempts to collect in a single reference all the quantities and models in use across the project during development and for mission operations. These models are central to the navigation and mission design functions, but they are also used in other aspects of the project such as science observation planning and data reduction.
Constant-complexity stochastic simulation algorithm with optimal binning
Sanft, Kevin R.; Othmer, Hans G.
2015-08-21
At the molecular level, biochemical processes are governed by random interactions between reactant molecules, and the dynamics of such systems are inherently stochastic. When the copy numbers of reactants are large, a deterministic description is adequate, but when they are small, such systems are often modeled as continuous-time Markov jump processes that can be described by the chemical master equation. Gillespie’s Stochastic Simulation Algorithm (SSA) generates exact trajectories of these systems, but the amount of computational work required for each step of the original SSA is proportional to the number of reaction channels, leading to computational complexity that scales linearly with the problem size. The original SSA is therefore inefficient for large problems, which has prompted the development of several alternative formulations with improved scaling properties. We describe an exact SSA that uses a table data structure with event time binning to achieve constant computational complexity with respect to the number of reaction channels for weakly coupled reaction networks. We present a novel adaptive binning strategy and discuss optimal algorithm parameters. We compare the computational efficiency of the algorithm to existing methods and demonstrate excellent scaling for large problems. This method is well suited for generating exact trajectories of large weakly coupled models, including those that can be described by the reaction-diffusion master equation that arises from spatially discretized reaction-diffusion processes.
Dielectric Constant of Suspensions of Blood Cells
NASA Astrophysics Data System (ADS)
Mendelson, Kenneth; Ackmann, James
1996-03-01
Measurements of the complex dielectric constant of suspensions of blood cells have recently been reported by Ackmann, et al.(J. J. Ackmann, et al., Ann. Biomed. Eng. 24), 58 (1996). At frequencies below 100 kHz, the real part of the dielectric constant (ɛ') goes through a maximum at a blood cell volume fraction of about 70%. Effective medium approximations do not agree well with this behavior. As a more realistic model, we are studying the grain consolidation model of Roberts and Schwartz(J. N. Roberts and L. M. Schwartz, Phys. Rev. B 31), 5990 (1985). We have used a finite element method to calculate the dielectric constant of this model for a cubic array of spheres. The simulations agree remarkably well with experiment. They suggest, however, that ɛ' may be showing oscillations rather than a simple maximum. Comparison of the simulated and experimental points suggests that this is not an artifact of the periodic array used in the model. Furthermore the simulations indicate that the maximum (or oscillations) disappears at low conductivities of the suspending fluid.
What is Fine-structure Constant?
NASA Astrophysics Data System (ADS)
Goradia, Shantilal
2008-10-01
Equation in [1] α>= 1/ ln λ, linking fine-structure constant and cosmological constant derived by using S = k ln W, the total number of microstates used (W) is 10^60, justified based on a unique age tag attached to each Planck time. The OPEN and CLOSED states of the particle's mouth illustrated in [1] could be two different types of entropic repositioning pulses, say attractive and repulsive. They need not be confused as affecting the number of microstates. The characteristics of a microstate need not change the number of microstates. Mathematically then, W = N! / n!(N-n)!; where N = 10^60 and n =1; giving W = 10^60, used in [1]. There are reasons to consider each Planck time as unique microstate based on its unique age. While investigating the proposal in terms of other theories, one has to be to keep in mind that the knowledge that created one problem cannot solve another. Refer to [1] Goradia, Shantilal, ``What is Fine-structure Constant?'' http://www.arXiv.org/pdf/physics/0210040v3.
A constant current source for extracellular microiontophoresis.
Walker, T; Dillman, N; Weiss, M L
1995-12-01
A sophisticated constant-current source suitable for extracellular microiontophoresis of tract-tracing substances, such as Phaseolus vulgaris leucoagglutinin, Biocytin or Fluoro-Gold, is described. This design uses a flyback switched-mode power supply to generate controllable high-voltage and operational amplifier circuitry to regulate current and provide instrumentation. Design features include a fast rise time, +/- 2000 V supply (stable output in < 250 ms), simultaneous load current and voltage monitoring, and separate pumping and holding current settings. Three features of this constant-current source make it especially useful for extracellular microiontophoresis. First, the output voltage monitor permits one to follow changes in the microelectrode resistance during current injection. Second, the voltage-limit (or out-of-compliance) indicator circuitry will sound an alarm when the iontophoretic pump is unable to generate the desired current, such as when the micropipette is blocked. Third, the high-compliance voltage power supply insures up to +/- 20 microA of current through 100 M omega resistance. This device has proven itself to be a reliable constant-current source for extracellular microiontophoresis in the laboratory. PMID:8788057
Bouncing Models with a Cosmological Constant
NASA Astrophysics Data System (ADS)
Pinto-Neto, Nelson; Siffert, Beatriz B.; Maier, Rodrigo; Pereira, Stella
2011-06-01
Most bouncing models contain a contracting phase from a very large and rarefied state, where dark energy might have had an important role. If this is that case, the presence of dark energy can modify the initial conditions and evolution of cosmological perturbations, changing the known results already obtained in the literature concerning their amplitude and spectrum. In this work, we assume the simplest and most appealing candidate for dark energy, the cosmological constant, and study its influence on the evolution of cosmological perturbations during the contracting phase of a bouncing model, containing also a perfect fluid with constant equation of state parameter w. We show that, due to the vacuum state choice we have to make when a cosmological constant is present, the spectrum of the perturbations are substantially altered. We conclude that, in this case, the presence of a stiff matter fluid in the contracting phase is needed in order to have a scale invariant spectrum of perturbations in the expanding phase.
Thermodynamic binding constants for gallium transferrin
Harris, W.R.; Pecoraro, V.L.
1983-01-18
Gallium-67 is widely used as an imaging agent for tumors and inflammatory abscesses. It is well stablished that Ga/sup 3 +/ travels through the circulatory system bound to the serum iron transport protein transferrin and that this protein binding is an essential step in tumor localization. However, there have been conflicting reports on the magnitude of the gallium-transferrin binding constants. Therefore, thermodynamic binding constants for gallium complexation at the two specific metal binding sites of human serum transferrin at pH 7.4 and 5 mM NaHCO/sub 3/ have been determined by UV difference spectroscopy. The conditional constants calculated for 27 mM NaHCO/sub 3/ are log K/sub 1/* = 20.3 and log K/sub 2/* = 19.3. These results are discussed in relation to the thermodynamics of transferrin binding of Fe/sup 3 +/ and to previous reports on gallium binding. The strength of transferrin complexation is also compared to that of a series of low molecular weight ligands by using calculated pM values (pM = -log (Ga(H/sub 2/O)/sub 6/)) to express the effective binding strength at pH 7.4.
Planck Constant Determination from Power Equivalence
NASA Astrophysics Data System (ADS)
Newell, David B.
2000-04-01
Equating mechanical to electrical power links the kilogram, the meter, and the second to the practical realizations of the ohm and the volt derived from the quantum Hall and the Josephson effects, yielding an SI determination of the Planck constant. The NIST watt balance uses this power equivalence principle, and in 1998 measured the Planck constant with a combined relative standard uncertainty of 8.7 x 10-8, the most accurate determination to date. The next generation of the NIST watt balance is now being assembled. Modification to the experimental facilities have been made to reduce the uncertainty components from vibrations and electromagnetic interference. A vacuum chamber has been installed to reduce the uncertainty components associated with performing the experiment in air. Most of the apparatus is in place and diagnostic testing of the balance should begin this year. Once a combined relative standard uncertainty of one part in 10-8 has been reached, the power equivalence principle can be used to monitor the possible drift in the artifact mass standard, the kilogram, and provide an accurate alternative definition of mass in terms of fundamental constants. *Electricity Division, Electronics and Electrical Engineering Laboratory, Technology Administration, U.S. Department of Commerce. Contribution of the National Institute of Standards and Technology, not subject to copyright in the U.S.
NASA Astrophysics Data System (ADS)
Lischner, Johannes; Bazhirov, Timur; MacDonald, Allan H.; Cohen, Marvin L.; Louie, Steven G.
2015-01-01
We present first-principles calculations of the coupling of quasiparticles to spin fluctuations in iron selenide and discuss which types of superconducting instabilities this coupling gives rise to. We find that strong antiferromagnetic stripe-phase spin fluctuations lead to large coupling constants for superconducting gaps with s± symmetry, but these coupling constants are significantly reduced by other spin fluctuations with small wave vectors. An accurate description of this competition and an inclusion of band-structure and Stoner parameter renormalization effects lead to a value of the coupling constant for an s±-symmetric gap which can produce a superconducting transition temperature consistent with experimental measurements.
Constant mean curvature foliations in cosmological spacetimes.
NASA Astrophysics Data System (ADS)
Rendall, A. D.
1996-11-01
Foliations by constant mean curvature hypersurfaces provide a possibility of defining a preferred time coordinate in general relativity. In the following various conjectures are made about the existence of foliations of this kind in spacetimes satisfying the strong energy condition and possessing compact Cauchy hypersurfaces. Recent progress on proving these conjectures under supplementary assumptions is reviewed. The method of proof used is explained and the prospects for generalizing it discussed. The relations of these questions to cosmic censorship and the closed universe recollapse conjecture are pointed out.
Noncommutative approach to the cosmological constant problem
Garattini, Remo; Nicolini, Piero
2011-03-15
In this paper, we study the cosmological constant emerging from the Wheeler-DeWitt equation as an eigenvalue of the related Sturm-Liouville problem. We employ Gaussian trial functionals and we perform a mode decomposition to extract the transverse-traceless component, namely, the graviton contribution, at one loop. We implement a noncommutative-geometry-induced minimal length to calculate the number of graviton modes. As a result, we find regular graviton fluctuation energies for the Schwarzschild, de Sitter, and anti-de Sitter backgrounds. No renormalization scheme is necessary to remove infinities, in contrast to what happens in conventional approaches.
The Boltzmann constant from a snifter
NASA Astrophysics Data System (ADS)
Tyukodi, B.; Sárközi, Zs; Néda, Z.; Tunyagi, A.; Györke, E.
2012-03-01
Evaporation of a small glass of ethylic alcohol is studied both experimentally and through an elementary thermal physics approach. For a cylindrical beaker and no air flow in the room, a simple quadratic relation is found between the evaporation time and the mass of evaporated liquid. This problem and the obtained results offer excellent possibilities for simple student experiments and for testing basic principles of thermal physics. As an example, we use the obtained results for estimating the value of the Boltzmann constant from evaporation experiments.
Radiation balances and the solar constant
NASA Technical Reports Server (NTRS)
Crommelynck, D.
1981-01-01
The radiometric concepts are defined in order to consider various types of radiation balances and relate them to the diabetic form of the energy balance. Variability in space and time of the components of the radiation field are presented. A specific concept for sweeping which is tailored to the requirements is proposed. Finally, after establishing the truncated character of the present knowledge of the radiation balance. The results of the last observations of the solar constant are given. Ground and satellite measurement techniques are discussed.
The fine structure constant and habitable planets
NASA Astrophysics Data System (ADS)
Sandora, McCullen
2016-08-01
We use the existence of habitable planets to impose anthropic requirements on the fine structure constant, α. To this effect, we present two considerations that restrict its value to be very near the one observed. The first, that the end product of stellar fusion is iron and not one of its neighboring elements, restricts α‑1 to be 145± 50. The second, that radiogenic heat in the Earth's interior remains adequately productive for billions of years, restricts it to be 145±9. A connection with the grand unified theory window is discussed, effectively providing a route to probe ultra-high energy physics with upcoming advances in planetary science.
Radiation balances and the solar constant
NASA Astrophysics Data System (ADS)
Crommelynck, D.
1981-07-01
The radiometric concepts are defined in order to consider various types of radiation balances and relate them to the diabetic form of the energy balance. Variability in space and time of the components of the radiation field are presented. A specific concept for sweeping which is tailored to the requirements is proposed. Finally, after establishing the truncated character of the present knowledge of the radiation balance. The results of the last observations of the solar constant are given. Ground and satellite measurement techniques are discussed.
TASI Lectures on the cosmological constant
Bousso, Raphael; Bousso, Raphael
2007-08-30
The energy density of the vacuum, Lambda, is at least 60 orders of magnitude smaller than several known contributions to it. Approaches to this problem are tightly constrained by data ranging from elementary observations to precision experiments. Absent overwhelming evidence to the contrary, dark energy can only be interpreted as vacuum energy, so the venerable assumption that Lambda=0 conflicts with observation. The possibility remains that Lambda is fundamentally variable, though constant over large spacetime regions. This can explain the observed value, but only in a theory satisfying a number of restrictive kinematic and dynamical conditions. String theory offers a concrete realization through its landscape of metastable vacua.
Optical constants of minerals and rocks.
Aronson, J R; Strong, P F
1975-12-01
Lorentz line parameters (and estimates of their standard deviations) have been empirically derived from measured reflectance data for muscovite mica, an anorthosite, a diopsidic pyroxenite, an almandite-pyrope garnet, and a soda lime glass. These parameters provide a useful starting point for computer calculations requiring optical constants as a function of frequency and are therefore given here. A novel method of fitting the reflectance data by least squares is described in detail, as is the statistical procedure for estimating the standard deviations of the parameters found. PMID:20155132
The ab initio potential energy surface and spectroscopic constants of HOCl
NASA Astrophysics Data System (ADS)
Koput, Jacek; Peterson, Kirk A.
1998-02-01
The potential energy surface of hypochlorous acid, HOCl, has been determined from large-scale ab initio calculations using the coupled-cluster method CCSD(T), with basis sets of quadruple- and quintuple-zeta quality. The effect of core-electron correlation on the calculated structural parameters has been investigated. The vibrational-rotational energy levels of the three isotopic species of HOCl have then been calculated using the variational method and have been further characterized by the spectroscopic constants determined using the perturbational approach. The spectroscopic constants determined, are found to be in excellent agreement with experimental data.
Deflation of the cosmological constant associated with inflation and dark energy
NASA Astrophysics Data System (ADS)
Geng, Chao-Qiang; Lee, Chung-Chi
2016-06-01
In order to solve the fine-tuning problem of the cosmological constant, we propose a simple model with the vacuum energy non-minimally coupled to the inflaton field. In this model, the vacuum energy decays to the inflaton during pre-inflation and inflation eras, so that the cosmological constant effectively deflates from the Planck mass scale to a much smaller one after inflation and plays the role of dark energy in the late-time of the universe. We show that our deflationary scenario is applicable to arbitrary slow-roll inflation models. We also take two specific inflation potentials to illustrate our results.
NASA Technical Reports Server (NTRS)
Lotz, R.; Crandall, S. H.
1973-01-01
The fundamental equation of statistical energy analysis (SEA) states that the average power flow between two coupled vibrating systems is proportional to the difference in their average modal energies. Under certain circumstances it is possible to estimate the proportionality constant by modifying system boundary conditions on the separated systems and calculating or measuring changes in the systems. Newland's estimate, based upon blocking part of the system, is reexamined, and limitations are discussed. Three alternative methods which circumvent blocking are presented. These were applied to predict power flow in experiments on coupled beams and on coupled plates wherein power flow through the coupling was measured directly as a product of force times velocity. The measurements support the fundamental SEA relation, including the null power point where the average modal energies are equal.
Variable energy constant current accelerator structure
Anderson, Oscar A.
1990-01-01
A variable energy, constant current ion beam accelerator structure is disclosed comprising an ion source capable of providing the desired ions, a pre-accelerator for establishing an initial energy level, a matching/pumping module having means for focusing means for maintaining the beam current, and at least one main accelerator module for continuing beam focus, with means capable of variably imparting acceleration to the beam so that a constant beam output current is maintained independent of the variable output energy. In a preferred embodiment, quadrupole electrodes are provided in both the matching/pumping module and the one or more accelerator modules, and are formed using four opposing cylinder electrodes which extend parallel to the beam axis and are spaced around the beam at 90.degree. intervals with opposing electrodes maintained at the same potential. Adjacent cylinder electrodes of the quadrupole structure are maintained at different potentials to thereby reshape the cross section of the charged particle beam to an ellipse in cross section at the mid point along each quadrupole electrode unit in the accelerator modules. The beam is maintained in focus by alternating the major axis of the ellipse along the x and y axis respectively at adjacent quadrupoles. In another embodiment, electrostatic ring electrodes may be utilized instead of the quadrupole electrodes.
Constant Domain-regulated Antibody Catalysis*
Sapparapu, Gopal; Planque, Stephanie; Mitsuda, Yukie; McLean, Gary; Nishiyama, Yasuhiro; Paul, Sudhir
2012-01-01
Some antibodies contain variable (V) domain catalytic sites. We report the superior amide and peptide bond-hydrolyzing activity of the same heavy and light chain V domains expressed in the IgM constant domain scaffold compared with the IgG scaffold. The superior catalytic activity of recombinant IgM was evident using two substrates, a small model peptide that is hydrolyzed without involvement of high affinity epitope binding, and HIV gp120, which is recognized specifically by noncovalent means prior to the hydrolytic reaction. The catalytic activity was inhibited by an electrophilic phosphonate diester, consistent with a nucleophilic catalytic mechanism. All 13 monoclonal IgMs tested displayed robust hydrolytic activities varying over a 91-fold range, consistent with expression of the catalytic functions at distinct levels by different V domains. The catalytic activity of polyclonal IgM was superior to polyclonal IgG from the same sera, indicating that on average IgMs express the catalytic function at levels greater than IgGs. The findings indicate a favorable effect of the remote IgM constant domain scaffold on the integrity of the V-domain catalytic site and provide a structural basis for conceiving antibody catalysis as a first line immune function expressed at high levels prior to development of mature IgG class antibodies. PMID:22948159
Simple liquid models with corrected dielectric constants.
Fennell, Christopher J; Li, Libo; Dill, Ken A
2012-06-14
Molecular simulations often use explicit-solvent models. Sometimes explicit-solvent models can give inaccurate values for basic liquid properties, such as the density, heat capacity, and permittivity, as well as inaccurate values for molecular transfer free energies. Such errors have motivated the development of more complex solvents, such as polarizable models. We describe an alternative here. We give new fixed-charge models of solvents for molecular simulations--water, carbon tetrachloride, chloroform, and dichloromethane. Normally, such solvent models are parametrized to agree with experimental values of the neat liquid density and enthalpy of vaporization. Here, in addition to those properties, our parameters are chosen to give the correct dielectric constant. We find that these new parametrizations also happen to give better values for other properties, such as the self-diffusion coefficient. We believe that parametrizing fixed-charge solvent models to fit experimental dielectric constants may provide better and more efficient ways to treat solvents in computer simulations. PMID:22397577
A Constant-Force Resistive Exercise Unit
NASA Technical Reports Server (NTRS)
Colosky, Paul; Ruttley, Tara
2010-01-01
A constant-force resistive exercise unit (CFREU) has been invented for use in both normal gravitational and microgravitational environments. In comparison with a typical conventional exercise machine, this CFREU weighs less and is less bulky: Whereas weight plates and associated bulky supporting structures are used to generate resistive forces in typical conventional exercise machines, they are not used in this CFREU. Instead, resistive forces are generated in this CFREU by relatively compact, lightweight mechanisms based on constant-torque springs wound on drums. Each such mechanism is contained in a module, denoted a resistive pack, that includes a shaft for making a torque connection to a cable drum. During a stroke of resistive exercise, the cable is withdrawn from the cable drum against the torque exerted by the resistance pack. The CFREU includes a housing, within which can be mounted one or more resistive pack(s). The CFREU also includes mechanisms for engaging any combination of (1) one or more resistive pack(s) and (2) one or more spring(s) within each resistive pack to obtain a desired level of resistance.
Superintegrable systems on spaces of constant curvature
Gonera, Cezary Kaszubska, Magdalena
2014-07-15
Construction and classification of two-dimensional (2D) superintegrable systems (i.e. systems admitting, in addition to two global integrals of motion guaranteeing the Liouville integrability, the third global and independent one) defined on 2D spaces of constant curvature and separable in the so-called geodesic polar coordinates are presented. The method proposed is applicable to any value of curvature including the case of Euclidean plane, sphere and hyperbolic plane. The main result is a generalization of Bertrand’s theorem on 2D spaces of constant curvature and covers most of the known separable and superintegrable models on such spaces (in particular, the so-called Tremblay–Turbiner–Winternitz (TTW) and Post–Winternitz (PW) models which have recently attracted some interest). -- Highlights: •Classifying 2D superintegrable, separable (polar coordinates) systems on S{sup 2}, R{sup 2}, H{sup 2}. •Construction of radial, angular potentials leading to superintegrability. •Generalization of Bertrand’s theorem covering known models, e.g. Higgs, TTW, PW, and Coulomb.
Constantly energized no-load tension packer
Preston, D.C.; Reiter, K.C.
1981-12-29
A retrievable, constantly energized, no-load packer is securable within a well and removable by application of tension. Upper and lower slip means are expandable into gripping engagement with the casing. A control body extends to the upper and lower slips and is encircled by packing means. A release housing extends from the lower expansion means with latch means being provided for securing the control body with the release housing, the latch means being shiftable to disengage the control body from the release housing for retrieval of the apparatus. Lock sleeve means are connected to the release housing for securing the latch means and one of the control body and release housing and are shearably releasable therefrom for disengagement of the control body and the release housing, the application of tension through the control string being carried by the control body without being transmitted through the lock sleeve means to set the apparatus. A tubular member securable to the running string is telescopically manipulatable within the body of the apparatus to provide a conventional slick joint upon selective release from the body of the apparatus. Effective pressure area means are provided for transmitting to the packer means a compressive force resulting from a differential pressure from above or below across the packing means when the slip means are in expanded position and the packing means are sealed relative to the casing whereby the packing means are constantly energized and maintained in sealed relation with the casing.
Exercise Device Would Exert Selectable Constant Resistance
NASA Technical Reports Server (NTRS)
Smith, Damon C.
2003-01-01
An apparatus called the resistive exercise device (RED) has been proposed to satisfy a requirement for exercise equipment aboard the International Space Station (ISS) that could passively exert a selectable constant load on both the outward and return strokes. The RED could be used alone; alternatively, the RED could be used in combination with another apparatus called the treadmill with vibration isolation and stabilization (TVIS), in which case the combination would be called the subject load device (SLD). The basic RED would be a passive device, but it could incorporate an electric motor to provide eccentric augmentation (augmentation to make the load during inward movement greater than the load during outward movement). The RED concept represents a unique approach to providing a constant but selectable resistive load for exercise for the maintenance and development of muscles. Going beyond the original ISS application, the RED could be used on Earth as resistive weight training equipment. The advantage of the RED over conventional weight-lifting equipment is that it could be made portable and lightweight.
Holographic dark energy with cosmological constant
NASA Astrophysics Data System (ADS)
Hu, Yazhou; Li, Miao; Li, Nan; Zhang, Zhenhui
2015-08-01
Inspired by the multiverse scenario, we study a heterotic dark energy model in which there are two parts, the first being the cosmological constant and the second being the holographic dark energy, thus this model is named the ΛHDE model. By studying the ΛHDE model theoretically, we find that the parameters d and Ωhde are divided into a few domains in which the fate of the universe is quite different. We investigate dynamical behaviors of this model, and especially the future evolution of the universe. We perform fitting analysis on the cosmological parameters in the ΛHDE model by using the recent observational data. We find the model yields χ2min=426.27 when constrained by Planck+SNLS3+BAO+HST, comparable to the results of the HDE model (428.20) and the concordant ΛCDM model (431.35). At 68.3% CL, we obtain -0.07<ΩΛ0<0.68 and correspondingly 0.04<Ωhde0<0.79, implying at present there is considerable degeneracy between the holographic dark energy and cosmological constant components in the ΛHDE model.
Modified large number theory with constant G
Recami, E.
1983-03-01
The inspiring ''numerology'' uncovered by Dirac, Eddington, Weyl, et al. can be explained and derived when it is slightly modified so to connect the ''gravitational world'' (cosmos) with the ''strong world'' (hadron), rather than with the electromagnetic one. The aim of this note is to show the following. In the present approach to the ''Large Number Theory,'' cosmos and hadrons are considered to be (finite) similar systems, so that the ratio R-bar/r-bar of the cosmos typical length R-bar to the hadron typical length r-bar is constant in time (for instance, if both cosmos and hadrons undergo an expansion/contraction cycle: according to the ''cyclical big-bang'' hypothesis: then R-bar and r-bar can be chosen to be the maximum radii, or the average radii). As a consequence, then gravitational constant G results to be independent of time. The present note is based on work done in collaboration with P.Caldirola, G. D. Maccarrone, and M. Pavsic.
PREFACE: Fundamental Constants in Physics and Metrology
NASA Astrophysics Data System (ADS)
Klose, Volkmar; Kramer, Bernhard
1986-01-01
This volume contains the papers presented at the 70th PTB Seminar which, the second on the subject "Fundamental Constants in Physics and Metrology", was held at the Physikalisch-Technische Bundesanstalt in Braunschweig from October 21 to 22, 1985. About 100 participants from the universities and various research institutes of the Federal Republic of Germany participated in the meeting. Besides a number of review lectures on various broader subjects there was a poster session which contained a variety of topical contributed papers ranging from the theory of the quantum Hall effect to reports on the status of the metrological experiments at the PTB. In addition, the participants were also offered the possibility to visit the PTB laboratories during the course of the seminar. During the preparation of the meeting we noticed that even most of the general subjects which were going to be discussed in the lectures are of great importance in connection with metrological experiments and should be made accessible to the scientific community. This eventually resulted in the idea of the publication of the papers in a regular journal. We are grateful to the editor of Metrologia for providing this opportunity. We have included quite a number of papers from basic physical research. For example, certain aspects of high-energy physics and quantum optics, as well as the many-faceted role of Sommerfeld's fine-structure constant, are covered. We think that questions such as "What are the intrinsic fundamental parameters of nature?" or "What are we doing when we perform an experiment?" can shed new light on the art of metrology, and do, potentially, lead to new ideas. This appears to be especially necessary when we notice the increasing importance of the role of the fundamental constants and macroscopic quantum effects for the definition and the realization of the physical units. In some cases we have reached a point where the limitations of our knowledge of a fundamental constant and
NASA Astrophysics Data System (ADS)
Mokhtari, Ali; Harismah, Kun; Mirzaei, Mahmoud
2015-12-01
Density functional theory (DFT) calculations have been performed to detect the stabilities and properties of chitosan-functionalized graphene and graphene-oxide structures (G-Chit and GO-Chit). The model systems with two different sizes of sheets have been optimized and the molecular and atomic properties have been evaluated for them. The results indicated that investigated G-Chit and GO-Chit structures could be considered as stable structures but with different properties. The properties for GO and GO-Chit structures are almost similar; however, they are different from the original G and G-Chit structures. The results also indicated that the properties could be also size-dependent, in which different molecular and atomic properties have been observed for the investigate G sheets.
Computing the dielectric constant of liquid water at constant dielectric displacement
NASA Astrophysics Data System (ADS)
Zhang, Chao; Sprik, Michiel
2016-04-01
The static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D . The method to constrain the electric displacement is the finite-temperature classical variant of the constant D method developed by Stengel, Spaldin, and Vanderbilt [Nat. Phys. 5, 304 (2009), 10.1038/nphys1185]. There is also a modification of this scheme imposing fixed values of the macroscopic field E . The method is applied to the popular SPC/E model of liquid water. We compare four different estimates of the dielectric constant, two obtained from fluctuations of the polarization at D =0 and E =0 and two from the variation of polarization with finite D and E . It is found that all four estimates agree when properly converged. The computational effort to achieve convergence varies, however, with constant D calculations being substantially more efficient. We attribute this difference to the much shorter relaxation time of longitudinal polarization compared to transverse polarization accelerating constant D calculations.
Roh, Yongrae; Varadan, Vasundara V; Varadan, Vijay K
2002-06-01
Polyvinylidene fluoride (PVDF), a piezoelectric material, has many useful applications, for example, as sensors, transducers, and surface acoustic wave (SAW) devices. Models of performance of these devices would be useful engineering tools. However, the benefit of the model is only as accurate as the material properties used in the model. The purpose of this investigation is to measure the elastic, dielectric and piezoelectric properties over a frequency range, including the imaginary part (loss) of these properties. Measurements are difficult because poled material is available as thin films, and not all quantities can be measured in that form. All components of the elastic stiffness, dielectric tensor, and electromechanical coupling tensor are needed in the models. The material studied here is uniaxially oriented poled PVDF that has orthorhombic mm2 symmetry. Presented are the frequency dependence of all nine complex elastic constants, three complex dielectric constants, and five complex piezoelectric constants. The PVDF was produced at Raytheon Research Division, Lexington, MA. Measurements were made on thin films and on stacked, cubical samples. The elastic constants c44D and C55D, the dielectric constants epsilon11T and epsilon22T, as well as the piezoelectric constants g15 and g24 reported here have not been published before. The values were determined by ultrasonic measurements using an impedance analyzer and a least square data-fitting technique. PMID:12075977
Quintessential inflation from a variable cosmological constant in a 5D vacuum
NASA Astrophysics Data System (ADS)
Membiela, Agustin; Bellini, Mauricio
2006-10-01
We explore an effective 4D cosmological model for the universe where the variable cosmological constant governs its evolution and the pressure remains negative along all the expansion. This model is introduced from a 5D vacuum state where the (space-like) extra coordinate is considered as noncompact. The expansion is produced by the inflaton field, which is considered as nonminimally coupled to gravity. We conclude from experimental data that the coupling of the inflaton with gravity should be weak, but variable in different epochs of the evolution of the universe.
Search for a Variation of Fundamental Constants
NASA Astrophysics Data System (ADS)
Ubachs, W.
2013-06-01
Since the days of Dirac scientists have speculated about the possibility that the laws of nature, and the fundamental constants appearing in those laws, are not rock-solid and eternal but may be subject to change in time or space. Such a scenario of evolving constants might provide an answer to the deepest puzzle of contemporary science, namely why the conditions in our local Universe allow for extreme complexity: the fine-tuning problem. In the past decade it has been established that spectral lines of atoms and molecules, which can currently be measured at ever-higher accuracies, form an ideal test ground for probing drifting constants. This has brought this subject from the realm of metaphysics to that of experimental science. In particular the spectra of molecules are sensitive for probing a variation of the proton-electron mass ratio μ, either on a cosmological time scale, or on a laboratory time scale. A comparison can be made between spectra of molecular hydrogen observed in the laboratory and at a high redshift (z=2-3), using the Very Large Telescope (Paranal, Chile) and the Keck telescope (Hawaii). This puts a constraint on a varying mass ratio Δμ/μ at the 10^{-5} level. The optical work can also be extended to include CO molecules. Further a novel direction will be discussed: it was discovered that molecules exhibiting hindered internal rotation have spectral lines in the radio-spectrum that are extremely sensitive to a varying proton-electron mass ratio. Such lines in the spectrum of methanol were recently observed with the radio-telescope in Effelsberg (Germany). F. van Weerdenburg, M.T. Murphy, A.L. Malec, L. Kaper, W. Ubachs, Phys. Rev. Lett. 106, 180802 (2011). A. Malec, R. Buning, M.T. Murphy, N. Milutinovic, S.L. Ellison, J.X. Prochaska, L. Kaper, J. Tumlinson, R.F. Carswell, W. Ubachs, Mon. Not. Roy. Astron. Soc. 403, 1541 (2010). E.J. Salumbides, M.L. Niu, J. Bagdonaite, N. de Oliveira, D. Joyeux, L. Nahon, W. Ubachs, Phys. Rev. A 86, 022510
Bouncing anisotropic universes with varying constants
NASA Astrophysics Data System (ADS)
Barrow, John D.; Sloan, David
2013-07-01
We examine the evolution of a closed, homogeneous and anisotropic cosmology subject to a variation of the fine structure “constant” α within the context of the theory introduced by Bekenstein and Sandvik et al. which generalizes Maxwell’s equations and general relativity The variation of α permits an effective ghost scalar field, whose negative energy density becomes dominant at small length scales, leading to a bouncing cosmology. A thermodynamically motivated coupling that describes energy exchange between the effective ghost field and the radiation field leads to an expanding, isotropizing sequence of bounces. In the absence of entropy production, we also find solutions with stable anisotropic oscillations around a static universe.
NASA Astrophysics Data System (ADS)
Jain, Namrata I.; Bhoga, Shyamsunder S.
2015-08-01
Cosmological models with time varying gravitational constant G and cosmological constant Λ in the presence of viscous fluid in Kaluza-Klein metric were investigated. The solutions to Einstein Field Equation were obtained for different types of G, with bulk coefficient ξ = ξ 0 ρ d (where ρ is density of the Universe, d is some constant) and lambda Λ = α H 2 + β R -2 where H and R are Hubble parameter and scale factor respectively. Two possible models are suggested, one where G is proportional to H and, the other where G is inversely proportional to H. While the former leads to a non-singular model, the latter results in an inflationary model. Both Cosmological models show that the Universe is accelerating; but at the early stage of the Universe the behaviour of both models is quite different,which has been studied through the variation of decelerating parameter q with time.
Numerical results on the transcendence of constants involving pi, e, and Euler's constant
NASA Technical Reports Server (NTRS)
Bailey, David H.
1988-01-01
The existence of simple polynomial equations (integer relations) for the constants e/pi, e + pi, log pi, gamma (Euler's constant), e exp gamma, gamma/e, gamma/pi, and log gamma is investigated by means of numerical computations. The recursive form of the Ferguson-Fourcade algorithm (Ferguson and Fourcade, 1979; Ferguson, 1986 and 1987) is implemented on the Cray-2 supercomputer at NASA Ames, applying multiprecision techniques similar to those described by Bailey (1988) except that FFTs are used instead of dual-prime-modulus transforms for multiplication. It is shown that none of the constants has an integer relation of degree eight or less with coefficients of Euclidean norm 10 to the 9th or less.
Molecular dynamics at constant Cauchy stress
NASA Astrophysics Data System (ADS)
Miller, Ronald E.; Tadmor, Ellad B.; Gibson, Joshua S.; Bernstein, Noam; Pavia, Fabio
2016-05-01
The Parrinello-Rahman algorithm for imposing a general state of stress in periodic molecular dynamics simulations is widely used in the literature and has been implemented in many readily available molecular dynamics codes. However, what is often overlooked is that this algorithm controls the second Piola-Kirchhoff stress as opposed to the true (Cauchy) stress. This can lead to misinterpretation of simulation results because (1) the true stress that is imposed during the simulation depends on the deformation of the periodic cell, (2) the true stress is potentially very different from the imposed second Piola-Kirchhoff stress, and (3) the true stress can vary significantly during the simulation even if the imposed second Piola-Kirchhoff is constant. We propose a simple modification to the algorithm that allows the true Cauchy stress to be controlled directly. We then demonstrate the efficacy of the new algorithm with the example of martensitic phase transformations under applied stress.
Molecular dynamics at constant Cauchy stress.
Miller, Ronald E; Tadmor, Ellad B; Gibson, Joshua S; Bernstein, Noam; Pavia, Fabio
2016-05-14
The Parrinello-Rahman algorithm for imposing a general state of stress in periodic molecular dynamics simulations is widely used in the literature and has been implemented in many readily available molecular dynamics codes. However, what is often overlooked is that this algorithm controls the second Piola-Kirchhoff stress as opposed to the true (Cauchy) stress. This can lead to misinterpretation of simulation results because (1) the true stress that is imposed during the simulation depends on the deformation of the periodic cell, (2) the true stress is potentially very different from the imposed second Piola-Kirchhoff stress, and (3) the true stress can vary significantly during the simulation even if the imposed second Piola-Kirchhoff is constant. We propose a simple modification to the algorithm that allows the true Cauchy stress to be controlled directly. We then demonstrate the efficacy of the new algorithm with the example of martensitic phase transformations under applied stress. PMID:27179471
Constant-parameter capture-recapture models
Brownie, C.; Hines, J.E.; Nichols, J.D.
1986-01-01
Jolly (1982, Biometrics 38, 301-321) presented modifications of the Jolly-Seber model for capture-recapture data, which assume constant survival and/or capture rates. Where appropriate, because of the reduced number of parameters, these models lead to more efficient estimators than the Jolly-Seber model. The tests to compare models given by Jolly do not make complete use of the data, and we present here the appropriate modifications, and also indicate how to carry out goodness-of-fit tests which utilize individual capture history information. We also describe analogous models for the case where young and adult animals are tagged. The availability of computer programs to perform the analysis is noted, and examples are given using output from these programs.
Black holes and the positive cosmological constant
NASA Astrophysics Data System (ADS)
Bhattacharya, Sourav
2013-02-01
We address some aspects of black hole spacetimes endowed with a positive cosmological constant, i.e. black holes located inside a cosmological event horizon. First we establish a general criterion for existence of cosmological event horizons. Using the geometrical set up built for this, we study classical black hole no hair theorems for both static and stationary axisymmetric spacetimes. We discuss cosmic Nielsen-Olesen strings as hair in Schwarzschild-de Sitter spacetime. We also give a general calculation for particle creation by a Killing horizon using complex path analysis and using this we study particle creation in Schwarzschild-de Sitter spacetime by both black hole and the cosmological event horizons.
Gravitational collapse and the cosmological constant
Deshingkar, S. S.; Jhingan, S.; Chamorro, A.; Joshi, P. S.
2001-06-15
We consider here the effects of a nonvanishing cosmological term on the final fate of a spherical inhomogeneous collapsing dust cloud. It is shown that, depending on the nature of the initial data from which the collapse evolves, and for a positive value of the cosmological constant, we can have a globally regular evolution where a bounce develops within the cloud. We characterize precisely the initial data causing such a bounce in terms of the initial density and velocity profiles for the collapsing cloud. In the cases otherwise, the result of collapse is either the formation of a black hole or a naked singularity resulting as the end state of collapse. We also show here that a positive cosmological term can cover a part of the singularity spectrum which is visible in the corresponding dust collapse models for the same initial data.
Automatic gesture analysis using constant affine velocity.
Cifuentes, Jenny; Boulanger, Pierre; Pham, Minh Tu; Moreau, Richard; Prieto, Flavio
2014-01-01
Hand human gesture recognition has been an important research topic widely studied around the world, as this field offers the ability to identify, recognize, and analyze human gestures in order to control devices or to interact with computer interfaces. In particular, in medical training, this approach is an important tool that can be used to obtain an objective evaluation of a procedure performance. In this paper, some obstetrical gestures, acquired by a forceps, were studied with the hypothesis that, as the scribbling and drawing movements, they obey the one-sixth power law, an empirical relationship which connects path curvature, torsion, and euclidean velocity. Our results show that obstetrical gestures have a constant affine velocity, which is different for each type of gesture and based on this idea this quantity is proposed as an appropriate classification feature in the hand human gesture recognition field. PMID:25570332
Explosive helium burning at constant pressures
NASA Astrophysics Data System (ADS)
Hashimoto, M.-A.; Hanawa, T.; Sugimoto, D.
The results of numerical calculations of nucleosynthesis under adiabatic conditions, i.e., when the only heat exchange with the external regions takes place through neutrinos, are reported. Attention is focused on explosive burning associated with shell flashes, assuming that nuclear energy is deposited in a mass element, followed by expansion and density decrease. Consideration is given to three cases, the shell flash near the surface of a degenerate star, to nuclear burning concentrated in a small region of a star, and to the heat energy being deposited in intermediate layers. A reaction network of 181 nuclear species was constructed and the thermodynamic evolution was calculated assuming constant pressure and adiabatic conditions. The final products of the reactions of H-1 to Cu-62 were projected to by O-16, Mg-24, Si-28, S-32, Ca-40, Ti-44, Cr-48, and Fe-52.
Constant field gradient planar cavity structure
Kang, Yoon W.; Kustom, R.L.
1997-12-01
A cavity structure is described having at least two opposing planar housing members spaced apart to accommodate the passage of a particle beam through the structure between the members. Each of the housing members have a plurality of serially aligned hollows defined therein, and also passages, formed in the members, which interconnect serially adjacent hollows to provide communication between the hollows. The opposing planar housing members are spaced and aligned such that the hollows in one member cooperate with corresponding hollows in the other member to form a plurality of resonant cavities aligned along the particle beam within the cavity structure. To facilitate the obtaining of a constant field gradient within the cavity structure, the passages are configured so as to be incrementally narrower in the direction of travel of the particle beam. In addition, the spacing distance between the opposing housing members is configured to be incrementally smaller in the direction of travel of the beam.
Simple Pendulum Determination of the Gravitational Constant
Parks, Harold V.; Faller, James E.
2010-09-10
We determined the Newtonian constant of gravitation G by interferometrically measuring the change in spacing between two free-hanging pendulum masses caused by the gravitational field from large tungsten source masses. We find a value for G of (6.672 34{+-}0.000 14)x10{sup -11} m{sup 3} kg{sup -1} s{sup -2}. This value is in good agreement with the 1986 Committee on Data for Science and Technology (CODATA) value of (6.672 59{+-}0.000 85)x10{sup -11} m{sup 3} kg{sup -1} s{sup -2}[Rev. Mod. Phys. 59, 1121 (1987)] but differs from some more recent determinations as well as the latest CODATA recommendation of (6.674 28{+-}0.000 67)x10{sup -11} m{sup 3} kg{sup -1} s{sup -2}[Rev. Mod. Phys. 80, 633 (2008)].
Hawking temperature of constant curvature black holes
Cai Ronggen; Myung, Yun Soo
2011-05-15
The constant curvature (CC) black holes are higher dimensional generalizations of Banados-Teitelboim-Zanelli black holes. It is known that these black holes have the unusual topology of M{sub D-1}xS{sup 1}, where D is the spacetime dimension and M{sub D-1} stands for a conformal Minkowski spacetime in D-1 dimensions. The unusual topology and time-dependence for the exterior of these black holes cause some difficulties to derive their thermodynamic quantities. In this work, by using a globally embedding approach, we obtain the Hawking temperature of the CC black holes. We find that the Hawking temperature takes the same form when using both the static and global coordinates. Also, it is identical to the Gibbons-Hawking temperature of the boundary de Sitter spaces of these CC black holes.
Constant-force approach to discontinuous potentials.
Orea, Pedro; Odriozola, Gerardo
2013-06-01
Aiming to approach the thermodynamical properties of hard-core systems by standard molecular dynamics simulation, we propose setting a repulsive constant-force for overlapping particles. That is, the discontinuity of the pair potential is replaced by a linear function with a large negative slope. Hence, the core-core repulsion, usually modeled with a power function of distance, yields a large force as soon as the cores slightly overlap. This leads to a quasi-hardcore behavior. The idea is tested for a triangle potential of short range. The results obtained by replica exchange molecular dynamics for several repulsive forces are contrasted with the ones obtained for the discontinuous potential and by means of replica exchange Monte Carlo. We found remarkable agreements for the vapor-liquid coexistence densities as well as for the surface tension. PMID:23758356
Fast Fourier Transforms of Piecewise Constant Functions
NASA Astrophysics Data System (ADS)
Sorets, Eugene
1995-02-01
We present an algorithm for the evaluation of the Fourier transform of piecewise constant functions of two variables. The algorithm overcomes the accuracy problems associated with computing the Fourier transform of discontinuous functions; in fact, its time complexity is O (N2 logN + NP log2 (1/ε) + V log3 (1/ε)), where ε is the accuracy, N is the size of the problem, P is the perimeter of the set of discontinuities, and V is its number of vertices. The algorithm is based on the Lagrange interpolation formula and the Green's theorem, which are used to preprocess the data before applying the fast Fourier transform. It readily generalizes to higher dimensions and to piecewise smooth functions.
Ideal, constant-loss nanophotonic mode converter using a Lagrangian approach.
Horth, Alexandre; Cheben, Pavel; Schmid, Jens H; Kashyap, Raman; Quitoriano, Nathaniel J
2016-03-21
Coupling light between an optical fiber and a silicon nanophotonic waveguide is a challenge facing the field of silicon photonics to which various mode converters have been proposed. Inverted tapers stand out as a practical solution enabling efficient and broadband mode conversion. Current design approaches often use linearly-shaped tapers and two dimensional approximations; however, these approaches have not been rigorously verified and there is not an overarching design framework to guide the design process. Here, using a Lagrangian formulation, we propose an original, constant-loss framework for designing shape-controlled photonic devices and apply this formalism to derive an ideal constant-loss taper (CLT). We specifically report on the experimental demonstration of a fabrication-tolerant, 15-µm-long CLT coupler, that produces 0.56 dB fiber-chip coupling efficiency, the highest efficiency-per-length ratio ever reported. PMID:27136856
Recent Progress in Weakly-Coupled Heterotic String Phenomenology
Wu, Yi-Yen
1997-07-28
Some recent developments in the weakly-coupled heterotic string phenomenology are reviewed. We discuss several important issues such as dilaton/moduli stabilization, supersymmetry breaking (by hidden-sector gaugino condensation), gauge coupling unification (or the Newton's constant), the QCD axion, as well as cosmological problems involving the dilaton/moduli and the axion.
Fluorodeoxyglucose rate constants, lumped constant, and glucose metabolic rate in rabbit heart
Krivokapich, J.; Huang, S.C.; Selin, C.E.; Phelps, M.E.
1987-04-01
The isolated arterial perfused rabbit interventricular septum was used to measure myocardial metabolic rate for glucose (MMRGlc) and rate constants and lumped constant (LC) for the glucose analogue (/sup 18/F)fluorodeoxyglucose (FDG) using a tracer kinetic model. FDG was delivered by constant infusion during coincidence counting of tissue /sup 18/F radioactivity. The MMRGlc was measured by the Fick method. Control septa were paced at 72 beats/min and perfused at 1.5 ml/min with oxygenated perfusate containing 5.6 mM glucose and 5 mU/ml insulin. The following conditions were tested: 3.0 and 4.5 ml/min; insulin increased to 25 mU/ml; insulin omitted; 2.8 mM and 11.2 mM glucose; 144 beats/min and 96 paired stimuli/min; and anoxia. Under all conditions studied the phosphorylation (hexokinase) reaction was rate limiting relative to transport. Compared with control conditions, the phosphorylation rate constant was significantly increased with 2.8 mM glucose as well as in anoxia. With 4.5 ml/min and 11.2 mM glucose, conditions that should increase glucose flux into tissue without increasing demand, the phosphorylation rate constant decreased significantly. With 11.2 mM glucose, 96 paired stimuli/min, and anoxia without insulin, a significant increase in the hydrolysis rate of FDG 6-phosphate was observed and suggests that hydrolysis is also an important mechanism for regulating the MMRGlc. Increased transport rate constants were observed with increased flow rates, 96 paired stimuli/min, and anoxia at 96 beats/min. The LC was not significantly different from control in 11 of 14 conditions studied. Therefore, under most conditions in average LC can be used to calculate MMRGlc estimates.
Global synchronization in arrays of coupled Lurie systems with both time-delay and hybrid coupling
NASA Astrophysics Data System (ADS)
Li, Tao; Song, Aiguo; Fei, Shumin; Wang, Ting
2011-01-01
In this paper, we propose and study an array of coupled delayed Lurie systems with hybrid coupling, which is composed of constant coupling, state delay coupling, and distributed delay coupling. Together with Lyapunov-Krasovskii functional method and Kronecker product properties, two novel synchronization criteria are presented within linear matrix inequalities based on generalized convex combination, in which these conditions are heavily dependent on the upper and lower bounds of state delay and distributed one. Through adjusting inner coupling matrix parameters in the derived results, we can realize the designing and applications of the addressed systems by referring to Matlab LMI Toolbox. The efficiency and applicability of the proposed criteria can be demonstrated by three numerical examples with simulations.
On parasupersymmetric oscillators and relativistic vector mesons in constant magnetic fields
NASA Technical Reports Server (NTRS)
Debergh, Nathalie; Beckers, Jules
1995-01-01
Johnson-Lippmann considerations on oscillators and their connection with the minimal coupling schemes are visited in order to introduce a new Sakata-Taketani equation describing vector mesons in interaction with a constant magnetic field. This new proposal, based on a specific parasupersymmetric oscillator-like system, is characterized by real energies as opposed to previously pointed out relativistic equations corresponding to this interacting context.
Dependence of macrophysical phenomena on the values of the fundamental constants
NASA Astrophysics Data System (ADS)
Press, W. H.; Lightman, A. P.
1983-12-01
Using simple arguments, it is considered how the fundamental constants determine the scales of various macroscopic phenomena, including the properties of solid matter; the distinction between rocks, asteroids, planets, and stars; the conditions on habitable planets; the length of the day and year; and the size and athletic ability of human beings. Most of the results, where testable, are accurate to within a couple of orders of magnitude.
Competing bounds on the present-day time variation of fundamental constants
Dent, Thomas; Stern, Steffen; Wetterich, Christof
2009-04-15
We compare the sensitivity of a recent bound on time variation of the fine structure constant from optical clocks with bounds on time-varying fundamental constants from atomic clocks sensitive to the electron-to-proton mass ratio, from radioactive decay rates in meteorites, and from the Oklo natural reactor. Tests of the weak equivalence principle also lead to comparable bounds on present variations of constants. The 'winner in sensitivity' depends on what relations exist between the variations of different couplings in the standard model of particle physics, which may arise from the unification of gauge interactions. Weak equivalence principle tests are currently the most sensitive within unified scenarios. A detection of time variation in atomic clocks would favor dynamical dark energy and put strong constraints on the dynamics of a cosmological scalar field.
Post-Newtonian parameters and cosmological constant of screened modified gravity
NASA Astrophysics Data System (ADS)
Zhang, Xing; Zhao, Wen; Huang, He; Cai, Yifu
2016-06-01
Screened modified gravity (SMG) is a kind of scalar-tensor theory with screening mechanisms, which can generate a screening effect to suppress the fifth force in high density environments and pass the solar system tests. Meanwhile, the potential of the scalar field in the theories can drive the acceleration of the late Universe. In this paper, we calculate the parametrized post-Newtonian (PPN) parameters γ and β , the effective gravitational constant Geff, and the effective cosmological constant Λ for SMG with a general potential V and coupling function A . The dependence of these parameters on the model parameters of SMG and/or the physical properties of the source object are clearly presented. As an application of these results, we focus on three specific theories of SMG (chameleon, symmetron, and dilaton models). Using the formulas to calculate their PPN parameters and cosmological constant, we derive the constraints on the model parameters by combining the observations on solar system and cosmological scales.
Parameter-free determination of the exchange constant in thin films using magnonic patterning
NASA Astrophysics Data System (ADS)
Langer, M.; Wagner, K.; Sebastian, T.; Hübner, R.; Grenzer, J.; Wang, Yutian; Kubota, T.; Schneider, T.; Stienen, S.; Lenz, K.; Schultheiß, H.; Lindner, J.; Takanashi, K.; Arias, R. E.; Fassbender, J.
2016-03-01
An all-electrical method is presented to determine the exchange constant of magnetic thin films using ferromagnetic resonance. For films of 20 nm thickness and below, the determination of the exchange constant A, a fundamental magnetic quantity, is anything but straightforward. Among others, the most common methods are based on the characterization of perpendicular standing spin-waves. These approaches are however challenging, due to (i) very high energies and (ii) rather small intensities in this thickness regime. In the presented approach, surface patterning is applied to a permalloy (Ni80Fe20) film and a Co2Fe0.4Mn0.6Si Heusler compound. Acting as a magnonic crystal, such structures enable the coupling of backward volume spin-waves to the uniform mode. Subsequent ferromagnetic resonance measurements give access to the spin-wave spectra free of unquantifiable parameters and, thus, to the exchange constant A with high accuracy.
Two-loop quantum gravity corrections to the cosmological constant in Landau gauge
NASA Astrophysics Data System (ADS)
Hamada, Ken-ji; Matsuda, Mikoto
2016-03-01
The anomalous dimensions of the Planck mass and the cosmological constant are calculated in a renormalizable quantum conformal gravity with a single dimensionless coupling, which is formulated using dimensional regularization on the basis of Hathrell's works for conformal anomalies. The dynamics of the traceless tensor field is handled by the Weyl action, while that of the conformal-factor field is described by the induced Wess-Zumino actions, including the Riegert action as the kinetic term. Loop calculations are carried out in Landau gauge in order to reduce the number of Feynman diagrams as well as to avoid some uncertainty. Especially, we calculate two-loop quantum gravity corrections to the cosmological constant. It suggests that there is a dynamical solution to the cosmological constant problem.
NASA Astrophysics Data System (ADS)
Burton, Tristan; Squires, Kyle
2005-11-01
Fully resolved simulations of particle-laden turbulent flows are computationally expensive even with a single particle. Therefore, simulations of flows with realistic numbers of particles typically treat the disperse phase as point-particles and models are used to account for the interaction between the phases. The particle trajectories are determined using a Lagrangian particle equation of motion that accounts for the fluid forces. The effect of the particulate phase on the fluid is included using point-force momentum coupling, where the opposite of the force applied to each particle by the fluid is distributed back to fluid grid points in a local region. In this work, we perform direct numerical simulation (DNS) of a particle moving at a prescribed constant or time-dependent velocity through a stationary fluid, and use the resulting force history in a corresponding point-force simulation to study point-force energy coupling. The energy input from the moving particle and the fluid dissipation in the DNS are compared to corresponding quantities in the unresolved calculation. A range of particle Reynolds numbers and ratios of the particle diameter to the unresolved grid spacing are considered to determine the conditions under which point-force momentum coupling provides accurate energy coupling.
Temperature Dependence of the Damping Constant Close to the I-II Phase Transition in s-TRIAZINE
NASA Astrophysics Data System (ADS)
Kavruk, D.; Yurtseven, H.
The damping constant is calculated here at various temperatures for the Raman mode II in s-triazine using the soft mode-hard mode coupling model. The temperature dependence of the order parameter is used as the input data to calculate the damping constant of the Raman mode studied in this coupling model for s-triazine close to the I-II transition (Tc = 198 K). The soft mode-hard mode coupling model which considers the coupling of the soft acoustic mode with the optic modes in s-triazine, is fitted to the observed halfwidths of the Raman mode II close to the I-II phase transition in this crystal.