Application of depletion perturbation theory to fuel cycle burnup analysis

International Nuclear Information System (INIS)

White, J.R.

1979-01-01

Over the past several years static perturbation theory methods have been increasingly used for reactor analysis in lieu of more detailed and costly direct computations. Recently, perturbation methods incorporating time dependence have also received attention, and several authors have demonstrated their applicability to fuel burnup analysis. The objective of the work described here is to demonstrate that a time-dependent perturbation method can be easily and accurately applied to realistic depletion problems

Perturbative analysis of non-Abelian Aharonov-Bohm scattering

International Nuclear Information System (INIS)

Bak, D.; Bergman, O.

1995-01-01

We perform a perturbative analysis of the non-Abelian Aharonov-Bohm problem to one loop in the framework of a local field theory, and show the necessity of contact interactions for renormalizability of perturbation theory. Moreover at critical values of the contact interaction strength the theory is finite and preserves classical conformal invariance

Painleve analysis, conservation laws, and symmetry of perturbed nonlinear equations

International Nuclear Information System (INIS)

Basak, S.; Chowdhury, A.R.

1987-01-01

The authors consider the Lie-Backlund symmetries and conservation laws of a perturbed KdV equation and NLS equation. The arbitrary coefficients of the perturbing terms can be related to the condition of existence of nontrivial LB symmetry generators. When the perturbed KdV equation is subjected to Painleve analysis a la Weiss, it is found that the resonance position changes compared to the unperturbed one. They prove the compatibility of the overdetermined set of equations obtained at the different stages of recursion relations, at least for one branch. All other branches are also indicated and difficulties associated them are discussed considering the perturbation parameter epsilon to be small. They determine the Lax pair for the aforesaid branch through the use of Schwarzian derivative. For the perturbed NLS equation they determine the conservation laws following the approach of Chen and Liu. From the recurrence of these conservation laws a Lax pair is constructed. But the Painleve analysis does not produce a positive answer for the perturbed NLS equation. So here they have two contrasting examples of perturbed nonlinear equations: one passes the Painleve test and its Lax pair can be found from the analysis itself, but the other equation does not meet the criterion of the Painleve test, though its Lax pair is found in another way

Desensitization and recovery of metastable intermolecular composites

Science.gov (United States)

Busse, James R [South Fork, CO; Dye, Robert C [Los Alamos, NM; Foley, Timothy J [Los Alamos, NM; Higa, Kelvin T [Ridgecrest, CA; Jorgensen, Betty S [Jemez Springs, NM; Sanders, Victor E [White Rock, NM; Son, Steven F [Los Alamos, NM

2010-09-07

A method to substantially desensitize a metastable intermolecular composite material to electrostatic discharge and friction comprising mixing the composite material with an organic diluent and removing enough organic diluent from the mixture to form a mixture with a substantially putty-like consistency, as well as a concomitant method of recovering the metastable intermolecular composite material.

Systematic study on intermolecular valence-band dispersion in molecular crystalline films

International Nuclear Information System (INIS)

Yamane, Hiroyuki; Kosugi, Nobuhiro

2015-01-01

Highlights: • Intermolecular valence-band dispersion of crystalline films of phthalocyanines. • Intermolecular transfer integral versus lattice constant. • Site-specific intermolecular interaction and resultant valence-band dispersion. • Band narrowing effect induced by elevated temperature. - Abstract: Functionalities of organic semiconductors are governed not only by individual properties of constituent molecules but also by solid-state electronic states near the Fermi level such as frontier molecular orbitals, depending on weak intermolecular interactions in various conformations. The individual molecular property has been widely investigated in detail; on the other hand, the weak intermolecular interaction is difficult to investigate precisely due to the presence of the structural and thermal energy broadenings in organic solids. Here we show quite small but essential intermolecular valence band dispersions and their temperature dependence of sub-0.1-eV scale in crystalline films of metal phthalocyanines (H_2Pc, ZnPc, CoPc, MnPc, and F_1_6ZnPc) by using angle-resolved photoemission spectroscopy (ARPES) with synchrotron radiation. The observed bands show intermolecular and site dependent dispersion widths, phases, and periodicities, for different chemical substitution of terminal groups and central metals in the phthalocyanine molecule. The precise and systematic band-dispersion measurement would be a credible approach toward the comprehensive understanding of intermolecular interactions and resultant charge transport properties as well as their tuning by substituents in organic molecular systems.

New models for intermolecular repulsion and their application to Van Der Waals complexes and crystals of organic molecules

International Nuclear Information System (INIS)

Tsui, H.H.Y.

2001-01-01

Model intermolecular potentials are required for simulations of molecules in the gas, liquid, or solid phase. The widely used isotropic atom-atom model potentials are empirically fitted and based on the assumptions of transferability, combining rules and that atoms in molecules are spherical. This thesis develops a non-empirical method of modelling repulsion by applying the overlap model, which we show as a general non-empirical method of deriving repulsion potentials for a specific molecule. In this thesis, the repulsion parameters for an exponential atom-atom model potential are obtained from the ab initio charge density of a small organic molecule by making the assumption that the repulsion is proportional to the overlap of a pair of molecules. The proportionality constant is fixed by a limited number of intermolecular perturbation theory (IMPT) calculations. To complete the model potential, the electrostatic interaction is represented by a distributed multipole analysis, and the Slater-Kirkwood formula is used for the dispersion. These non-empirical potentials can reproduce experimental crystal structure when applied to crystal structure prediction of an oxyboryl derivative. A detailed study on further improving the overlap model was carried out for phenol-water, by including other minor intermolecular contributions of charge-transfer and penetration. High quality ab initio calculations on the complex were performed for use in comparison. To compare with experimental data, diffusion Monte Carlo simulations were performed with the potential, so that the effects of anharmonic zero-point motion on structure and energy of the system are included. When the system is too large for an IMPT calculation, the proportionality constant can be determined empirically by fitting the cell volume as shown in our study of crystal structures of chlorothalonil. This is used with an anisotropic repulsion model that has been derived for Cl and N atoms in chlorothalonil. This model

Single-molecule magnets ``without'' intermolecular interactions

Science.gov (United States)

Wernsdorfer, W.; Vergnani, L.; Rodriguez-Douton, M. J.; Cornia, A.; Neugebauer, P.; Barra, A. L.; Sorace, L.; Sessoli, R.

2012-02-01

Intermolecular magnetic interactions (dipole-dipole and exchange) affect strongly the magnetic relaxation of crystals of single-molecule magnets (SMMs), especially at low temperature, where quantum tunneling of the magnetization (QTM) dominates. This leads to complex many-body problems [l]. Measurements on magnetically diluted samples are desirable to clearly sort out the behaviour of magnetically-isolated SMMs and to reveal, by comparison, the effect of intermolecular interactions. Here, we diluted a Fe4 SMM into a diamagnetic crystal lattice, affording arrays of independent and iso-oriented magnetic units. We found that the resonant tunnel transitions are much sharper, the tunneling efficiency changes significantly, and two-body QTM transitions disappear. These changes have been rationalized on the basis of a dipolar shuffling mechanism and of transverse dipolar fields, whose effect has been analyzed using a multispin model. Our findings directly prove the impact of intermolecular magnetic couplings on the SMM behaviour and disclose the magnetic response of truly-isolated giant spins in a diamagnetic crystalline environment.[4pt] [1] W. Wernsdorfer, at al, PRL 82, 3903 (1999); PRL 89, 197201 (2002); Nature 416, 406 (2002); IS Tupitsyn, PCE Stamp, NV Prokof'ev, PRB 69, 132406 (2004).

Perturbation analysis for patch occupancy dynamics

Science.gov (United States)

Martin, Julien; Nichols, James D.; McIntyre, Carol L.; Ferraz, Goncalo; Hines, James E.

2009-01-01

Perturbation analysis is a powerful tool to study population and community dynamics. This article describes expressions for sensitivity metrics reflecting changes in equilibrium occupancy resulting from small changes in the vital rates of patch occupancy dynamics (i.e., probabilities of local patch colonization and extinction). We illustrate our approach with a case study of occupancy dynamics of Golden Eagle (Aquila chrysaetos) nesting territories. Examination of the hypothesis of system equilibrium suggests that the system satisfies equilibrium conditions. Estimates of vital rates obtained using patch occupancy models are used to estimate equilibrium patch occupancy of eagles. We then compute estimates of sensitivity metrics and discuss their implications for eagle population ecology and management. Finally, we discuss the intuition underlying our sensitivity metrics and then provide examples of ecological questions that can be addressed using perturbation analyses. For instance, the sensitivity metrics lead to predictions about the relative importance of local colonization and local extinction probabilities in influencing equilibrium occupancy for rare and common species.

Framework for network modularization and Bayesian network analysis to investigate the perturbed metabolic network

Directory of Open Access Journals (Sweden)

Kim Hyun

2011-12-01

Full Text Available Abstract Background Genome-scale metabolic network models have contributed to elucidating biological phenomena, and predicting gene targets to engineer for biotechnological applications. With their increasing importance, their precise network characterization has also been crucial for better understanding of the cellular physiology. Results We herein introduce a framework for network modularization and Bayesian network analysis (FMB to investigate organism’s metabolism under perturbation. FMB reveals direction of influences among metabolic modules, in which reactions with similar or positively correlated flux variation patterns are clustered, in response to specific perturbation using metabolic flux data. With metabolic flux data calculated by constraints-based flux analysis under both control and perturbation conditions, FMB, in essence, reveals the effects of specific perturbations on the biological system through network modularization and Bayesian network analysis at metabolic modular level. As a demonstration, this framework was applied to the genetically perturbed Escherichia coli metabolism, which is a lpdA gene knockout mutant, using its genome-scale metabolic network model. Conclusions After all, it provides alternative scenarios of metabolic flux distributions in response to the perturbation, which are complementary to the data obtained from conventionally available genome-wide high-throughput techniques or metabolic flux analysis.

Framework for network modularization and Bayesian network analysis to investigate the perturbed metabolic network.

Science.gov (United States)

Kim, Hyun Uk; Kim, Tae Yong; Lee, Sang Yup

2011-01-01

Genome-scale metabolic network models have contributed to elucidating biological phenomena, and predicting gene targets to engineer for biotechnological applications. With their increasing importance, their precise network characterization has also been crucial for better understanding of the cellular physiology. We herein introduce a framework for network modularization and Bayesian network analysis (FMB) to investigate organism's metabolism under perturbation. FMB reveals direction of influences among metabolic modules, in which reactions with similar or positively correlated flux variation patterns are clustered, in response to specific perturbation using metabolic flux data. With metabolic flux data calculated by constraints-based flux analysis under both control and perturbation conditions, FMB, in essence, reveals the effects of specific perturbations on the biological system through network modularization and Bayesian network analysis at metabolic modular level. As a demonstration, this framework was applied to the genetically perturbed Escherichia coli metabolism, which is a lpdA gene knockout mutant, using its genome-scale metabolic network model. After all, it provides alternative scenarios of metabolic flux distributions in response to the perturbation, which are complementary to the data obtained from conventionally available genome-wide high-throughput techniques or metabolic flux analysis.

Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components

Energy Technology Data Exchange (ETDEWEB)

Makarewicz, Jan, E-mail: jama@amu.edu.pl; Shirkov, Leonid [Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61-614 Poznań (Poland)

2016-05-28

The pyridine-Ar (PAr) van der Waals (vdW) complex is studied using a high level ab initio method. Its structure, binding energy, and intermolecular vibrational states are determined from the analytical potential energy surface constructed from interaction energy (IE) values computed at the coupled cluster level of theory with single, double, and perturbatively included triple excitations with the augmented correlation consistent polarized valence double-ζ (aug-cc-pVDZ) basis set complemented by midbond functions. The structure of the complex at its global minimum with Ar at a distance of 3.509 Å from the pyridine plane and shifted by 0.218 Å from the center of mass towards nitrogen agrees well with the corresponding equilibrium structure derived previously from the rotational spectrum of PAr. The PAr binding energy D{sub e} of 392 cm{sup −1} is close to that of 387 cm{sup −1} calculated earlier at the same ab initio level for the prototypical benzene-Ar (BAr) complex. However, under an extension of the basis set, D{sub e} for PAr becomes slightly lower than D{sub e} for BAr. The ab initio vdW vibrational energy levels allow us to estimate the reliability of the methods for the determination of the vdW fundamentals from the rotational spectra. To disclose the character of the intermolecular interaction in PAr, the symmetry-adapted perturbation theory (SAPT) is employed for the analysis of different physical contributions to IE. It is found that SAPT components of IE can be approximately expressed in the binding region by only two of them: the exchange repulsion and dispersion energy. The total induction effect is negligible. The interrelations between various SAPT components found for PAr are fulfilled for a few other complexes involving aromatic molecules and Ar or Ne, which indicates that they are valid for all rare gas (Rg) atoms and aromatics.

Singular perturbation analysis of relaxation oscillations in reactor systems

International Nuclear Information System (INIS)

Ward, M.E.; Lee, J.C.

1987-01-01

A singular perturbation method for the analysis of large power oscillations in nuclear reactors is applied to obtain phase-plane solutions of the Ergen-Weinberg model. The system equations, recast in an appropriate form, directly give a first approximation to the closed trajectory in which the system behaviour is idealized as relaxation oscillations. Further approximations in the phase plane are determined using separate perturbation series on individual parts of the oscillation, with variations in the assignment of dependent and independent variables to consistently obtain convergent series. The accuracy of each order of the phase-plane solution increases with the magnitude of the power pulse in the actual physical situation. For realistic reactor conditions, both the trajectory and period of oscillation are well predicted using the first two terms of each perturbation series

Electronic transitions and intermolecular forces

International Nuclear Information System (INIS)

Hemert, M.C. van.

1981-01-01

This thesis describes two different subjects - electronic transitions and intermolecular forces - that are related mainly by the following observation: The wavenumber at which an electronic transition in an atom or molecule occurs, depends on the environment of that atom or molecule. This implies, for instance, that when a molecule becomes solvated its absorption spectrum may be shifted either to the blue or to the red side of the original gasphase spectrum. In part I attention is paid to the experimental aspects of VUV spectroscopy, both in the gasphase and in the condensed phase. In part II a series of papers are presented, dealing with the calculation of intermolecular forces (and some related topics) both for the ground state and for the excited state interactions, using different non-empirical methods. The calculations provide, among other results, a semiquantitative interpretation of the spectral blue shifts encountered in our experiments. (Auth.)

Analysis of intermolecular RNA-RNA recombination by rubella virus

International Nuclear Information System (INIS)

Adams, Sandra D.; Tzeng, W.-P.; Chen, M.-H.; Frey, Teryl K.

2003-01-01

To investigate whether rubella virus (RUB) undergoes intermolecular RNA-RNA recombination, cells were cotransfected with pairs of in vitro transcripts from genomic cDNA plasmid vectors engineered to contain nonoverlapping deletions: the replicative transcript maintained the 5'-proximal nonstructural (NS) ORF (which contained the replicase, making it RNA replication competent), had a deletion in the 3'-proximal structural protein (SP) ORF, and maintained the 3' end of the genome, including the putative 3' cis-acting elements (CSE), while the nonreplicative transcript consisted of the 3' half of the genome including the SP-ORF and 3' CSE. Cotransfection yielded plaque-forming virus that synthesized the standard genomic and subgenomic RNAs and thus was generated by RNA-RNA recombination. Using transcripts tagged with a 3'-terminal deletion, it was found that recombinants contained the 3' end derived from the replicative strand, indicating a cis-preference for initiation of negative-strand synthesis. In cotransfections in which the replicative transcript lacked the 3' CSE, recombination occurred, albeit at lower efficiency, indicating that initiation in trans from the NS-ORF can occur. The 3' CSE was sufficient as a nonreplicative transcript, showing that it can serve as a promoter for negative-strand RNA synthesis. While deletion mutagenesis showed that the presence of the junction untranslated region (J-UTR) between the ORFs appeared to be necessary on both transcripts for recombination in this region of the genome, analysis with transcripts tagged with restriction sites showed that the J-UTR was not a hot spot for recombination compared to neighboring regions in both ORFs. Sequence analysis of recombinants revealed that both precise (homologous) and imprecise recombination (aberrant, homologous resulting in duplications) occurred; however, imprecise recombination only involved the J-UTR or the 3' end of the NS-ORF and the J-UTR (maintaining the NS-ORF), indicating

Customer-oriented finite perturbation analysis for queueing networks

NARCIS (Netherlands)

Heidergott, B.F.

2000-01-01

We consider queueing networks for which the performance measureJ ( ) depends on a parameter , which can be a service time parameter or a buffer size, and we are interested in sensitivity analysis of J ( ) with respect to . We introduce a new method, called customer-oriented finite perturbation

Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.

Science.gov (United States)

Azar, R Julian; Horn, Paul Richard; Sundstrom, Eric Jon; Head-Gordon, Martin

2013-02-28

The problem of describing the energy-lowering associated with polarization of interacting molecules is considered in the overlapping regime for self-consistent field wavefunctions. The existing approach of solving for absolutely localized molecular orbital (ALMO) coefficients that are block-diagonal in the fragments is shown based on formal grounds and practical calculations to often overestimate the strength of polarization effects. A new approach using a minimal basis of polarized orthogonal local MOs (polMOs) is developed as an alternative. The polMO basis is minimal in the sense that one polarization function is provided for each unpolarized orbital that is occupied; such an approach is exact in second-order perturbation theory. Based on formal grounds and practical calculations, the polMO approach is shown to underestimate the strength of polarization effects. In contrast to the ALMO method, however, the polMO approach yields results that are very stable to improvements in the underlying AO basis expansion. Combining the ALMO and polMO approaches allows an estimate of the range of energy-lowering due to polarization. Extensive numerical calculations on the water dimer using a large range of basis sets with Hartree-Fock theory and a variety of different density functionals illustrate the key considerations. Results are also presented for the polarization-dominated Na(+)CH4 complex. Implications for energy decomposition analysis of intermolecular interactions are discussed.

Altering intra- to inter-molecular hydrogen bonding by dimethylsulfoxide: A TDDFT study of charge transfer for coumarin 343

Science.gov (United States)

Liu, Xiaochun; Yin, Hang; Li, Hui; Shi, Ying

2017-04-01

DFT and TDDFT methods were carried out to investigate the influences of intramolecular and intermolecular hydrogen bonding on excited state charge transfer for coumarin 343 (C343). Intramolecular hydrogen bonding is formed between carboxylic acid group and carbonyl group in C343 monomer. However, in dimethylsulfoxide (DMSO) solution, DMSO 'opens up' the intramolecular hydrogen bonding and forms solute-solvent intermolecular hydrogen bonded C343-DMSO complex. Analysis of frontier molecular orbitals reveals that intramolecular charge transfer (ICT) occurs in the first excited state both for C343 monomer and complex. The results of optimized geometric structures indicate that the intramolecular hydrogen bonding interaction is strengthened while the intermolecular hydrogen bonding is weakened in excited state, which is confirmed again by monitoring the shifts of characteristic peaks of infrared spectra. We demonstrated that DMSO solvent can not only break the intramolecular hydrogen bonding to form intermolecular hydrogen bonding with C343 but also alter the mechanism of excited state hydrogen bonding strengthening.

Effects of sodium salt types on the intermolecular interaction of sodium alginate/antarctic krill protein composite fibers.

Science.gov (United States)

Zhang, Rui; Guo, Jing; Liu, Yuanfa; Chen, Shuang; Zhang, Sen; Yu, Yue

2018-06-01

Sodium alginate (SA) and antarctic krill protein (AKP) were blended to fabricate the SA/AKP composite fibers by the conventional wet spinning method using 5% CaCl 2 as coagulation solution. The sodium salt was added to the SA/AKP solution to adjust the ionization degree and intermolecular interaction of composite system. The main purpose of this study is to investigate the influences of sodium salt types (NaCl, CH 3 COONa, Na 2 SO 4 ) on the intermolecular interaction of SA/AKP composite fibers. The intermolecular interaction, morphology, crystallinity, thermal stability and mechanical properties of SA/AKP composite fibers were analyzed by fourier transform infrared spectroscopy (FT-IR), scanning electron microscope (SEM), x-ray diffraction (XRD), thermogravimetric analysis (TGA). The results show that the types of sodium salt have obvious influences on the content of both β-sheet, intermolecular hydrogen bond, breaking strength and surface morphology in SA/AKP composite fibers, but have a negligible effect on the crystallinity and thermal stability. Copyright © 2018 Elsevier Ltd. All rights reserved.

Perturbative analysis in higher-spin theories

Energy Technology Data Exchange (ETDEWEB)

Didenko, V.E. [I.E. Tamm Department of Theoretical Physics, Lebedev Physical Institute,Leninsky prospect 53, 119991, Moscow (Russian Federation); Misuna, N.G. [Moscow Institute of Physics and Technology,Institutsky lane 9, 141700, Dolgoprudny, Moscow region (Russian Federation); Vasiliev, M.A. [I.E. Tamm Department of Theoretical Physics, Lebedev Physical Institute,Leninsky prospect 53, 119991, Moscow (Russian Federation)

2016-07-28

A new scheme of the perturbative analysis of the nonlinear HS equations is developed giving directly the final result for the successive application of the homotopy integrations which appear in the standard approach. It drastically simplifies the analysis and results from the application of the standard spectral sequence approach to the higher-spin covariant derivatives, allowing us in particular to reduce multiple homotopy integrals resulting from the successive application of the homotopy trick to a single integral. Efficiency of the proposed method is illustrated by various examples. In particular, it is shown how the Central on-shell theorem of the free theory immediately results from the nonlinear HS field equations with no intermediate computations.

A simple and reliable approach to docking protein-protein complexes from very sparse NOE-derived intermolecular distance restraints

International Nuclear Information System (INIS)

Tang, Chun; Clore, G. Marius

2006-01-01

A simple and reliable approach for docking protein-protein complexes from very sparse NOE-derived intermolecular distance restraints (as few as three from a single point) in combination with a novel representation for an attractive potential between mapped interaction surfaces is described. Unambiguous assignments of very sparse intermolecular NOEs are obtained using a reverse labeling strategy in which one the components is fully deuterated with the exception of selective protonation of the δ-methyl groups of isoleucine, while the other component is uniformly 13 C-labeled. This labeling strategy can be readily extended to selective protonation of Ala, Leu, Val or Met. The attractive potential is described by a 'reduced' radius of gyration potential applied specifically to a subset of interfacial residues (those with an accessible surface area ≥ 50% in the free proteins) that have been delineated by chemical shift perturbation. Docking is achieved by rigid body minimization on the basis of a target function comprising the sparse NOE distance restraints, a van der Waals repulsion potential and the 'reduced' radius of gyration potential. The method is demonstrated for two protein-protein complexes (EIN-HPr and IIA Glc -HPr) from the bacterial phosphotransferase system. In both cases, starting from 100 different random orientations of the X-ray structures of the free proteins, 100% convergence is achieved to a single cluster (with near identical atomic positions) with an overall backbone accuracy of ∼2 A. The approach described is not limited to NMR, since interfaces can also be mapped by alanine scanning mutagenesis, and sparse intermolecular distance restraints can be derived from double cycle mutagenesis, cross-linking combined with mass spectrometry, or fluorescence energy transfer

Intermolecular Interactions in the TMEM16A Dimer Controlling Channel Activity.

Science.gov (United States)

Scudieri, Paolo; Musante, Ilaria; Gianotti, Ambra; Moran, Oscar; Galietta, Luis J V

2016-12-08

TMEM16A and TMEM16B are plasma membrane proteins with Ca 2+ -dependent Cl - channel function. By replacing the carboxy-terminus of TMEM16A with the equivalent region of TMEM16B, we obtained channels with potentiation of channel activity. Progressive shortening of the chimeric region restricted the "activating domain" to a short sequence close to the last transmembrane domain and led to TMEM16A channels with high activity at very low intracellular Ca 2+ concentrations. To elucidate the molecular mechanism underlying this effect, we carried out experiments based on double chimeras, Forster resonance energy transfer, and intermolecular cross-linking. We also modeled TMEM16A structure using the Nectria haematococca TMEM16 protein as template. Our results indicate that the enhanced activity in chimeric channels is due to altered interaction between the carboxy-terminus and the first intracellular loop in the TMEM16A homo-dimer. Mimicking this perturbation with a small molecule could be the basis for a pharmacological stimulation of TMEM16A-dependent Cl - transport.

Characterizing the Polymer:Fullerene Intermolecular Interactions

KAUST Repository

Sweetnam, Sean; Vandewal, Koen; Cho, Eunkyung; Risko, Chad; Coropceanu, Veaceslav; Salleo, Alberto; Bredas, Jean-Luc; McGehee, Michael D.

2016-01-01

the polymer and fullerene, there is not a consensus on the nature of these interactions. In this work, we use a combination of Raman spectroscopy, charge transfer state absorption, and density functional theory calculations to show that the intermolecular

He-, Ne-, and Ar-phosgene intermolecular potential energy surfaces

DEFF Research Database (Denmark)

Munteanu, Cristian R.; Henriksen, Christian; Felker, Peter M.

2013-01-01

Using the CCSD(T) model, we evaluated the intermolecular potential energy surfaces of the He-, Ne-, and Ar-phosgene complexes. We considered a representative number of intermolecular geometries for which we calculated the corresponding interaction energies with the augmented (He complex) and doub...... of the complexes, providing valuable results for future experimental investigations. Comparing our results to those previously available for other phosgene complexes, we suggest that the results for Cl2-phosgene should be revised....

Intermolecular cleavage by UmuD-like mutagenesis proteins

Science.gov (United States)

McDonald, John P.; Frank, Ekaterina G.; Levine, Arthur S.; Woodgate, Roger

1998-01-01

The activity of a number of proteins is regulated by self-processing reactions. Elegant examples are the cleavage of the prokaryotic LexA and λCI transcriptional repressors and the UmuD-like mutagenesis proteins. Various studies support the hypothesis that LexA and λCI cleavage reactions are predominantly intramolecular in nature. The recently described crystal structure of the Escherichia coli UmuD′ protein (the posttranslational cleavage product of the UmuD protein) suggests, however, that the region of the protein corresponding to the cleavage site is at least 50 Å away from the catalytic active site. We considered the possibility, therefore, that the UmuD-like proteins might undergo self-processing that, in contrast to LexA and λCI, occurs via an intermolecular rather than intramolecular reaction. To test this hypothesis, we introduced into E. coli compatible plasmids with mutations at either the cleavage or the catalytic site of three UmuD-like proteins. Cleavage of these proteins only occurs in the presence of both plasmids, indicating that the reaction is indeed intermolecular in nature. Furthermore, this intermolecular reaction is completely dependent upon the multifunctional RecA protein and leads to the restoration of cellular mutagenesis in nonmutable E. coli strains. Intermolecular cleavage of a biotinylated UmuD active site mutant was also observed in vitro in the presence of the wild-type UmuD′ protein, indicating that in addition to the intact UmuD protein, the normal cleavage product (UmuD′) can also act as a classical enzyme. PMID:9465040

Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies

International Nuclear Information System (INIS)

Zheng, Rui; Zheng, Limin; Yang, Minghui; Lu, Yunpeng

2015-01-01

Theoretical studies of the potential energy surface (PES) and bound states are performed for the N 2 –N 2 O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N 2 O monomer is near the N 2 monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm −1 , which is in good agreement with the available experimental data of 22.334 cm −1 . A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers 14 N 2 –N 2 O and 15 N 2 –N 2 O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters

A quantitative analysis of weak intermolecular interactions & quantum chemical calculations (DFT) of novel chalcone derivatives

Energy Technology Data Exchange (ETDEWEB)

Chavda, Bhavin R., E-mail: chavdabhavin9@gmail.com; Dubey, Rahul P.; Patel, Urmila H. [Department of Physics, Sardar Patel University, Vallabh Vidyanagar-388120, Gujarat (India); Gandhi, Sahaj A. [Bhavan’s Shri I.L. Pandya Arts-Science and Smt. J.M. shah Commerce College, Dakar, Anand -388001, Gujarat, Indian (India); Barot, Vijay M. [P. G. Center in Chemistry, Smt. S. M. Panchal Science College, Talod, Gujarat 383 215 (India)

2016-05-06

The novel chalcone derivatives have widespread applications in material science and medicinal industries. The density functional theory (DFT) is used to optimized the molecular structure of the three chalcone derivatives (M-I, II, III). The observed discrepancies between the theoretical and experimental (X-ray data) results attributed to different environments of the molecules, the experimental values are of the molecule in solid state there by subjected to the intermolecular forces, like non-bonded hydrogen bond interactions, where as isolated state in gas phase for theoretical studies. The lattice energy of all the molecules have been calculated using PIXELC module in Coulomb –London –Pauli (CLP) package and is partitioned into corresponding coulombic, polarization, dispersion and repulsion contributions. Lattice energy data confirm and strengthen the finding of the X-ray results that the weak but significant intermolecular interactions like C-H…O, Π- Π and C-H… Π plays an important role in the stabilization of crystal packing.

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide

Science.gov (United States)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2013-09-01

In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

PeTTSy: a computational tool for perturbation analysis of complex systems biology models.

Science.gov (United States)

Domijan, Mirela; Brown, Paul E; Shulgin, Boris V; Rand, David A

2016-03-10

Over the last decade sensitivity analysis techniques have been shown to be very useful to analyse complex and high dimensional Systems Biology models. However, many of the currently available toolboxes have either used parameter sampling, been focused on a restricted set of model observables of interest, studied optimisation of a objective function, or have not dealt with multiple simultaneous model parameter changes where the changes can be permanent or temporary. Here we introduce our new, freely downloadable toolbox, PeTTSy (Perturbation Theory Toolbox for Systems). PeTTSy is a package for MATLAB which implements a wide array of techniques for the perturbation theory and sensitivity analysis of large and complex ordinary differential equation (ODE) based models. PeTTSy is a comprehensive modelling framework that introduces a number of new approaches and that fully addresses analysis of oscillatory systems. It examines sensitivity analysis of the models to perturbations of parameters, where the perturbation timing, strength, length and overall shape can be controlled by the user. This can be done in a system-global setting, namely, the user can determine how many parameters to perturb, by how much and for how long. PeTTSy also offers the user the ability to explore the effect of the parameter perturbations on many different types of outputs: period, phase (timing of peak) and model solutions. PeTTSy can be employed on a wide range of mathematical models including free-running and forced oscillators and signalling systems. To enable experimental optimisation using the Fisher Information Matrix it efficiently allows one to combine multiple variants of a model (i.e. a model with multiple experimental conditions) in order to determine the value of new experiments. It is especially useful in the analysis of large and complex models involving many variables and parameters. PeTTSy is a comprehensive tool for analysing large and complex models of regulatory and

Observation of aggregation triggered by Resonance Energy Transfer (RET) induced intermolecular pairing force.

Science.gov (United States)

Pan, Xiaoyong; Wang, Weizhi; Ke, Lin; Zhang, Nan

2017-07-20

In this report, we showed the existence of RET induced intermolecular pairing force by comparing their fluorescence behaviors under room illumination vs standing in dark area for either PFluAnt solution or PFluAnt&PFOBT mixture. Their prominent emission attenuation under room illumination brought out the critical role of photo, i.e. RET induced intermolecular pairing force in induction of polymer aggregation. Constant UV-Vis absorption and fluorescence spectra in terms of both peak shapes and maximum wavelengths implied no chemical decomposition was involved. Recoverable fluorescence intensity, fluorescence lifetime as well as NMR spectra further exclude photo induced decomposition. The controllable on/off state of RET induced intermolecular pairing force was verified by the masking effect of outside PFluAnt solution which function as filter to block the excitation of inside PFluAnt and thus off the RET induced intermolecular pairing force. Theoretical calculation suggest that magnitude of RET induced intermolecular pairing force is on the same scale as that of van der Waals interaction. Although the absolute magnitude of RET induced intermolecular pairing force was not tunable, its effect can be magnified by intentionally turn it "on", which was achieved by irradiance with 5 W desk lamp in this report.

Application of perturbation methods for sensitivity analysis for nuclear power plant steam generators

International Nuclear Information System (INIS)

Gurjao, Emir Candeia

1996-02-01

The differential and GPT (Generalized Perturbation Theory) formalisms of the Perturbation Theory were applied in this work to a simplified U-tubes steam generator model to perform sensitivity analysis. The adjoint and importance equations, with the corresponding expressions for the sensitivity coefficients, were derived for this steam generator model. The system was numerically was numerically solved in a Fortran program, called GEVADJ, in order to calculate the sensitivity coefficients. A transient loss of forced primary coolant in the nuclear power plant Angra-1 was used as example case. The average and final values of functionals: secondary pressure and enthalpy were studied in relation to changes in the secondary feedwater flow, enthalpy and total volume in secondary circuit. Absolute variations in the above functionals were calculated using the perturbative methods, considering the variations in the feedwater flow and total secondary volume. Comparison with the same variations obtained via direct model showed in general good agreement, demonstrating the potentiality of perturbative methods for sensitivity analysis of nuclear systems. (author)

Determination of intermolecular transfer integrals from DFT calculations

Energy Technology Data Exchange (ETDEWEB)

Baumeier, Bjoern; Andrienko, Denis [Max-Planck Institute for Polymer Research, Mainz (Germany)

2010-07-01

Theoretical studies of charge transport in organic conducting systems pose a unique challenge since they require multiscale schemes that combine quantum-chemical, molecular dynamics and kinetic Monte-Carlo calculations. The description of the mobility of electrons and holes in the hopping regime relies on the determination of intermolecular hopping rates in large scale morphologies. Using Marcus theory these rates can be calculated from intermolecular transfer integrals and on-site energies. Here we present a detailed computational study on the accuracy and efficiency of density-functional theory based approaches to the determination of intermolecular transfer integrals. First, it is demonstrated how these can be obtained from quantum-chemistry calculations by forming the expectation value of a dimer Fock operator with frontier orbitals of two neighboring monomers based on a projective approach. We then consider the prototypical example of one pair out of a larger morphology of Tris(8-hydroxyquinolinato)aluminium (Alq3) and study the influence of computational parameters, e.g. the choice of basis sets, exchange-correlation functional, and convergence criteria, on the calculated transfer integrals. The respective accuracies and efficiencies are compared in order to derive an optimal strategy for future simulations based on the full morphology.

A simple and reliable approach to docking protein-protein complexes from very sparse NOE-derived intermolecular distance restraints

Energy Technology Data Exchange (ETDEWEB)

Tang, Chun; Clore, G. Marius [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)], E-mail: mariusc@intra.niddk.nih.gov

2006-09-15

A simple and reliable approach for docking protein-protein complexes from very sparse NOE-derived intermolecular distance restraints (as few as three from a single point) in combination with a novel representation for an attractive potential between mapped interaction surfaces is described. Unambiguous assignments of very sparse intermolecular NOEs are obtained using a reverse labeling strategy in which one the components is fully deuterated with the exception of selective protonation of the {delta}-methyl groups of isoleucine, while the other component is uniformly {sup 13}C-labeled. This labeling strategy can be readily extended to selective protonation of Ala, Leu, Val or Met. The attractive potential is described by a 'reduced' radius of gyration potential applied specifically to a subset of interfacial residues (those with an accessible surface area {>=} 50% in the free proteins) that have been delineated by chemical shift perturbation. Docking is achieved by rigid body minimization on the basis of a target function comprising the sparse NOE distance restraints, a van der Waals repulsion potential and the 'reduced' radius of gyration potential. The method is demonstrated for two protein-protein complexes (EIN-HPr and IIA{sup Glc}-HPr) from the bacterial phosphotransferase system. In both cases, starting from 100 different random orientations of the X-ray structures of the free proteins, 100% convergence is achieved to a single cluster (with near identical atomic positions) with an overall backbone accuracy of {approx}2 A. The approach described is not limited to NMR, since interfaces can also be mapped by alanine scanning mutagenesis, and sparse intermolecular distance restraints can be derived from double cycle mutagenesis, cross-linking combined with mass spectrometry, or fluorescence energy transfer.

Analysis and Ranking of Protein-Protein Docking Models Using Inter-Residue Contacts and Inter-Molecular Contact Maps

KAUST Repository

Oliva, Romina; Chermak, Edrisse; Cavallo, Luigi

2015-01-01

In view of the increasing interest both in inhibitors of protein-protein interactions and in protein drugs themselves, analysis of the three-dimensional structure of protein-protein complexes is assuming greater relevance in drug design. In the many cases where an experimental structure is not available, protein-protein docking becomes the method of choice for predicting the arrangement of the complex. However, reliably scoring protein-protein docking poses is still an unsolved problem. As a consequence, the screening of many docking models is usually required in the analysis step, to possibly single out the correct ones. Here, making use of exemplary cases, we review our recently introduced methods for the analysis of protein complex structures and for the scoring of protein docking poses, based on the use of inter-residue contacts and their visualization in inter-molecular contact maps. We also show that the ensemble of tools we developed can be used in the context of rational drug design targeting protein-protein interactions.

Analysis and Ranking of Protein-Protein Docking Models Using Inter-Residue Contacts and Inter-Molecular Contact Maps

KAUST Repository

Oliva, Romina

2015-07-01

In view of the increasing interest both in inhibitors of protein-protein interactions and in protein drugs themselves, analysis of the three-dimensional structure of protein-protein complexes is assuming greater relevance in drug design. In the many cases where an experimental structure is not available, protein-protein docking becomes the method of choice for predicting the arrangement of the complex. However, reliably scoring protein-protein docking poses is still an unsolved problem. As a consequence, the screening of many docking models is usually required in the analysis step, to possibly single out the correct ones. Here, making use of exemplary cases, we review our recently introduced methods for the analysis of protein complex structures and for the scoring of protein docking poses, based on the use of inter-residue contacts and their visualization in inter-molecular contact maps. We also show that the ensemble of tools we developed can be used in the context of rational drug design targeting protein-protein interactions.

MCNP perturbation technique for criticality analysis

International Nuclear Information System (INIS)

McKinney, G.W.; Iverson, J.L.

1995-01-01

The differential operator perturbation technique has been incorporated into the Monte Carlo N-Particle transport code MCNP and will become a standard feature of future releases. This feature includes first and/or second order terms of the Taylor Series expansion for response perturbations related to cross-section data (i.e., density, composition, etc.). Criticality analyses can benefit from this technique in that predicted changes in the track-length tally estimator of K eff may be obtained for multiple perturbations in a single run. A key advantage of this method is that a precise estimate of a small change in response (i.e., < 1%) is easily obtained. This technique can also offer acceptable accuracy, to within a few percent, for up to 20-30% changes in a response

A Homotopy-Perturbation analysis of the non-linear contaminant ...

African Journals Online (AJOL)

In this research work, a Homotopy-perturbation analysis of a non –linear contaminant flow equation with an initial continuous point source is provided. The equation is characterized by advection, diffusion and adsorption. We assume that the adsorption term is modeled by Freudlich Isotherm. We provide an approximation of ...

Determination of a silane intermolecular force field potential model from an ab initio calculation

International Nuclear Information System (INIS)

Li, Arvin Huang-Te; Chao, Sheng D.; Chang, Chien-Cheng

2010-01-01

Intermolecular interaction potentials of the silane dimer in 12 orientations have been calculated by using the Hartree-Fock (HF) self-consistent theory and the second-order Moeller-Plesset (MP2) perturbation theory. We employed basis sets from Pople's medium-size basis sets [up to 6-311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (up to the triply augmented correlation-consistent polarized valence quadruple-zeta basis set). We found that the minimum energy orientations were the G and H conformers. We have suggested that the Si-H attractions, the central silicon atom size, and electronegativity play essential roles in weakly binding of a silane dimer. The calculated MP2 potential data were employed to parametrize a five-site force field for molecular simulations. The Si-Si, Si-H, and H-H interaction parameters in a pairwise-additive, site-site potential model for silane molecules were regressed from the ab initio energies.

A non-perturbative analysis in finite volume gauge theory

International Nuclear Information System (INIS)

Koller, J.; State Univ. of New York, Stony Brook; Van Baal, P.; State Univ. of New York, Stony Brook

1988-01-01

We discuss SU(2) gauge theory on a three-torus using a finite volume expansion. Our discovery of natural coordinates allows us to obtain continuum results in a region where Monte Carlo data are also available. The obtained results agree well with the perturbative and semiclassical analysis for small volumes, and there is fair agreement with the Monte Carlo results in intermediate volumes. The simple picture which emerges for the approximate low energy dynamics is that of three interacting particles enclosed in a sphere, with zero total 'angular momentum'. The validity of an adiabatic approximation is investigated. The fundamentally new understanding gained, is that non-perturbative dynamics can be incorporated by imposing boundary conditions which arise through the nontrivial topology of configuration space. (orig.)

Perturbative analysis of multiple-field cosmological inflation

International Nuclear Information System (INIS)

Lahiri, Joydev; Bhattacharya, Gautam

2006-01-01

We develop a general formalism for analyzing linear perturbations in multiple-field cosmological inflation based on the gauge-ready approach. Our inflationary model consists of an arbitrary number of scalar fields with non-minimal kinetic terms. We solve the equations for scalar- and tensor-type perturbations during inflation to the first order in slow roll, and then obtain the super-horizon solutions for adiabatic and isocurvature perturbations after inflation. Analytic expressions for power-spectra and spectral indices arising from multiple-field inflation are presented

Competing Intramolecular vs. Intermolecular Hydrogen Bonds in Solution

Directory of Open Access Journals (Sweden)

Peter I. Nagy

2014-10-01

Full Text Available A hydrogen bond for a local-minimum-energy structure can be identified according to the definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation 2011 or by finding a special bond critical point on the density map of the structure in the framework of the atoms-in-molecules theory. Nonetheless, a given structural conformation may be simply favored by electrostatic interactions. The present review surveys the in-solution competition of the conformations with intramolecular vs. intermolecular hydrogen bonds for different types of small organic molecules. In their most stable gas-phase structure, an intramolecular hydrogen bond is possible. In a protic solution, the intramolecular hydrogen bond may disrupt in favor of two solute-solvent intermolecular hydrogen bonds. The balance of the increased internal energy and the stabilizing effect of the solute-solvent interactions regulates the new conformer composition in the liquid phase. The review additionally considers the solvent effects on the stability of simple dimeric systems as revealed from molecular dynamics simulations or on the basis of the calculated potential of mean force curves. Finally, studies of the solvent effects on the type of the intermolecular hydrogen bond (neutral or ionic in acid-base complexes have been surveyed.

Intermolecular cope-type hydroamination of alkenes and alkynes using hydroxylamines.

Science.gov (United States)

Moran, Joseph; Gorelsky, Serge I; Dimitrijevic, Elena; Lebrun, Marie-Eve; Bédard, Anne-Catherine; Séguin, Catherine; Beauchemin, André M

2008-12-31

The development of the Cope-type hydroamination as a method for the metal- and acid-free intermolecular hydroamination of hydroxylamines with alkenes and alkynes is described. Aqueous hydroxylamine reacts efficiently with alkynes in a Markovnikov fashion to give oximes and with strained alkenes to give N-alkylhydroxylamines, while unstrained alkenes are more challenging. N-Alkylhydroxylamines also display similar reactivity with strained alkenes and give modest to good yields with vinylarenes. Electron-rich vinylarenes lead to branched products while electron-deficient vinylarenes give linear products. A beneficial additive effect is observed with sodium cyanoborohydride, the extent of which is dependent on the structure of the hydroxylamine. The reaction conditions are found to be compatible with common protecting groups, free OH and NH bonds, as well as bromoarenes. Both experimental and theoretical results suggest the proton transfer step of the N-oxide intermediate is of vital importance in the intermolecular reactions of alkenes. Details are disclosed concerning optimization, reaction scope, limitations, and theoretical analysis by DFT, which includes a detailed molecular orbital description for the concerted hydroamination process and an exhaustive set of calculated potential energy surfaces for the reactions of various alkenes, alkynes, and hydroxylamines.

Localized-overlap approach to calculations of intermolecular interactions

Science.gov (United States)

Rob, Fazle

Symmetry-adapted perturbation theory (SAPT) based on the density functional theory (DFT) description of the monomers [SAPT(DFT)] is one of the most robust tools for computing intermolecular interaction energies. Currently, one can use the SAPT(DFT) method to calculate interaction energies of dimers consisting of about a hundred atoms. To remove the methodological and technical limits and extend the size of the systems that can be calculated with the method, a novel approach has been proposed that redefines the electron densities and polarizabilities in a localized way. In the new method, accurate but computationally expensive quantum-chemical calculations are only applied for the regions where it is necessary and for other regions, where overlap effects of the wave functions are negligible, inexpensive asymptotic techniques are used. Unlike other hybrid methods, this new approach is mathematically rigorous. The main benefit of this method is that with the increasing size of the system the calculation scales linearly and, therefore, this approach will be denoted as local-overlap SAPT(DFT) or LSAPT(DFT). As a byproduct of developing LSAPT(DFT), some important problems concerning distributed molecular response, in particular, the unphysical charge-flow terms were eliminated. Additionally, to illustrate the capabilities of SAPT(DFT), a potential energy function has been developed for an energetic molecular crystal of 1,1-diamino-2,2-dinitroethylene (FOX-7), where an excellent agreement with the experimental data has been found.

On dark energy isocurvature perturbation

International Nuclear Information System (INIS)

Liu, Jie; Zhang, Xinmin; Li, Mingzhe

2011-01-01

Determining the equation of state of dark energy with astronomical observations is crucially important to understand the nature of dark energy. In performing a likelihood analysis of the data, especially of the cosmic microwave background and large scale structure data the dark energy perturbations have to be taken into account both for theoretical consistency and for numerical accuracy. Usually, one assumes in the global fitting analysis that the dark energy perturbations are adiabatic. In this paper, we study the dark energy isocurvature perturbation analytically and discuss its implications for the cosmic microwave background radiation and large scale structure. Furthermore, with the current astronomical observational data and by employing Markov Chain Monte Carlo method, we perform a global analysis of cosmological parameters assuming general initial conditions for the dark energy perturbations. The results show that the dark energy isocurvature perturbations are very weakly constrained and that purely adiabatic initial conditions are consistent with the data

Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory.

Science.gov (United States)

Lao, Ka Un; Herbert, John M

2012-03-22

We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading to one-dimensional potential curves that become attractive rather than repulsive at short intermolecular separations. A scaling equation for (E(exch-ind)((30))), based on an exact formula for the first-order exchange correction, is introduced to approximate exchange effects beyond the SEA, and qualitatively correct potential energy curves that include third-order induction are thereby obtained. For induction-dominated systems, our results indicate that a "hybrid" SAPT approach, in which a dimer Hartree-Fock calculation is performed in order to obtain a correction for higher-order induction, is necessary not only to obtain quantitative binding energies but also to obtain qualitatively correct potential energy surfaces. These results underscore the need to develop higher-order exchange-induction formulas that go beyond the SEA. © 2012 American Chemical Society

Exact Controllability and Perturbation Analysis for Elastic Beams

International Nuclear Information System (INIS)

Moreles, Miguel Angel

2004-01-01

The Rayleigh beam is a perturbation of the Bernoulli-Euler beam. We establish convergence of the solution of the Exact Controllability Problem for the Rayleigh beam to the corresponding solution of the Bernoulli-Euler beam. Convergence is related to a Singular Perturbation Problem. The main tool in solving this perturbation problem is a weak version of a lower bound for hyperbolic polynomials

Intermolecular failure of L-type Ca2+ channel and ryanodine receptor signaling in hypertrophy.

Directory of Open Access Journals (Sweden)

Ming Xu

2007-02-01

Full Text Available Pressure overload-induced hypertrophy is a key step leading to heart failure. The Ca(2+-induced Ca(2+ release (CICR process that governs cardiac contractility is defective in hypertrophy/heart failure, but the molecular mechanisms remain elusive. To examine the intermolecular aspects of CICR during hypertrophy, we utilized loose-patch confocal imaging to visualize the signaling between a single L-type Ca(2+ channel (LCC and ryanodine receptors (RyRs in aortic stenosis rat models of compensated (CHT and decompensated (DHT hypertrophy. We found that the LCC-RyR intermolecular coupling showed a 49% prolongation in coupling latency, a 47% decrease in chance of hit, and a 72% increase in chance of miss in DHT, demonstrating a state of "intermolecular failure." Unexpectedly, these modifications also occurred robustly in CHT due at least partially to decreased expression of junctophilin, indicating that intermolecular failure occurs prior to cellular manifestations. As a result, cell-wide Ca(2+ release, visualized as "Ca(2+ spikes," became desynchronized, which contrasted sharply with unaltered spike integrals and whole-cell Ca(2+ transients in CHT. These data suggested that, within a certain limit, termed the "stability margin," mild intermolecular failure does not damage the cellular integrity of excitation-contraction coupling. Only when the modification steps beyond the stability margin does global failure occur. The discovery of "hidden" intermolecular failure in CHT has important clinical implications.

An analysis of the expected eccentricity perturbations for the second Radio Astronomy Explorer (RAE B)

Science.gov (United States)

Murphy, J. P.

1972-01-01

Analytical prediction of expected eccentricity perturbations for the RAE 2 lunar orbit shows that the eccentricity will grow linearly in time. Parametric inclination studies and analysis of perturbation equations establish a critical retrograde inclination of 116.565 at which the positive perturbation slope vanishes for a circular orbit about 1100 m above the lunar surface with an eccentricity constraint of less than 0.005 during a period of about one year.

Dense fluid self-diffusion coefficient calculations using perturbation theory and molecular dynamics

Directory of Open Access Journals (Sweden)

COELHO L. A. F.

1999-01-01

Full Text Available A procedure to correlate self-diffusion coefficients in dense fluids by using the perturbation theory (WCA coupled with the smooth-hard-sphere theory is presented and tested against molecular simulations and experimental data. This simple algebraic expression correlates well the self-diffusion coefficients of carbon dioxide, ethane, propane, ethylene, and sulfur hexafluoride. We have also performed canonical ensemble molecular dynamics simulations by using the Hoover-Nosé thermostat and the mean-square displacement formula to compute self-diffusion coefficients for the reference WCA intermolecular potential. The good agreement obtained from both methods, when compared with experimental data, suggests that the smooth-effective-sphere theory is a useful procedure to correlate diffusivity of pure substances.

Computational singular perturbation analysis of stochastic chemical systems with stiffness

Science.gov (United States)

Wang, Lijin; Han, Xiaoying; Cao, Yanzhao; Najm, Habib N.

2017-04-01

Computational singular perturbation (CSP) is a useful method for analysis, reduction, and time integration of stiff ordinary differential equation systems. It has found dominant utility, in particular, in chemical reaction systems with a large range of time scales at continuum and deterministic level. On the other hand, CSP is not directly applicable to chemical reaction systems at micro or meso-scale, where stochasticity plays an non-negligible role and thus has to be taken into account. In this work we develop a novel stochastic computational singular perturbation (SCSP) analysis and time integration framework, and associated algorithm, that can be used to not only construct accurately and efficiently the numerical solutions to stiff stochastic chemical reaction systems, but also analyze the dynamics of the reduced stochastic reaction systems. The algorithm is illustrated by an application to a benchmark stochastic differential equation model, and numerical experiments are carried out to demonstrate the effectiveness of the construction.

Intra-/Intermolecular Bifurcated Chalcogen Bonding in Crystal Structure of Thiazole/Thiadiazole Derived Binuclear (DiaminocarbenePdII Complexes

Directory of Open Access Journals (Sweden)

Alexander S. Mikherdov

2018-02-01

Full Text Available The coupling of cis-[PdCl2(CNXyl2] (Xyl = 2,6-Me2C6H3 with 4-phenylthiazol-2-amine in molar ratio 2:3 at RT in CH2Cl2 leads to binuclear (diaminocarbenePdII complex 3c. The complex was characterized by HRESI+-MS, 1H NMR spectroscopy, and its structure was elucidated by single-crystal XRD. Inspection of the XRD data for 3c and for three relevant earlier obtained thiazole/thiadiazole derived binuclear diaminocarbene complexes (3a EYOVIZ; 3b: EYOWAS; 3d: EYOVOF suggests that the structures of all these species exhibit intra-/intermolecular bifurcated chalcogen bonding (BCB. The obtained data indicate the presence of intramolecular S•••Cl chalcogen bonds in all of the structures, whereas varying of substituent in the 4th and 5th positions of the thiazaheterocyclic fragment leads to changes of the intermolecular chalcogen bonding type, viz. S•••π in 3a,b, S•••S in 3c, and S•••O in 3d. At the same time, the change of heterocyclic system (from 1,3-thiazole to 1,3,4-thiadiazole does not affect the pattern of non-covalent interactions. Presence of such intermolecular chalcogen bonding leads to the formation of one-dimensional (1D polymeric chains (for 3a,b, dimeric associates (for 3c, or the fixation of an acetone molecule in the hollow between two diaminocarbene complexes (for 3d in the solid state. The Hirshfeld surface analysis for the studied X-ray structures estimated the contributions of intermolecular chalcogen bonds in crystal packing of 3a–d: S•••π (3a: 2.4%; 3b: 2.4%, S•••S (3c: less 1%, S•••O (3d: less 1%. The additionally performed DFT calculations, followed by the topological analysis of the electron density distribution within the framework of Bader’s theory (AIM method, confirm the presence of intra-/intermolecular BCB S•••Cl/S•••S in dimer of 3c taken as a model system (solid state geometry. The AIM analysis demonstrates the presence of appropriate bond critical points for these

Perturbation analysis of nonlinear matrix population models

Directory of Open Access Journals (Sweden)

Hal Caswell

2008-03-01

Full Text Available Perturbation analysis examines the response of a model to changes in its parameters. It is commonly applied to population growth rates calculated from linear models, but there has been no general approach to the analysis of nonlinear models. Nonlinearities in demographic models may arise due to density-dependence, frequency-dependence (in 2-sex models, feedback through the environment or the economy, and recruitment subsidy due to immigration, or from the scaling inherent in calculations of proportional population structure. This paper uses matrix calculus to derive the sensitivity and elasticity of equilibria, cycles, ratios (e.g. dependency ratios, age averages and variances, temporal averages and variances, life expectancies, and population growth rates, for both age-classified and stage-classified models. Examples are presented, applying the results to both human and non-human populations.

All rights reserved Intermolecular Model Potentials and Virial ...

African Journals Online (AJOL)

ADOWIE PERE

Intermolecular Model Potentials and Virial Coefficients from Acoustic Data. 1* ... method of cluster expansion. Its merit is that, ... their determination is by the analyses of isothermal p- ρ-y data ... Carlo simulation method to calculate volumetric.

Perturbative anyon gas

International Nuclear Information System (INIS)

Dasnieres de Veigy, A.; Ouvry, S.; Paris-6 Univ., 75

1992-06-01

The problem of the statistical mechanics of an anyon gas is addressed. A perturbative analysis in the anyonic coupling constant α is reviewed, and the thermodynamical potential is computed at first and second order. An adequate second quantized formalism (field theory at finite temperature) is proposed. At first order in perturbation theory, the results are strikingly simple: only the second virial coefficient close to bosonic statistics is corrected. At second order, however, the complexity of the anyon model appears. One can compute exactly the perturbative correction to each cluster coefficient. However, and contrary to first order, a closed expression for the equation of state seems out of reach. As an illustration, the perturbative expressions of a 3 , a 4 , a 5 and a 6 are given at second order. Finally, using the same formalism, the equation of state of an anyon gas in a constant magnetic field is analyzed at first order in perturbation theory. (K.A.) 16 refs.; 3 figs.; 7 tabs

Systems Perturbation Analysis of a Large-Scale Signal Transduction Model Reveals Potentially Influential Candidates for Cancer Therapeutics

Science.gov (United States)

Puniya, Bhanwar Lal; Allen, Laura; Hochfelder, Colleen; Majumder, Mahbubul; Helikar, Tomáš

2016-01-01

Dysregulation in signal transduction pathways can lead to a variety of complex disorders, including cancer. Computational approaches such as network analysis are important tools to understand system dynamics as well as to identify critical components that could be further explored as therapeutic targets. Here, we performed perturbation analysis of a large-scale signal transduction model in extracellular environments that stimulate cell death, growth, motility, and quiescence. Each of the model’s components was perturbed under both loss-of-function and gain-of-function mutations. Using 1,300 simulations under both types of perturbations across various extracellular conditions, we identified the most and least influential components based on the magnitude of their influence on the rest of the system. Based on the premise that the most influential components might serve as better drug targets, we characterized them for biological functions, housekeeping genes, essential genes, and druggable proteins. The most influential components under all environmental conditions were enriched with several biological processes. The inositol pathway was found as most influential under inactivating perturbations, whereas the kinase and small lung cancer pathways were identified as the most influential under activating perturbations. The most influential components were enriched with essential genes and druggable proteins. Moreover, known cancer drug targets were also classified in influential components based on the affected components in the network. Additionally, the systemic perturbation analysis of the model revealed a network motif of most influential components which affect each other. Furthermore, our analysis predicted novel combinations of cancer drug targets with various effects on other most influential components. We found that the combinatorial perturbation consisting of PI3K inactivation and overactivation of IP3R1 can lead to increased activity levels of apoptosis

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil

Science.gov (United States)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2014-06-01

In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

Calculation of intermolecular potentials for H2−H2 and H2−O2 dimers ab initio and prediction of second virial coefficients

International Nuclear Information System (INIS)

Pham Van, Tat; Deiters, Ulrich K.

2015-01-01

Highlights: • We construct the angular orientations of dimers H 2 −H 2 and H 2 −O 2 . • We calculate the ab initio intermolecular interaction energies for all built orientations. • Extrapolating the interaction energies to the complete basis set limit aug-cc-pV23Z. • We develop two 5-site ab initio intermolecular potentials of dimers H 2 −H 2 , H 2 −O 2 . • Calculating the virial coefficients of dimer H 2 −H 2 and H 2 −O 2 . - Abstract: The intermolecular interaction potentials of the dimers H 2 −H 2 and H 2 −O 2 were calculated from quantum mechanics, using coupled-cluster theory CCSD(T) and correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3); the results were extrapolated to the basis set limit aug-cc-pV23Z. The interaction energies were corrected for the basis set superposition error with the counterpoise scheme. For comparison also Møller–Plesset perturbation theory (at levels 2–4) with the basis sets aug-cc-pVTZ were considered, but the results proved inferior. The quantum mechanical results were used to construct analytical pair potential functions. From these functions the second virial coefficients of hydrogen and the cross virial coefficients of the hydrogen–oxygen system were obtained by integration; in both cases corrections for quantum effects were included. The results agree well with experimental data, if available, or with empirical correlations

Perturbative analysis of transport and fluctuation studies on RFX

International Nuclear Information System (INIS)

Martini, S.

2002-01-01

On the RFX reversed field pinch different transport mechanisms govern the centre and the edge of the plasma. Core transport is driven by parallel transport in a stochastic magnetic field, giving rise to an outward directed particle convection velocity. At the edge, roughly corresponding to the region outside the toroidal field reversal surface (where q=0), electrostatic fluctuations are an important loss channel, but more than 50% of the power losses have been associated to localized plasma-wall interaction due to the non-axisymmetric magnetic perturbations caused by locked modes. In the paper we present the most recent progress made in the modeling and understanding of the above mechanisms underlying particle and energy transport. The paper also discusses the correlations between core and edge transport phenomena. The main tools are perturbative transport studies by pellet injection and the analysis of the contribution of intermittency processes to particle transport in the edge. (author)

Beyond perturbation introduction to the homotopy analysis method

CERN Document Server

Liao, Shijun

2003-01-01

Solving nonlinear problems is inherently difficult, and the stronger the nonlinearity, the more intractable solutions become. Analytic approximations often break down as nonlinearity becomes strong, and even perturbation approximations are valid only for problems with weak nonlinearity.This book introduces a powerful new analytic method for nonlinear problems-homotopy analysis-that remains valid even with strong nonlinearity. In Part I, the author starts with a very simple example, then presents the basic ideas, detailed procedures, and the advantages (and limitations) of homotopy analysis. Part II illustrates the application of homotopy analysis to many interesting nonlinear problems. These range from simple bifurcations of a nonlinear boundary-value problem to the Thomas-Fermi atom model, Volterra''s population model, Von Kármán swirling viscous flow, and nonlinear progressive waves in deep water.Although the homotopy analysis method has been verified in a number of prestigious journals, it has yet to be ...

Ab initio and Gordon--Kim intermolecular potentials for two nitrogen molecules

International Nuclear Information System (INIS)

Ree, F.H.; Winter, N.W.

1980-01-01

Both ab initio MO--LCAO--SCF and the electron-gas (or Gordon--Kim) methods have been used to compute the intermolecular potential (Phi) of N 2 molecules for seven different N 2 --N 2 orientations. The ab initio calculations were carried out using a [4s3p] contracted Gaussian basis set with and without 3d polarization functions. The larger basis set provides adequate results for Phi>0.002 hartree or intermolecular separations less than 6.5--7 bohr. We use a convenient analytic expression to represent the ab initio data in terms of the intermolecular distance and three angles defining the orientations of the two N 2 molecules. The Gordon--Kim method with Rae's self-exchange correction yields Phi, which agrees reasonably well over a large repulsive range. However, a detailed comparison of the electron kinetic energy contributions shows a large difference between the ab initio and the Gordon--Kim calculations. Using the ab initio data we derive an atom--atom potential of the two N 2 molecules. Although this expression does not accurately fit the data at some orientations, its spherical average agrees with the corresponding average of the ab initio Phi remarkably well. The spherically averaged ab initio Phi is also compared with the corresponding quantities derived from experimental considerations. The approach of the ab initio Phi to the classical quadrupole--quadrupole interaction at large intermolecular separation is also discussed

Unmatched Projector/Backprojector Pairs: Perturbation and Convergence Analysis

DEFF Research Database (Denmark)

Elfving, Tommy; Hansen, Per Christian

2018-01-01

are not each other's transpose. Surprisingly, the influence of such errors in algebraic iterative reconstruction methods has received little attention in the literature. The goal of this paper is to perform a rigorous first-order perturbation analysis of the minimization problems underlying the algebraic...... methods in order to understand the role played by the nonmatch of the matrices. We also study the convergence properties of linear stationary iterations based on unmatched matrix pairs, leading to insight into the behavior of some important row-and column-oriented algebraic iterative methods. We conclude...

Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer.

Science.gov (United States)

Hanni, Matti; Lantto, Perttu; Ilias, Miroslav; Jensen, Hans Jorgen Aagaard; Vaara, Juha

2007-10-28

Relativistic effects on the (129)Xe nuclear magnetic resonance shielding and (131)Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe(2) system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular interaction-induced binary chemical shift delta, the anisotropy of the shielding tensor Deltasigma, and the NQC constant along the internuclear axis chi( parallel) are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full leading-order one-electron Breit-Pauli perturbation theory (BPPT) is applied using a common gauge origin. Electron correlation effects are studied at the nonrelativistic (NR) coupled-cluster singles and doubles with perturbational triples [CCSD(T)] level of theory. The fully relativistic second-order Moller-Plesset many-body perturbation (DMP2) theory is used to examine the cross coupling between correlation and relativity on NQC. The same is investigated for delta and Deltasigma by BPPT with a density functional theory model. A semiquantitative agreement between the BPPT and DHF binary property curves is obtained for delta and Deltasigma in Xe(2). For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other hand, for the BPPT-based cross coupling of relativity and correlation. For chi( parallel), the fully relativistic DMP2 results obtain a correction for NR correlation effects beyond MP2. The computed temperature dependence of the second virial coefficient of the (129)Xe nuclear shielding is compared to experiment in Xe gas. Our best results, obtained with the piecewise approximation for the binary chemical shift combined with the

Cohesion: a scientific history of intermolecular forces

National Research Council Canada - National Science Library

Rowlinson, J. S

2002-01-01

.... The final section gives an account of the successful use in the 20th century of quantum mechanics and statistical mechanics to resolve most of the remaining problems. Throughout the last 300 years there have been periods of tremendous growth in our understanding of intermolecular forces but such interest proved to be unsustainable, and long periods of...

Non-Perturbative Asymptotic Improvement of Perturbation Theory and Mellin-Barnes Representation

Directory of Open Access Journals (Sweden)

Samuel Friot

2010-10-01

Full Text Available Using a method mixing Mellin-Barnes representation and Borel resummation we show how to obtain hyperasymptotic expansions from the (divergent formal power series which follow from the perturbative evaluation of arbitrary ''N-point'' functions for the simple case of zero-dimensional φ4 field theory. This hyperasymptotic improvement appears from an iterative procedure, based on inverse factorial expansions, and gives birth to interwoven non-perturbative partial sums whose coefficients are related to the perturbative ones by an interesting resurgence phenomenon. It is a non-perturbative improvement in the sense that, for some optimal truncations of the partial sums, the remainder at a given hyperasymptotic level is exponentially suppressed compared to the remainder at the preceding hyperasymptotic level. The Mellin-Barnes representation allows our results to be automatically valid for a wide range of the phase of the complex coupling constant, including Stokes lines. A numerical analysis is performed to emphasize the improved accuracy that this method allows to reach compared to the usual perturbative approach, and the importance of hyperasymptotic optimal truncation schemes.

Reliability importance analysis of Markovian systems at steady state using perturbation analysis

Energy Technology Data Exchange (ETDEWEB)

Phuc Do Van [Institut Charles Delaunay - FRE CNRS 2848, Systems Modeling and Dependability Group, Universite de technologie de Troyes, 12, rue Marie Curie, BP 2060-10010 Troyes cedex (France); Barros, Anne [Institut Charles Delaunay - FRE CNRS 2848, Systems Modeling and Dependability Group, Universite de technologie de Troyes, 12, rue Marie Curie, BP 2060-10010 Troyes cedex (France)], E-mail: anne.barros@utt.fr; Berenguer, Christophe [Institut Charles Delaunay - FRE CNRS 2848, Systems Modeling and Dependability Group, Universite de technologie de Troyes, 12, rue Marie Curie, BP 2060-10010 Troyes cedex (France)

2008-11-15

Sensitivity analysis has been primarily defined for static systems, i.e. systems described by combinatorial reliability models (fault or event trees). Several structural and probabilistic measures have been proposed to assess the components importance. For dynamic systems including inter-component and functional dependencies (cold spare, shared load, shared resources, etc.), and described by Markov models or, more generally, by discrete events dynamic systems models, the problem of sensitivity analysis remains widely open. In this paper, the perturbation method is used to estimate an importance factor, called multi-directional sensitivity measure, in the framework of Markovian systems. Some numerical examples are introduced to show why this method offers a promising tool for steady-state sensitivity analysis of Markov processes in reliability studies.

Reliability importance analysis of Markovian systems at steady state using perturbation analysis

International Nuclear Information System (INIS)

Phuc Do Van; Barros, Anne; Berenguer, Christophe

2008-01-01

Sensitivity analysis has been primarily defined for static systems, i.e. systems described by combinatorial reliability models (fault or event trees). Several structural and probabilistic measures have been proposed to assess the components importance. For dynamic systems including inter-component and functional dependencies (cold spare, shared load, shared resources, etc.), and described by Markov models or, more generally, by discrete events dynamic systems models, the problem of sensitivity analysis remains widely open. In this paper, the perturbation method is used to estimate an importance factor, called multi-directional sensitivity measure, in the framework of Markovian systems. Some numerical examples are introduced to show why this method offers a promising tool for steady-state sensitivity analysis of Markov processes in reliability studies

Application of functional analysis to perturbation theory of differential equations. [nonlinear perturbation of the harmonic oscillator

Science.gov (United States)

Bogdan, V. M.; Bond, V. B.

1980-01-01

The deviation of the solution of the differential equation y' = f(t, y), y(O) = y sub O from the solution of the perturbed system z' = f(t, z) + g(t, z), z(O) = z sub O was investigated for the case where f and g are continuous functions on I x R sup n into R sup n, where I = (o, a) or I = (o, infinity). These functions are assumed to satisfy the Lipschitz condition in the variable z. The space Lip(I) of all such functions with suitable norms forms a Banach space. By introducing a suitable norm in the space of continuous functions C(I), introducing the problem can be reduced to an equivalent problem in terminology of operators in such spaces. A theorem on existence and uniqueness of the solution is presented by means of Banach space technique. Norm estimates on the rate of growth of such solutions are found. As a consequence, estimates of deviation of a solution due to perturbation are obtained. Continuity of the solution on the initial data and on the perturbation is established. A nonlinear perturbation of the harmonic oscillator is considered a perturbation of equations of the restricted three body problem linearized at libration point.

A perturbation-based model for rectifier circuits

Directory of Open Access Journals (Sweden)

Vipin B. Vats

2006-01-01

Full Text Available A perturbation-theoretic analysis of rectifier circuits is presented. The governing differential equation of the half-wave rectifier with capacitor filter is analyzed by expanding the output voltage as a Taylor series with respect to an artificially introduced parameter in the nonlinearity of the diode characteristic as is done in quantum theory. The perturbation parameter introduced in the analysis is independent of the circuit components as compared to the method presented by multiple scales. The various terms appearing in the perturbation series are then modeled in the form of an equivalent circuit. This model is subsequently used in the analysis of full-wave rectifier. Matlab simulation results are included which confirm the validity of the theoretical formulations. Perturbation analysis acts a helpful tool in analyzing time-varying systems and chaotic systems.

The Effect of Different Perturbations on the Stability Analysis of Light Water Reactors

International Nuclear Information System (INIS)

Dykin, Victor

2010-09-01

Neutron noise analysis techniques are studied and developed, with primary use of determining the stability of Boiling Water Reactors (BWRs). In particular, the role of a specific perturbation prevailing in Light Water Reactors, the propagating density perturbation, in the stability of BWRs and on the noise field of LWRs in general, is investigated by considering three topics. In the first topics, we investigate how the neutronic response of the reactor, usually described as a second order system driven by a white noise driving force, is affected by a non-white driving force. This latter arises from the reactivity effect of the propagating density perturbations. The investigation is performed by using spectral and correlation analysis. Propagating perturbations with different velocities are analyzed. We investigate how the accuracy of the determination of the so-called decay ratio (DR) of the system, based on the assumption of white noise driving force, deteriorates with deviations from the white noise character of the driving force. In the second topics, the space dependence of the neutron noise, induced by propagating density perturbations, represented through the perturbation of the absorption, is determined and discussed. A full analytical solution was obtained by the use of the Green's function technique. The solution was analyzed for different frequencies and different system sizes. An interesting new interference effect between the point-kinetic and space-dependent components of the induced noise was discovered and interpreted in physical terms. In the last topics, a non-linear stability analysis of a BWR is performed, using so called Reduced Order Model (ROM) techniques. A ROM is usually constructed by reducing the full set of 3D space-time dependent neutron-kinetics, thermal-hydraulics and heat transfer equations to time-dependent ones, by considering space dependence in a lumped parameter model (one or two discrete channels). The main novelty of our work

Orientation correlation and intermolecular structure of GeCl4, VCl4 and other tetrachloride liquids

International Nuclear Information System (INIS)

Nath, P.P.; Sarkar, S.; Joarder, R.N.

2007-01-01

The intermolecular structure and correlation of GeCl 4 , VCl 4 and other tetrachloride liquids can be well described by Misawa's orientation correlation model originally applied to liquid CCl 4 . The model supports on average a specific 'corner' to 'face' correlation, but evidently very different from 'Apollo' type model. The Misawa model appears to work, in some respect, even better than reference interaction site model (RISM) used for long to describe intermolecular structure of such molecular systems. The test and comparison are made through the calculation of small asymmetric part of the intermolecular structure and evaluation of partial atom-atom distribution functions

Dancing Crystals: A Dramatic Illustration of Intermolecular Forces

Science.gov (United States)

Mundell, Donald W.

2007-01-01

Crystals of naphthalene form on the surface of an acetone solution and dance about in an animated fashion illustrating surface tension, crystallization, and intermolecular forces. Additional experiments reveal the properties of the solution. Flows within the solutions can be visualized by various means. Previous demonstrations of surface motion…

Multigroup perturbation model for kinetic analysis of nuclear reactors

International Nuclear Information System (INIS)

Souza, G.M.

1989-01-01

The scope of this work is the development of a multigroup perturbation theory for the purpose of Kinetic and dynamic analysis of nuclear reactors. The equations that describe the reactor behavior were presented in all generality and written in the shorthand notation of matrices and vectors. In the derivation of those equations indetermined operators and discretizing factors were introduced and then determined by comparision with conventional equations. Fick's Law was developed in higher orders for neutron and importance current density. The solution of the direct and adjoint fields were represented by combination of the eigenfunctions of the B and B* operators and the eigenvalue modulus equality was established mathematically. In the derivation of the reactivity expression the B operator perturbation was split in two non coupled to the flux form and level. The prompt neutrons effective mean life was derived from reactor equations and importance conservation. The establishment of the Nordheim's equation, although modified, was based on Gandini. Finally, a mathematical interpretation of the flux-trap region was avented. (author)

Phase transitions in liquids with directed intermolecular bonding

OpenAIRE

Son, L.; Ryltcev, R.

2005-01-01

Liquids with quasi - chemical bonding between molecules are described in terms of vertex model. It is shown that this bonding results in liquid - liquid phase transition, which occurs between phases with different mean density of intermolecular bonds. The transition may be suggested to be a universal phenomena for those liquids.

Intermolecular spectroscopy

International Nuclear Information System (INIS)

Gelbart, W.M.

1980-01-01

In this article some of the theoretical background is presented for the following papers on 'Intermolecular Spectroscopy and Dynamical Properties of Dense Systems'. In Section 1 we outline a simple semi-classical description of the interaction between optical radiation and matter. The motion of a many-body polarizability is introduced; limiting forms of this complicated quantity lead to the familiar cases of light scattering spectra. In Section 2 we consider the linear response approximation, and the equation of motion for the many-body density matrix is solved to first order in the matter-radiation interaction. The often quoted fluctuation-dissipation theorem and the time-dependent, equilibrium correlation functions are discussed. Section 3 treats the problem of the local field. In Section 4 we consider the special case of collision-induced light scattering by atomic fluids in the low-density limit. This allows us to focus on determining the interaction polarizability for simple gases. Finally, in Section 5 we distinguish between collision-induced and multiple light scattering, and discuss the double-light-scattering analyses which provide new information about critical and thermodynamically unstable fluids. (KBE)

Output synchronization of chaotic systems under nonvanishing perturbations

Energy Technology Data Exchange (ETDEWEB)

Lopez-Mancilla, Didier [Departamento de Ciencias Exactas y Tecnologicas, Centro Universitario de los Lagos, Universidad de Guadalajara (CULagos-UdeG), Enrique Diaz de Leon s/n, 47460 Lagos de Moreno, Jal. (Mexico)], E-mail: didier@uabc.mx; Cruz-Hernandez, Cesar [Electronics and Telecommunications Department, Scientific Research and Advanced Studies of Ensenada (CICESE), Km. 107, Carretera Tijuana-Ensenada, 22860 Ensenada, B.C. (Mexico)], E-mail: ccruz@cicese.mx

2008-08-15

In this paper, an analysis for chaos synchronization under nonvanishing perturbations is presented. In particular, we use model-matching approach from nonlinear control theory for output synchronization of identical and nonidentical chaotic systems under nonvanishing perturbations in a master-slave configuration. We show that the proposed approach is indeed suitable to synchronize a class of perturbed slaves with a chaotic master system; that is the synchronization error trajectories remain bounded if the perturbations satisfy some conditions. In order to illustrate this robustness synchronization property, we present two cases of study: (i) for identical systems, a pair of coupled Roessler systems, the first like a master and the other like a perturbed slave, and (ii) for nonidentical systems, a Chua's circuit driving a Roessler/slave system with a perturbed control law, in both cases a quantitative analysis on the perturbation is included.

Output synchronization of chaotic systems under nonvanishing perturbations

International Nuclear Information System (INIS)

Lopez-Mancilla, Didier; Cruz-Hernandez, Cesar

2008-01-01

In this paper, an analysis for chaos synchronization under nonvanishing perturbations is presented. In particular, we use model-matching approach from nonlinear control theory for output synchronization of identical and nonidentical chaotic systems under nonvanishing perturbations in a master-slave configuration. We show that the proposed approach is indeed suitable to synchronize a class of perturbed slaves with a chaotic master system; that is the synchronization error trajectories remain bounded if the perturbations satisfy some conditions. In order to illustrate this robustness synchronization property, we present two cases of study: (i) for identical systems, a pair of coupled Roessler systems, the first like a master and the other like a perturbed slave, and (ii) for nonidentical systems, a Chua's circuit driving a Roessler/slave system with a perturbed control law, in both cases a quantitative analysis on the perturbation is included

Digital communication through intermolecular fluorescence modulation.

Science.gov (United States)

Raymo, F M; Giordani, S

2001-06-14

[see reaction]. Ultraminiaturized processors incorporating molecular components can be developed only after devising efficient strategies to communicate signals at the molecular level. We have demonstrated that a three-state molecular switch responds to ultraviolet light, visible light, and H+, attenuating the emission intensity of a fluorescent probe. Intermolecular communication is responsible for the transduction of three input signals into a single optical output. The behavior of the communicating ensemble of molecules corresponds to that of a logic circuit incorporating seven gates.

Singular perturbation of simple eigenvalues

International Nuclear Information System (INIS)

Greenlee, W.M.

1976-01-01

Two operator theoretic theorems which generalize those of asymptotic regular perturbation theory and which apply to singular perturbation problems are proved. Application of these theorems to concrete problems is involved, but the perturbation expansions for eigenvalues and eigenvectors are developed in terms of solutions of linear operator equations. The method of correctors, as well as traditional boundary layer techniques, can be used to apply these theorems. The current formulation should be applicable to highly singular ''hard core'' potential perturbations of the radial equation of quantum mechanics. The theorems are applied to a comparatively simple model problem whose analysis is basic to that of the quantum mechanical problem

Intermolecular detergent-membrane protein noes for the characterization of the dynamics of membrane protein-detergent complexes.

Science.gov (United States)

Eichmann, Cédric; Orts, Julien; Tzitzilonis, Christos; Vögeli, Beat; Smrt, Sean; Lorieau, Justin; Riek, Roland

2014-12-11

The interaction between membrane proteins and lipids or lipid mimetics such as detergents is key for the three-dimensional structure and dynamics of membrane proteins. In NMR-based structural studies of membrane proteins, qualitative analysis of intermolecular nuclear Overhauser enhancements (NOEs) or paramagnetic resonance enhancement are used in general to identify the transmembrane segments of a membrane protein. Here, we employed a quantitative characterization of intermolecular NOEs between (1)H of the detergent and (1)H(N) of (2)H-perdeuterated, (15)N-labeled α-helical membrane protein-detergent complexes following the exact NOE (eNOE) approach. Structural considerations suggest that these intermolecular NOEs should show a helical-wheel-type behavior along a transmembrane helix or a membrane-attached helix within a membrane protein as experimentally demonstrated for the complete influenza hemagglutinin fusion domain HAfp23. The partial absence of such a NOE pattern along the amino acid sequence as shown for a truncated variant of HAfp23 and for the Escherichia coli inner membrane protein YidH indicates the presence of large tertiary structure fluctuations such as an opening between helices or the presence of large rotational dynamics of the helices. Detergent-protein NOEs thus appear to be a straightforward probe for a qualitative characterization of structural and dynamical properties of membrane proteins embedded in detergent micelles.

Geometric singular perturbation analysis of systems with friction

DEFF Research Database (Denmark)

Bossolini, Elena

This thesis is concerned with the application of geometric singular perturbation theory to mechanical systems with friction. The mathematical background on geometric singular perturbation theory, on the blow-up method, on non-smooth dynamical systems and on regularization is presented. Thereafter......, two mechanical problems with two different formulations of the friction force are introduced and analysed. The first mechanical problem is a one-dimensional spring-block model describing earthquake faulting. The dynamics of earthquakes is naturally a multiple timescale problem: the timescale...... scales. The action of friction is generally explained as the loss and restoration of linkages between the surface asperities at the molecular scale. However, the consequences of friction are noticeable at much larger scales, like hundreds of kilometers. By using geometric singular perturbation theory...

Intermolecular interactions in the condensed phase

DEFF Research Database (Denmark)

Christensen, Anders S.; Kromann, Jimmy Charnley; Jensen, Jan Halborg

2017-01-01

To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy...... and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need...

Development of a sensitivity analysis systems in nuclear reactors through generalized perturbation theory at first order in 2 D geometries

International Nuclear Information System (INIS)

Garcia, Juan Matias

2005-01-01

Perturbation Methods represent a powerful tool to do sensitivity analysis, and they found many aplications in nuclear engineering.As an introduction to this kind of analysis, we develope a program that apply the Generalized Perturbation Theory or GPT Method to bidimensional system of rectangular geometry.We first consider an homogeneous system of non-multiplying material and then an heterogeneous system with region of multiplying material, with the intention of make concret aplications of perturbation method to nuclear engineering problems.The program, that we called Pert, determines neutron fluxes and importance functions applying the Multigroup Diffusion Theory; and also solves the integrals required to calculate sensitivity coefficients.Using this perturbation methods we could verify the low computational cost required to make this kind of analysis and the simplicity of the equations systems involved, allowing us to make elaborates sensitivity analysis for the responses of our interest

Intermolecular interaction potentials of the methane dimer from the local density approximation

International Nuclear Information System (INIS)

Chen Xiangrong; Bai Yulin; Zhu Jun; Yang Xiangdong

2004-01-01

The intermolecular interaction potentials of methane (CH 4 ) dimer are calculated within the density functional theory in the local density approximation (LDA). It is found that the calculated potentials have minima when the intermolecular distance of CH 4 dimer is about 7.0 a.u., which is in good agreement with the experiment. The depth of the potential is 0.017 eV. The results obtained by our LDA calculations seem to agree well with those obtained by MP2, MP3, and CCSD from the Moeller-Plesset and coupled cluster methods by Tsuzuki et al. and with the experimental data

Study of intermolecular interactions in binary mixtures of ethanol in methanol

Science.gov (United States)

Maharolkar, Aruna P.; Khirade, P. W.; Murugkar, A. G.

2016-05-01

Present paper deals with study of physicochemical properties like viscosity, density and refractive index for the binary mixtures of ethanol and methanol over the entire concentration range were measured at 298.15 K. The experimental data further used to determine the excess properties viz. excess molar volume, excess viscosity, excess molar refraction. The values of excess properties further fitted with Redlich-Kister (R-K Fit) equation to calculate the binary coefficients and standard deviation. The resulting excess parameters are used to indicate the presence of intermolecular interactions and strength of intermolecular interactions between the molecules in the binary mixtures. Excess parameters indicate structure making factor in the mixture predominates in the system.

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

Energy Technology Data Exchange (ETDEWEB)

Pastorczak, Ewa; Prlj, Antonio; Corminboeuf, Clémence, E-mail: clemence.corminboeuf@epfl.ch [Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Gonthier, Jérôme F. [Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 (United States)

2015-12-14

We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of Mayer [Int. J. Quantum Chem. 23(2), 341–363 (1983)] and the recently introduced zeroth-order wavefunction [J. F. Gonthier and C. Corminboeuf, J. Chem. Phys. 140(15), 154107 (2014)]. The scheme decomposes the interaction energy between weakly bound fragments located within the same molecule into physically meaningful components, i.e., electrostatic-exchange, induction, and dispersion. Here, we discuss the key steps of the approach and demonstrate that a single-determinant wavefunction can already deliver a detailed and insightful description of a wide range of intramolecular non-covalent phenomena such as hydrogen bonds, dihydrogen contacts, and π − π stacking interactions. Intra-SAPT is also used to shed the light on competing intra- and intermolecular interactions.

Modeling Adsorption-Desorption Processes at the Intermolecular Interactions Level

Science.gov (United States)

Varfolomeeva, Vera V.; Terentev, Alexey V.

2018-01-01

Modeling of the surface adsorption and desorption processes, as well as the diffusion, are of considerable interest for the physical phenomenon under study in ground tests conditions. When imitating physical processes and phenomena, it is important to choose the correct parameters to describe the adsorption of gases and the formation of films on the structural materials surface. In the present research the adsorption-desorption processes on the gas-solid interface are modeled with allowance for diffusion. Approaches are proposed to describe the adsorbate distribution on the solid body surface at the intermolecular interactions level. The potentials of the intermolecular interaction of water-water, water-methane and methane-methane were used to adequately modeling the real physical and chemical processes. The energies calculated by the B3LYP/aug-cc-pVDZ method. Computational algorithms for determining the average molecule area in a dense monolayer, are considered here. Differences in modeling approaches are also given: that of the proposed in this work and the previously approved probabilistic cellular automaton (PCA) method. It has been shown that the main difference is due to certain limitations of the PCA method. The importance of accounting the intermolecular interactions via hydrogen bonding has been indicated. Further development of the adsorption-desorption processes modeling will allow to find the conditions for of surface processes regulation by means of quantity adsorbed molecules control. The proposed approach to representing the molecular system significantly shortens the calculation time in comparison with the use of atom-atom potentials. In the future, this will allow to modeling the multilayer adsorption at a reasonable computational cost.

Perturbation method for fuel evolution and shuffling analysis

International Nuclear Information System (INIS)

Gandini, A.

1987-01-01

A perturbation methodology is described by which the behaviour of a reactor system during burnup can be analyzed making use of Generalized Perturbation Theory (GPT) codes already available in the linear domain. Typical quantities that can be studied with the proposed methodology are the amount of a specified material at the end of cycle, the fluence in a specified region, the residual reactivity at end of reactor life cycle. The potentiality of the method for fuel shuffling studies is also described. (author)

Large-order perturbation theory

International Nuclear Information System (INIS)

Wu, T.T.

1982-01-01

The original motivation for studying the asymptotic behavior of the coefficients of perturbation series came from quantum field theory. An overview is given of some of the attempts to understand quantum field theory beyond finite-order perturbation series. At least is the case of the Thirring model and probably in general, the full content of a relativistic quantum field theory cannot be recovered from its perturbation series. This difficulty, however, does not occur in quantum mechanics, and the anharmonic oscillator is used to illustrate the methods used in large-order perturbation theory. Two completely different methods are discussed, the first one using the WKB approximation, and a second one involving the statistical analysis of Feynman diagrams. The first one is well developed and gives detailed information about the desired asymptotic behavior, while the second one is still in its infancy and gives instead information about the distribution of vertices of the Feynman diagrams

SAMPO: a code system giving different orders of approximation for sensitivity and perturbation analysis

International Nuclear Information System (INIS)

Estiot, J.C.; Salvatores, M.; Palmiotti, G.

1981-01-01

We present the characteristics of SAMPO, a one dimension transport theory code system, which is used for the following types of calculation: sensitivity analysis for functional linear or bi-linear on the direct or adjoint flux and their ratios; classic perturbation analysis. First order calculations, as well higher order, can be presented

Perturbation analysis of octupoles in circular accelerators

International Nuclear Information System (INIS)

Moohyun Yoon

1998-01-01

The octupole effects in a circular accelerator are analyzed using a first-order canonical perturbation theory. It is shown that, to the first order, the nonlinear amplitude-dependent tune shifts due to an octupole are composed of two types: terms of second order and terms of fourth order in betatron-oscillation amplitudes. The fourth-order part of tune shifts is expressed in terms of distortion functions. Distortion functions are also expanded in harmonics to express the higher-order tune shifts in harmonically expanded form. Finally, the results are applied to an accelerator and compared with the results of numerical tracking of particles. Laskar's algorithm for numerical analysis of the fundamental frequency is used to determine tunes from the tracking data, in which the error becomes inversely proportional to the cube of the number of data points. (author)

Non-adiabatic perturbations in multi-component perfect fluids

Energy Technology Data Exchange (ETDEWEB)

Koshelev, N.A., E-mail: koshna71@inbox.ru [Ulyanovsk State University, Leo Tolstoy str 42, 432970 (Russian Federation)

2011-04-01

The evolution of non-adiabatic perturbations in models with multiple coupled perfect fluids with non-adiabatic sound speed is considered. Instead of splitting the entropy perturbation into relative and intrinsic parts, we introduce a set of symmetric quantities, which also govern the non-adiabatic pressure perturbation in models with energy transfer. We write the gauge invariant equations for the variables that determine on a large scale the non-adiabatic pressure perturbation and the rate of changes of the comoving curvature perturbation. The analysis of evolution of the non-adiabatic pressure perturbation has been made for several particular models.

Non-adiabatic perturbations in multi-component perfect fluids

International Nuclear Information System (INIS)

Koshelev, N.A.

2011-01-01

The evolution of non-adiabatic perturbations in models with multiple coupled perfect fluids with non-adiabatic sound speed is considered. Instead of splitting the entropy perturbation into relative and intrinsic parts, we introduce a set of symmetric quantities, which also govern the non-adiabatic pressure perturbation in models with energy transfer. We write the gauge invariant equations for the variables that determine on a large scale the non-adiabatic pressure perturbation and the rate of changes of the comoving curvature perturbation. The analysis of evolution of the non-adiabatic pressure perturbation has been made for several particular models

GENOVA: a generalized perturbation theory program for various applications to CANDU core physics analysis (II) - a user's manual

International Nuclear Information System (INIS)

Kim, Do Heon; Choi, Hang Bok

2001-03-01

A user's guide for GENOVA, a GENeralized perturbation theory (GPT)-based Optimization and uncertainty analysis program for Canada deuterium uranium (CANDU) physics VAriables, was prepared. The program was developed under the framework of CANDU physics design and analysis code RFSP. The generalized perturbation method was implemented in GENOVA to estimate the zone controller unit (ZCU) level upon refueling operation and calculate various sensitivity coefficients for fuel management study and uncertainty analyses, respectively. This documentation contains descriptions and directions of four major modules of GENOVA such as ADJOINT, GADJINT, PERTURB, and PERTXS so that it can be used as a practical guide for GENOVA users. This documentation includes sample inputs for the ZCU level estimation and sensitivity coefficient calculation, which are the main application of GENOVA. The GENOVA can be used as a supplementary tool of the current CANDU physics design code for advanced CANDU core analysis and fuel development

Uncertainty Analysis of Few Group Cross Sections Based on Generalized Perturbation Theory

International Nuclear Information System (INIS)

Han, Tae Young; Lee, Hyun Chul; Noh, Jae Man

2014-01-01

In this paper, the methodology of the sensitivity and uncertainty analysis code based on GPT was described and the preliminary verification calculations on the PMR200 pin cell problem were carried out. As a result, they are in a good agreement when compared with the results by TSUNAMI. From this study, it is expected that MUSAD code based on GPT can produce the uncertainty of the homogenized few group microscopic cross sections for a core simulator. For sensitivity and uncertainty analyses for general core responses, a two-step method is available and it utilizes the generalized perturbation theory (GPT) for homogenized few group cross sections in the first step and stochastic sampling method for general core responses in the second step. The uncertainty analysis procedure based on GPT in the first step needs the generalized adjoint solution from a cell or lattice code. For this, the generalized adjoint solver has been integrated into DeCART in our previous work. In this paper, MUSAD (Modues of Uncertainty and Sensitivity Analysis for DeCART) code based on the classical perturbation theory was expanded to the function of the sensitivity and uncertainty analysis for few group cross sections based on GPT. First, the uncertainty analysis method based on GPT was described and, in the next section, the preliminary results of the verification calculation on a VHTR pin cell problem were compared with the results by TSUNAMI of SCALE 6.1

Operator Decomposition Framework for Perturbation Theory

Energy Technology Data Exchange (ETDEWEB)

Abdel-Khalik, Hany S.; Wang, Congjian; Bang, Young Suk [North Carolina State University, Raleigh (United States)

2012-05-15

This summary describes a new framework for perturbation theory intended to improve its performance, in terms of the associated computational cost and the complexity of implementation, for routine reactor calculations in support of design, analysis, and regulation. Since its first introduction in reactor analysis by Winger, perturbation theory has assumed an aura of sophistication with regard to its implementation and its capabilities. Only few reactor physicists, typically mathematically proficient, have contributed to its development, with the general body of the nuclear engineering community remaining unaware of its current status, capabilities, and challenges. Given its perceived sophistication and the small body of community users, the application of perturbation theory has been limited to investigatory analyses only. It is safe to say that the nuclear community is split into two groups, a small one which understands the theory and, and a much bigger group with the perceived notion that perturbation theory is nothing but a fancy mathematical approach that has very little use in practice. Over the past three years, research has demonstrated two goals. First, reduce the computational cost of perturbation theory in order to enable its use for routine reactor calculations. Second, expose some of the myth about perturbation theory and present it in a form that is simple and relatable in order to stimulate the interest of nuclear practitioners, especially those who are currently working on the development of next generation reactor design and analysis tools. The operator decomposition approach has its roots in linear algebra and can be easily understood by code developers, especially those involved in the design of iterative numerical solution strategies

Analysis of observables in Chern-Simons perturbation theory

International Nuclear Information System (INIS)

Alvarez, M.; Labastida, J.M.F.

1993-01-01

Chern-Simons theory with gauge group SU(N) is analyzed from a perturbation theory point of view. Computations up to order g 6 of the vacuum expectation value of the unknot are carried out and it is shown that agreement with the exact result by Witten implies no quantum correction at two loops for the two-point function. In addition, it is shown from a perturbation theory point of view that the framing dependence of the vacuum expectation value of an arbitrary knot factorizes in the form predicted by Witten. (orig.)

Learning gene networks under SNP perturbations using eQTL datasets.

Directory of Open Access Journals (Sweden)

Lingxue Zhang

2014-02-01

Full Text Available The standard approach for identifying gene networks is based on experimental perturbations of gene regulatory systems such as gene knock-out experiments, followed by a genome-wide profiling of differential gene expressions. However, this approach is significantly limited in that it is not possible to perturb more than one or two genes simultaneously to discover complex gene interactions or to distinguish between direct and indirect downstream regulations of the differentially-expressed genes. As an alternative, genetical genomics study has been proposed to treat naturally-occurring genetic variants as potential perturbants of gene regulatory system and to recover gene networks via analysis of population gene-expression and genotype data. Despite many advantages of genetical genomics data analysis, the computational challenge that the effects of multifactorial genetic perturbations should be decoded simultaneously from data has prevented a widespread application of genetical genomics analysis. In this article, we propose a statistical framework for learning gene networks that overcomes the limitations of experimental perturbation methods and addresses the challenges of genetical genomics analysis. We introduce a new statistical model, called a sparse conditional Gaussian graphical model, and describe an efficient learning algorithm that simultaneously decodes the perturbations of gene regulatory system by a large number of SNPs to identify a gene network along with expression quantitative trait loci (eQTLs that perturb this network. While our statistical model captures direct genetic perturbations of gene network, by performing inference on the probabilistic graphical model, we obtain detailed characterizations of how the direct SNP perturbation effects propagate through the gene network to perturb other genes indirectly. We demonstrate our statistical method using HapMap-simulated and yeast eQTL datasets. In particular, the yeast gene network

Decomposition of Intermolecular Interactions in the Crystal Structure of Some Diacetyl Platinum(II Complexes: Combined Hirshfeld, AIM, and NBO Analyses

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Saied M. Soliman

2016-12-01

Full Text Available Intermolecular interactions play a vital role in crystal structures. Therefore, we conducted a topological study, using Hirshfeld surfaces and atom in molecules (AIM analysis, to decompose and analyze, respectively, the different intermolecular interactions in six hydrazone-diacetyl platinum(II complexes. Using AIM and natural bond orbital (NBO analyses, we determined the type, nature, and strength of the interactions. All the studied complexes contain C-H⋯O interactions, and the presence of bond critical points along the intermolecular paths underlines their significance. The electron densities (ρ(r at the bond critical points (0.0031–0.0156 e/a03 fall within the typical range for H-bonding interactions. Also, the positive values of the Laplacian of the electron density (∇2ρ(r revealed the depletion of electronic charge on the interatomic path, another characteristic feature of closed-shell interactions. The ratios of the absolute potential energy density to the kinetic energy density (|V(r|/G(r and ρ(r are highest for the O2⋯H15-N3 interaction in [Pt(COMe2(2-pyCMe=NNH2] (1; hence, this interaction has the highest covalent character of all the O⋯H intermolecular interactions. Interestingly, in [Pt(COMe2(H2NN=CMe-CMe=NNH2] (3, there are significant N-H⋯Pt interactions. Using the NBO method, the second-order interaction energies, E(2, of these interactions range from 3.894 to 4.061 kJ/mol. Furthermore, the hybrid Pt orbitals involved in these interactions are comprised of dxy, dxz, and s atomic orbitals.

Boiling points of halogenated ethanes: an explanatory model implicating weak intermolecular hydrogen-halogen bonding.

Science.gov (United States)

Beauchamp, Guy

2008-10-23

This study explores via structural clues the influence of weak intermolecular hydrogen-halogen bonds on the boiling point of halogenated ethanes. The plot of boiling points of 86 halogenated ethanes versus the molar refraction (linked to polarizability) reveals a series of straight lines, each corresponding to one of nine possible arrangements of hydrogen and halogen atoms on the two-carbon skeleton. A multiple linear regression model of the boiling points could be designed based on molar refraction and subgroup structure as independent variables (R(2) = 0.995, standard error of boiling point 4.2 degrees C). The model is discussed in view of the fact that molar refraction can account for approximately 83.0% of the observed variation in boiling point, while 16.5% could be ascribed to weak C-X...H-C intermolecular interactions. The difference in the observed boiling point of molecules having similar molar refraction values but differing in hydrogen-halogen intermolecular bonds can reach as much as 90 degrees C.

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

Czech Academy of Sciences Publication Activity Database

Gresh, N.; Šponer, Judit E.; Devereux, M.; Gkionis, Konstantinos; de Courcy, B.; Piquemal, J.P.; Šponer, Jiří

2015-01-01

Roč. 119, č. 30 (2015), s. 9477-9495 ISSN 1520-6106 R&D Projects: GA ČR(CZ) GAP208/11/1822 Institutional support: RVO:68081707 Keywords : DENSITY-FUNCTIONAL THEORY * DISTRIBUTED MULTIPOLE ANALYSIS * PERTURBATION-THEORY APPROACH Subject RIV: BO - Biophysics Impact factor: 3.187, year: 2015

Instabilities in mimetic matter perturbations

Energy Technology Data Exchange (ETDEWEB)

Firouzjahi, Hassan; Gorji, Mohammad Ali [School of Astronomy, Institute for Research in Fundamental Sciences (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of); Mansoori, Seyed Ali Hosseini, E-mail: firouz@ipm.ir, E-mail: gorji@ipm.ir, E-mail: shosseini@shahroodut.ac.ir, E-mail: shossein@ipm.ir [Physics Department, Shahrood University of Technology, P.O. Box 3619995161 Shahrood (Iran, Islamic Republic of)

2017-07-01

We study cosmological perturbations in mimetic matter scenario with a general higher derivative function. We calculate the quadratic action and show that both the kinetic term and the gradient term have the wrong sings. We perform the analysis in both comoving and Newtonian gauges and confirm that the Hamiltonians and the associated instabilities are consistent with each other in both gauges. The existence of instabilities is independent of the specific form of higher derivative function which generates gradients for mimetic field perturbations. It is verified that the ghost instability in mimetic perturbations is not associated with the higher derivative instabilities such as the Ostrogradsky ghost.

Chemical origin of blue- and redshifted hydrogen bonds: intramolecular hyperconjugation and its coupling with intermolecular hyperconjugation.

Science.gov (United States)

Li, An Yong

2007-04-21

Upon formation of a H bond Y...H-XZ, intramolecular hyperconjugation n(Z)-->sigma*(X-H) of the proton donor plays a key role in red- and blueshift characters of H bonds and must be introduced in the concepts of hyperconjugation and rehybridization. Intermolecular hyperconjugation transfers electron density from Y to sigma*(X-H) and causes elongation and stretch frequency redshift of the X-H bond; intramolecular hyperconjugation couples with intermolecular hyperconjugation and can adjust electron density in sigma*(X-H); rehybridization causes contraction and stretch frequency blueshift of the X-H bond on complexation. The three factors--intra- and intermolecular hyperconjugations and rehybridization--determine commonly red- or blueshift of the formed H bond. A proton donor that has strong intramolecular hyperconjugation often forms blueshifted H bonds.

Gold-catalyzed intermolecular coupling of sulfonylacetylene with allyl ethers: [3,3]- and [1,3]-rearrangements

Directory of Open Access Journals (Sweden)

Jungho Jun

2013-08-01

Full Text Available Gold-catalyzed intermolecular couplings of sulfonylacetylenes with allyl ethers are reported. A cooperative polarization of alkynes both by a gold catalyst and a sulfonyl substituent resulted in an efficient intermolecular tandem carboalkoxylation. Reactions of linear allyl ethers are consistent with the [3,3]-sigmatropic rearrangement mechanism, while those of branched allyl ethers provided [3,3]- and [1,3]-rearrangement products through the formation of a tight ion–dipole pair.

Cosmological perturbations in antigravity

Science.gov (United States)

Oltean, Marius; Brandenberger, Robert

2014-10-01

We compute the evolution of cosmological perturbations in a recently proposed Weyl-symmetric theory of two scalar fields with oppositely signed conformal couplings to Einstein gravity. It is motivated from the minimal conformal extension of the standard model, such that one of these scalar fields is the Higgs while the other is a new particle, the dilaton, introduced to make the Higgs mass conformally symmetric. At the background level, the theory admits novel geodesically complete cyclic cosmological solutions characterized by a brief period of repulsive gravity, or "antigravity," during each successive transition from a big crunch to a big bang. For simplicity, we consider scalar perturbations in the absence of anisotropies, with potential set to zero and without any radiation. We show that despite the necessarily wrong-signed kinetic term of the dilaton in the full action, these perturbations are neither ghostlike nor tachyonic in the limit of strongly repulsive gravity. On this basis, we argue—pending a future analysis of vector and tensor perturbations—that, with respect to perturbative stability, the cosmological solutions of this theory are viable.

Sensitivity analysis of critical experiment with direct perturbation compared to TSUNAMI-3D sensitivity analysis

International Nuclear Information System (INIS)

Barber, A. D.; Busch, R.

2009-01-01

The goal of this work is to obtain sensitivities from direct uncertainty analysis calculation and correlate those calculated values with the sensitivities produced from TSUNAMI-3D (Tools for Sensitivity and Uncertainty Analysis Methodology Implementation in Three Dimensions). A full sensitivity analysis is performed on a critical experiment to determine the overall uncertainty of the experiment. Small perturbation calculations are performed for all known uncertainties to obtain the total uncertainty of the experiment. The results from a critical experiment are only known as well as the geometric and material properties. The goal of this relationship is to simplify the uncertainty quantification process in assessing a critical experiment, while still considering all of the important parameters. (authors)

ANALYSIS OF PERTURBED MOTION STABILITY OF WHEELER VEHICLES BRAKES CONTROL SYSTEM

Directory of Open Access Journals (Sweden)

V. Verbytskiyi

2011-01-01

Full Text Available The analysis of the perturbed motion stability of the brake automatic control system on the basis of Lyapunov’s second method is carried out. Using transformations of Lurie there has been ob-tained the canonical form of the system of equations of automatic control. It allowed determining the necessary and sufficient conditions of the asymptotic stability of the system irrespective of its initial condition and a definite choice of the admissible characteristic of the regulator.

Analysis of orbit determination from Earth-based tracking for relay satellites in a perturbed areostationary orbit

Science.gov (United States)

Romero, P.; Pablos, B.; Barderas, G.

2017-07-01

Areostationary satellites are considered a high interest group of satellites to satisfy the telecommunications needs of the foreseen missions to Mars. An areostationary satellite, in an areoequatorial circular orbit with a period of 1 Martian sidereal day, would orbit Mars remaining at a fixed location over the Martian surface, analogous to a geostationary satellite around the Earth. This work addresses an analysis of the perturbed orbital motion of an areostationary satellite as well as a preliminary analysis of the aerostationary orbit estimation accuracy based on Earth tracking observations. First, the models for the perturbations due to the Mars gravitational field, the gravitational attraction of the Sun and the Martian moons, Phobos and Deimos, and solar radiation pressure are described. Then, the observability from Earth including possible occultations by Mars of an areostationary satellite in a perturbed areosynchronous motion is analyzed. The results show that continuous Earth-based tracking is achievable using observations from the three NASA Deep Space Network Complexes in Madrid, Goldstone and Canberra in an occultation-free scenario. Finally, an analysis of the orbit determination accuracy is addressed considering several scenarios including discontinuous tracking schedules for different epochs and different areoestationary satellites. Simulations also allow to quantify the aerostationary orbit estimation accuracy for various tracking series durations and observed orbit arc-lengths.

On the chain length dependence of local correlations in polymer melts and a perturbation theory of symmetric polymer blends.

Science.gov (United States)

Morse, David C; Chung, Jun Kyung

2009-06-14

The self-consistent field (SCF) approach to the thermodynamics of dense polymer liquids is based on the idea that short-range correlations in a polymer liquid are almost independent of how monomers are connected into polymers over larger scales. Some limits of this idea are explored in the context of a perturbation theory for symmetric polymer blends. We consider mixtures of two structurally identical polymers, A and B, in which the AB monomer pair interaction differs slightly from the AA and BB interactions by an amount proportional to a parameter alpha. An expansion of the free energy to first order in alpha yields an excess free energy of mixing per monomer of the form alphaz(N)phi(A)phi(B) in both lattice and continuum models, where z(N) is a measure of the number of intermolecular near neighbors per monomer in a one-component (alpha=0) reference liquid with chains of length N. The quantity z(N) decreases slightly with increasing N because the concentration of intramolecular near neighbors is slightly higher for longer chains, creating a slightly deeper intermolecular correlation hole. We predict that z(N)=z(infinity)[1+betaN(-1/2)], where N is an invariant degree of polymerization and beta=(6/pi)(3/2) is a universal coefficient. This and related predictions about the slight N dependence of local correlations are confirmed by comparison to simulations of a continuum bead-spring model and to published lattice Monte Carlo simulations. We show that a renormalized one-loop theory for blends correctly describes this N dependence of local liquid structure. We also propose a way to estimate the effective interaction parameter appropriate for comparisons of simulation data to SCF theory and to coarse-grained theories of corrections to SCF theory, which is based on an extrapolation of perturbation theory to the limit N-->infinity.

INS study of intermolecular interaction at the silicone-fumed silica interface

International Nuclear Information System (INIS)

Sheka, E.F.; Natkaniec, I.

1999-01-01

Complete text of publication follows. The paper presents results related to the interface formed between finned silica particles and polydimethylsiloxane polymers, presented in the study by a five-member cyclic oligomer SiS. The substrate surface is terminated by either hydroxyl units or by trimethylsiloxy ones. When the interface is formed, methyl units are the main constituents providing neutron scattering. Protium/deuterium exchange has been used to distinguish the latter belonging to either adsorbate or substrate. A detailed analysis of the intermolecular interaction impact on both adsorbed molecule and substrate has been performed. The observed features are supported by the vibrational spectra calculations performed on the basis of a modem quantum-chemical approach and supplemented by the solution of the inverse spectral problem. (author)

Connecting Protein Structure to Intermolecular Interactions: A Computer Modeling Laboratory

Science.gov (United States)

Abualia, Mohammed; Schroeder, Lianne; Garcia, Megan; Daubenmire, Patrick L.; Wink, Donald J.; Clark, Ginevra A.

2016-01-01

An understanding of protein folding relies on a solid foundation of a number of critical chemical concepts, such as molecular structure, intra-/intermolecular interactions, and relating structure to function. Recent reports show that students struggle on all levels to achieve these understandings and use them in meaningful ways. Further, several…

Perturbation analysis of the TRIGA Mark II reactor Vienna

Energy Technology Data Exchange (ETDEWEB)

Khan, R. [Pakistan Institute of Engineering and Applied Sciences (PIEAS), Islamabad (Pakistan); Villa, M.; Stummer, T.; Boeck, H. [Vienna Univ. of Technology (Austria). Atominstitut; Saeedbadshah [International Islamic Univ., Islamabad (Pakistan)

2013-04-15

The safety design of a nuclear reactor needs to maintain the steady state operation at desired power level. The safe and reliable reactor operation demands the complete knowledge of the core multiplication and its changes during the reactor operation. Therefore it is frequently of interest to compute the changes in core multiplication caused by small disturbances in the field of reactor physics. These disturbances can be created either by geometry or composition changes of the core. Fortunately if these changes (or perturbations) are very small, one does not have to repeat the reactivity calculations. This article focuses the study of small perturbations created in the Central Irradiation Channel (CIC) of the TRIGA mark II core to investigate their reactivity influences on the core reactivity. For this purpose, 3 different kinds of perturbations are created by inserting 3 different samples in the CIC. The cylindrical void (air), heavy water (D2O) and Cadmium (Cd) samples are inserted into the CIC separately to determine their neutronics behavior along the length of the core. The Monte Carlo N-Particle radiation transport code (MCNP) is applied to simulate these perturbations in the CIC. The MCNP theoretical predictions are verified by the experiments performed on the current reactor core. The behavior of void in the whole core and its dependence on position and water fraction is also presented in this article. (orig.)

Transport perturbation theory in nuclear reactor analysis

International Nuclear Information System (INIS)

Nishigori, Takeo; Takeda, Toshikazu; Selvi, S.

1985-01-01

Perturbation theory is formulated on the basis of transport theory to obtain a formula for the reactivity changes due to possible variations of cross sections. Useful applications to cell homogenization are presented for the whole core calculation in transport and in diffusion theories. (author)

Supersingular quantum perturbations

International Nuclear Information System (INIS)

Detwiler, L.C.; Klauder, J.R.

1975-01-01

A perturbation potential is called supersingular whenever generally every matrix element of the perturbation in the unperturbed eigenstates is infinite. It follows that supersingular perturbations do not have conventional perturbation expansions, say for energy eigenvalues. By invoking variational arguments, we determine the asymptotic behavior of the energy eigenvalues for asymptotically small values of the coupling constant of the supersingular perturbation

Structural modeling and intermolecular correlation of liquid chlorine dioxide

International Nuclear Information System (INIS)

Ogata, Norio; Hironori, Shimakura; Kawakita, Yukinobu; Ohara, Yukoji; Kohara, Shinji; Takeda, Shinichi

2009-01-01

Chlorine dioxide (ClO 2 ) is water-soluble yellow gas at room temperature. It has long been used as a disinfectant of tap water and various commodities owing to its strong oxidizing activity against various microbial proteins. The oxidizing activity is believed to be due to the presence of unpaired electron in its molecular orbital. Despite wealth of physicochemical studies of gaseous ClO 2 , little is known about liquid ClO 2 , especially about fine molecular structure and intermolecular interactions of liquid ClO 2 . The purpose of this study is to elucidate the fine structure and intermolecular orientations of ClO 2 molecules in its liquid state using a high-energy X-ray diffraction technique. The measurements of liquid ClO 2 were carried out at -50 to 0 degree Celsius using a two-axis diffractometer installed at the BL04B2 beamline in the third-generation synchrotron radiation facility SPring-8 (Hyogo, Japan). The incident X-ray beamline was 113.4 keV in energy and 0.1093 Armstrong in wavelength from a Si(111) monochromator with the third harmonic reflection. Liquid ClO 2 held in a quartz capillary tube was placed in a temperature-controlled vacuum chamber. We obtained a structure factor S(Q) to a range of Q = 0.3-30 Amstrong -1 and a pair distribution function g(r) upon Fourier transform of the S(Q). The total g(r) showed peaks at 1.46, 2.08, 2.48, 3.16 and 4.24 Armstrong. From intramolecular bond lengths of 1.46 Armstrong for Cl-O and 2.48 Armstrong for O-O, O-Cl-O bond angle was estimated to be 116.1 degrees. Peaks at 3.16 and 4.24 Armstrong in the total g(r) strongly indicate presence of specific intermolecular orientations of ClO 2 molecules that are distinct from those observed as a dimer in the solid phase ClO 2 . This view was further supported by molecular simulation using a reverse Monte Carlo method (RMC). (author)

Analytic perturbation theory in analyzing some QCD observables

International Nuclear Information System (INIS)

Shirkov, D.V.

2001-01-01

The paper is devoted to application of recently devised ghost-free Analytic Perturbation Theory (APT) for analysis of some QCD observables. We start with the discussion of the main problem of the perturbative QCD - ghost singularities and with the resume of this trouble solution within the APT. By a few examples in the various energy and momentum transfer regions (with the flavor number f = 3, 4 and 5) we demonstrate the effect of improved convergence of the APT modified perturbative QCD expansion. Our first observation is that in the APT analysis the three-loop contribution (of an order of α s 3 ) is as a rule numerically inessential. This raises hope for practical solving the well-known problem of asymptotic nature of common QFT perturbation series. The second conclusion is that a common perturbative analysis of time-like events with the big π 2 term in the π 2 coefficient is not adequate at s ≤ 2 GeV 2 . In particular, this relates to τ decay. Then, for the 'high' (f = 5) region it is shown that the common two-loop (NLO, NLLA) perturbation approximation widely used there (at 10 GeV ≤ √s ≤ 170 GeV) for analysis of shape/events data contains a systematic negative error of a 1 - 2 per cent level for the extracted α bar s (2) values. Our physical conclusion is that the α bar s (M Z 2 ) value averaged over the f = 5 data s (M Z 2 )> APT; f= 5 ≅ 0.124 appreciably differs from the currently accepted 'world average' (= 0.118)

Delineating social network data anonymization via random edge perturbation

KAUST Repository

Xue, Mingqiang

2012-01-01

Social network data analysis raises concerns about the privacy of related entities or individuals. To address this issue, organizations can publish data after simply replacing the identities of individuals with pseudonyms, leaving the overall structure of the social network unchanged. However, it has been shown that attacks based on structural identification (e.g., a walk-based attack) enable an adversary to re-identify selected individuals in an anonymized network. In this paper we explore the capacity of techniques based on random edge perturbation to thwart such attacks. We theoretically establish that any kind of structural identification attack can effectively be prevented using random edge perturbation and show that, surprisingly, important properties of the whole network, as well as of subgraphs thereof, can be accurately calculated and hence data analysis tasks performed on the perturbed data, given that the legitimate data recipient knows the perturbation probability as well. Yet we also examine ways to enhance the walk-based attack, proposing a variant we call probabilistic attack. Nevertheless, we demonstrate that such probabilistic attacks can also be prevented under sufficient perturbation. Eventually, we conduct a thorough theoretical study of the probability of success of any}structural attack as a function of the perturbation probability. Our analysis provides a powerful tool for delineating the identification risk of perturbed social network data; our extensive experiments with synthetic and real datasets confirm our expectations. © 2012 ACM.

Simultaneous analysis in renormalization and factorization scheme dependences in perturbative QCD

International Nuclear Information System (INIS)

Nakkagawa, Hisao; Niegawa, Akira.

1983-01-01

Combined and thorough investigations of both the factorization and the renormalization scheme dependences of perturbative QCD calculations are given. Our findings are that (i) by introducing a multiscale-dependent coupling the simultaneous parametrization of both scheme-dependences can be accomplished, (ii) Stevenson's optimization method works quite well so that it gives a remarkable prediction which forces us to exponentiate ''everything'' with uncorrected subprocess cross sections, and (iii) the perturbation series in QCD may converge when Stevenson's principle of minimal sensitivity is taken into account at each order of perturbative approximation. (author)

Intermolecular interactions of trifluorohalomethanes with Lewis bases in the gas phase: an ab initio study.

Science.gov (United States)

Wang, Yi-Siang; Yin, Chih-Chien; Chao, Sheng D

2014-10-07

We perform an ab initio computational study of molecular complexes with the general formula CF3X-B that involve one trifluorohalomethane CF3X (X = Cl or Br) and one of a series of Lewis bases B in the gas phase. The Lewis bases are so chosen that they provide a range of electron-donating abilities for comparison. Based on the characteristics of their electron pairs, we consider the Lewis bases with a single n-pair (NH3 and PH3), two n-pairs (H2O and H2S), two n-pairs with an unsaturated bond (H2CO and H2CS), and a single π-pair (C2H4) and two π-pairs (C2H2). The aim is to systematically investigate the influence of the electron pair characteristics and the central atom substitution effects on the geometries and energetics of the formed complexes. The counterpoise-corrected supermolecule MP2 and coupled-cluster single double with perturbative triple [CCSD(T)] levels of theory have been employed, together with a series of basis sets up to aug-cc-pVTZ. The angular and radial configurations, the binding energies, and the electrostatic potentials of the stable complexes have been compared and discussed as the Lewis base varies. For those complexes where halogen bonding plays a significant role, the calculated geometries and energetics are consistent with the σ-hole model. Upon formation of stable complexes, the C-X bond lengths shorten, while the C-X vibrational frequencies increase, thus rendering blueshifting halogen bonds. The central atom substitution usually enlarges the intermolecular bond distances while it reduces the net charge transfers, thus weakening the bond strengths. The analysis based on the σ-hole model is grossly reliable but requires suitable modifications incorporating the central atom substitution effects, in particular, when interaction components other than electrostatic contributions are involved.

Resolution of ambiguities in perturbative QCD

International Nuclear Information System (INIS)

Nakkagawa, Hisao; Niegawa, Akira.

1984-01-01

In the perturbative QCD analyses of the deeply inelastic processes, the coupling constant depends on at least two mass-scales, the renormalization scale and the factorization scale. By integrating the coupled renormalization group equations with respect to these two mass-scales, the running coupling constant is defined. A perturbative approximation then introduces a new ambiguity, the integration-path dependence, into the theory. We show that the problem of this new ambiguity is resolved by imposing Stevenson's principle of minimal sensitivity. Together with the analogous analysis of the operator matrix element or the cut vertex, we can completely solve the problem of getting an unambiguous perturbative QCD prediction. (author)

Qualitative dynamical analysis of chaotic plasma perturbations model

Science.gov (United States)

Elsadany, A. A.; Elsonbaty, Amr; Agiza, H. N.

2018-06-01

In this work, an analytical framework to understand nonlinear dynamics of plasma perturbations model is introduced. In particular, we analyze the model presented by Constantinescu et al. [20] which consists of three coupled ODEs and contains three parameters. The basic dynamical properties of the system are first investigated by the ways of bifurcation diagrams, phase portraits and Lyapunov exponents. Then, the normal form technique and perturbation methods are applied so as to the different types of bifurcations that exist in the model are investigated. It is proved that pitcfork, Bogdanov-Takens, Andronov-Hopf bifurcations, degenerate Hopf and homoclinic bifurcation can occur in phase space of the model. Also, the model can exhibit quasiperiodicity and chaotic behavior. Numerical simulations confirm our theoretical analytical results.

Catalytic Intermolecular Cross-Couplings of Azides and LUMO-Activated Unsaturated Acyl Azoliums

KAUST Repository

Li, Wenjun; Ajitha, Manjaly John; Lang, Ming; Huang, Kuo-Wei; Wang, Jian

2017-01-01

An example for the catalytic synthesis of densely functionalized 1,2,3-triazoles through a LUMO activation mode has been developed. The protocol is enabled by intermolecular cross coupling reactions of azides with in situ-generated alpha

Mass generation in perturbed massless integrable models

International Nuclear Information System (INIS)

Controzzi, D.; Mussardo, G.

2005-01-01

We extend form-factor perturbation theory to non-integrable deformations of massless integrable models, in order to address the problem of mass generation in such systems. With respect to the standard renormalisation group analysis this approach is more suitable for studying the particle content of the perturbed theory. Analogously to the massive case, interesting information can be obtained already at first order, such as the identification of the operators which create a mass gap and those which induce the confinement of the massless particles in the perturbed theory

Fast dynamics perturbation analysis for prediction of protein functional sites

Directory of Open Access Journals (Sweden)

Cohn Judith D

2008-01-01

Full Text Available Abstract Background We present a fast version of the dynamics perturbation analysis (DPA algorithm to predict functional sites in protein structures. The original DPA algorithm finds regions in proteins where interactions cause a large change in the protein conformational distribution, as measured using the relative entropy Dx. Such regions are associated with functional sites. Results The Fast DPA algorithm, which accelerates DPA calculations, is motivated by an empirical observation that Dx in a normal-modes model is highly correlated with an entropic term that only depends on the eigenvalues of the normal modes. The eigenvalues are accurately estimated using first-order perturbation theory, resulting in a N-fold reduction in the overall computational requirements of the algorithm, where N is the number of residues in the protein. The performance of the original and Fast DPA algorithms was compared using protein structures from a standard small-molecule docking test set. For nominal implementations of each algorithm, top-ranked Fast DPA predictions overlapped the true binding site 94% of the time, compared to 87% of the time for original DPA. In addition, per-protein recall statistics (fraction of binding-site residues that are among predicted residues were slightly better for Fast DPA. On the other hand, per-protein precision statistics (fraction of predicted residues that are among binding-site residues were slightly better using original DPA. Overall, the performance of Fast DPA in predicting ligand-binding-site residues was comparable to that of the original DPA algorithm. Conclusion Compared to the original DPA algorithm, the decreased run time with comparable performance makes Fast DPA well-suited for implementation on a web server and for high-throughput analysis.

Non-perturbative versus perturbative renormalization of lattice operators

International Nuclear Information System (INIS)

Goeckeler, M.; Technische Hochschule Aachen; Horsley, R.; Ilgenfritz, E.M.; Oelrich, H.; Forschungszentrum Juelich GmbH; Schierholz, G.; Forschungszentrum Juelich GmbH; Perlt, H.; Schiller, A.; Rakow, P.

1995-09-01

Our objective is to compute the moments of the deep-inelastic structure functions of the nucleon on the lattice. A major source of uncertainty is the renormalization of the lattice operators that enter the calculation. In this talk we compare the renormalization constants of the most relevant twist-two bilinear quark operators which we have computed non-perturbatively and perturbatively to one loop order. Furthermore, we discuss the use of tadpole improved perturbation theory. (orig.)

Analysis of Errors in a Special Perturbations Satellite Orbit Propagator

Energy Technology Data Exchange (ETDEWEB)

Beckerman, M.; Jones, J.P.

1999-02-01

We performed an analysis of error densities for the Special Perturbations orbit propagator using data for 29 satellites in orbits of interest to Space Shuttle and International Space Station collision avoidance. We find that the along-track errors predominate. These errors increase monotonically over each 36-hour prediction interval. The predicted positions in the along-track direction progressively either leap ahead of or lag behind the actual positions. Unlike the along-track errors the radial and cross-track errors oscillate about their nearly zero mean values. As the number of observations per fit interval decline the along-track prediction errors, and amplitudes of the radial and cross-track errors, increase.

Non-leading contributions in QCD: Summing the perturbative series

International Nuclear Information System (INIS)

Trentadue, L.

1984-01-01

This paper presents the results of a systematic analysis of the leading and non-leading contributions in perturbative QCD and addresses the question of logarithmic contributions to all orders of the perturbative series

The effect of strong intermolecular and chemical interactions on the compatibility of polymers

International Nuclear Information System (INIS)

Askadskii, Andrei A

1999-01-01

The data on compatibility and on the properties of polymer blends are generalised. The emphasis is placed on the formation of strong intermolecular interactions (dipole-dipole interaction and hydrogen bonding) between the components of blends, as well as on the chemical reactions between them. A criterion for the prediction of compatibility of polymers is described in detail. Different cases of compatibility are considered and the dependences of the glass transition temperatures on the composition of blends are analysed. The published data on the effect of strong intermolecular interactions between the blend components on the glass transition temperature are considered. The preparation of interpolymers is described whose macromolecules are composed of incompatible polymers, which leads to the so-called 'forced compatibility.' The bibliography includes 80 references.

Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

KAUST Repository

Sutton, Christopher

2015-10-30

Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class. © 2015 American Chemical Society.

Perturbed Markov chains

OpenAIRE

Solan, Eilon; Vieille, Nicolas

2015-01-01

We study irreducible time-homogenous Markov chains with finite state space in discrete time. We obtain results on the sensitivity of the stationary distribution and other statistical quantities with respect to perturbations of the transition matrix. We define a new closeness relation between transition matrices, and use graph-theoretic techniques, in contrast with the matrix analysis techniques previously used.

Large-scale evaluation of dynamically important residues in proteins predicted by the perturbation analysis of a coarse-grained elastic model

Directory of Open Access Journals (Sweden)

Tekpinar Mustafa

2009-07-01

Full Text Available Abstract Backgrounds It is increasingly recognized that protein functions often require intricate conformational dynamics, which involves a network of key amino acid residues that couple spatially separated functional sites. Tremendous efforts have been made to identify these key residues by experimental and computational means. Results We have performed a large-scale evaluation of the predictions of dynamically important residues by a variety of computational protocols including three based on the perturbation and correlation analysis of a coarse-grained elastic model. This study is performed for two lists of test cases with >500 pairs of protein structures. The dynamically important residues predicted by the perturbation and correlation analysis are found to be strongly or moderately conserved in >67% of test cases. They form a sparse network of residues which are clustered both in 3D space and along protein sequence. Their overall conservation is attributed to their dynamic role rather than ligand binding or high network connectivity. Conclusion By modeling how the protein structural fluctuations respond to residue-position-specific perturbations, our highly efficient perturbation and correlation analysis can be used to dissect the functional conformational changes in various proteins with a residue level of detail. The predictions of dynamically important residues serve as promising targets for mutational and functional studies.

A Closer Look at Trends in Boiling Points of Hydrides: Using an Inquiry-Based Approach to Teach Intermolecular Forces of Attraction

Science.gov (United States)

Glazier, Samantha; Marano, Nadia; Eisen, Laura

2010-01-01

We describe how we use boiling-point trends of group IV-VII hydrides to introduce intermolecular forces in our first-year general chemistry classes. Starting with the idea that molecules in the liquid state are held together by some kind of force that must be overcome for boiling to take place, students use data analysis and critical reasoning to…

Delineating social network data anonymization via random edge perturbation

KAUST Repository

Xue, Mingqiang; Karras, Panagiotis; Raï ssi, Chedy; Kalnis, Panos; Pung, Hungkeng

2012-01-01

study of the probability of success of any}structural attack as a function of the perturbation probability. Our analysis provides a powerful tool for delineating the identification risk of perturbed social network data; our extensive experiments

Comparisons of perturbation and integral equation theories for the angular pair correlation function in molecular fluids

International Nuclear Information System (INIS)

Murad, S.; Gubbins, K.E.; Gray, C.G.

1983-01-01

We compare several recently proposed theories for the angular pair correlation function g(rω 1 ω 2 ), including first- and second-order perturbation theory (the u-expansion), a Pade approximant to this series, first-order f-expansion, the single superchain, generalized mean field, linearized hypernetted chain, and quadratic hypernetted chain approximations. Numerical results from these theories are compared with available computer simulation data for four model fluids whose intermolecular pair potential is of the form u 0 +usub(a), where u 0 is a hard-sphere of Lennard-Jones model, while usub(a) is a dipole-dipole or quadrupole-quadrupole interaction; we refer to these model fluids as HS+μμ, HS+QQ, LJ+μμ, and LJ+QQ. Properties studied include the angular pair correlation function and its spherical harmonic components, the thermodynamic properties, and the angular correlation parameters G 1 and G 2 that are related to the dielectric and Kerr constants. The second-order perturbation theory is superior to the integral equation theories for the thermodynamic harmonics of g(rω 1 ω 2 ) and for the thermodynamic properties themselves at moderate multipole strengths. For other harmonics and properties, the integral equation theories are better, with the quadratic hypernetted chain approximation being the best overall. (orig.)

Physico-chemical properties of perturbed water: facts and enigmas

OpenAIRE

Vittorio Elia

2012-01-01

Background The study of extremely diluted and agitated substances and solutions is strictly linked with the analysis of properties of water perturbed using different systems. This study is about the determination of the physical-chemical parameters of water, after the perturbations described. Methods The perturbed water was obtained using the three different protocols: · EDS (Extremely Diluted Solutions). Obtained through an iterative process of ...

Influence of pressure on the crystallization of systems characterized by different intermolecular attraction

Science.gov (United States)

Koperwas, K.; Affouard, F.; Gerges, J.; Valdes, L.-C.; Adrjanowicz, K.; Paluch, M.

2017-12-01

In this paper, we examine, in terms of the classical nucleation theory, how the strengthening of the attractive intermolecular interactions influences the crystallization process for systems like Lennard-Jones at different isobaric conditions. For this purpose, we modify the standard Lennard-Jones potential, and as a result, we obtain three different systems characterized by various strengths of attractive potentials occurring between molecules, which are in direct relationship to the physical quantities describing molecules, e.g., its polarizability or dipole moment. Based on performed analysis, we demonstrate that the molecular attraction primarily impacts the thermodynamics of the interface between liquid and crystal. This is reflected in the behavior of nucleation and overall crystallization rates during compression of the system.

A Perturbation Analysis of Harmonics Generation from Saturated Elements in Power Systems

Science.gov (United States)

Kumano, Teruhisa

Nonlinear phenomena such as saturation in magnetic flux give considerable effects in power system analysis. It is reported that a failure in a real 500kV system triggered islanding operation, where resultant even harmonics caused malfunctions in protective relays. It is also reported that the major origin of this wave distortion is nothing but unidirectional magnetization of the transformer iron core. Time simulation is widely used today to analyze this type of phenomena, but it has basically two shortcomings. One is that the time simulation takes two much computing time in the vicinity of inflection points in the saturation characteristic curve because certain iterative procedure such as N-R (Newton-Raphson) should be used and such methods tend to be caught in an ill conditioned numerical hunting. The other is that such simulation methods sometimes do not help intuitive understanding of the studied phenomenon because the whole nonlinear equations are treated in a matrix form and not properly divided into understandable parts as done in linear systems. This paper proposes a new computation scheme which is based on so called perturbation method. Magnetic saturation in iron cores in a generator and a transformer are taken into account. The proposed method has a special feature against the first shortcoming of the N-R based time simulation method stated above. In the proposed method no iterative process is used to reduce the equation residue but uses perturbation series, which means free from the ill condition problem. Users have only to calculate each perturbation terms one by one until he reaches necessary accuracy. In a numerical example treated in the present paper the first order perturbation can make reasonably high accuracy, which means very fast computing. In numerical study three nonlinear elements are considered. Calculated results are almost identical to the conventional Newton-Raphson based time simulation, which shows the validity of the method. The

Graphene-enhanced intermolecular interaction at interface between copper- and cobalt-phthalocyanines

Energy Technology Data Exchange (ETDEWEB)

Dou, Wei-Dong [Department of Physics, Shaoxing University, Shaoxing 312000 (China); Center of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Material Science, City University of Hong Kong, Hong Kong (China); Huang, Shu-Ping [Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069 (United States); Lee, Chun-Sing, E-mail: apcslee@cityu.edu.hk [Center of Super-Diamond and Advanced Films (COSDAF) and Department of Physics and Material Science, City University of Hong Kong, Hong Kong (China)

2015-10-07

Interfacial electronic structures of copper-phthalocyanine (CuPc), cobalt-phthalocyanine (CoPc), and graphene were investigated experimentally by using photoelectron spectroscopy. While the CuPc/graphene interface shows flat band structure and negligible interfacial dipole indicating quite weak molecule-substrate interaction, the CuPc/CoPc/graphene interface shows a large interfacial dipole and obvious energy level bending. Controlled experiments ruled out possible influences from the change in film structure of CuPc and pure π–π interaction between CoPc and CuPc. Analysis based on X-ray photoelectron spectroscopy and density functional theory reveals that the decrease in the work function for the CuPc/CoPc/graphene system is induced by the intermolecular interaction between CuPc and CoPc which is enhanced owning to the peculiar electronic properties at the CoPc-graphene interface.

Recursive Principal Components Analysis Using Eigenvector Matrix Perturbation

Directory of Open Access Journals (Sweden)

Deniz Erdogmus

2004-10-01

Full Text Available Principal components analysis is an important and well-studied subject in statistics and signal processing. The literature has an abundance of algorithms for solving this problem, where most of these algorithms could be grouped into one of the following three approaches: adaptation based on Hebbian updates and deflation, optimization of a second-order statistical criterion (like reconstruction error or output variance, and fixed point update rules with deflation. In this paper, we take a completely different approach that avoids deflation and the optimization of a cost function using gradients. The proposed method updates the eigenvector and eigenvalue matrices simultaneously with every new sample such that the estimates approximately track their true values as would be calculated from the current sample estimate of the data covariance matrix. The performance of this algorithm is compared with that of traditional methods like Sanger's rule and APEX, as well as a structurally similar matrix perturbation-based method.

Does perturbation-based balance training prevent falls? Systematic review and meta-analysis of preliminary randomized controlled trials.

Science.gov (United States)

Mansfield, Avril; Wong, Jennifer S; Bryce, Jessica; Knorr, Svetlana; Patterson, Kara K

2015-05-01

Older adults and individuals with neurological conditions are at an increased risk for falls. Although physical exercise can prevent falls, certain types of exercise may be more effective. Perturbation-based balance training is a novel intervention involving repeated postural perturbations aiming to improve control of rapid balance reactions. The purpose of this study was to estimate the effect of perturbation-based balance training on falls in daily life. MEDLINE (1946-July 2014), EMBASE (1974-July 2014), PEDro (all dates), CENTRAL (1991-July 2014), and Google Scholar (all dates) were the data sources used in this study. Randomized controlled trials written in English were included if they focused on perturbation-based balance training among older adults or individuals with neurological conditions and collected falls data posttraining. Two investigators extracted data independently. Study authors were contacted to obtain missing information. A PEDro score was obtained for each study. Primary outcomes were proportion of participants who reported one or more falls (ie, number of "fallers") and the total number of falls. The risk ratio (proportion of fallers) and rate ratio (number of falls) were entered into the analysis. Eight studies involving 404 participants were included. Participants who completed perturbation-based balance training were less likely to report a fall (overall risk ratio=0.71; 95% confidence interval=0.52, 0.96; P=.02) and reported fewer falls than those in the control groups (overall rate ratio=0.54; 95% confidence interval=0.34, 0.85; P=.007). Study authors do not always identify that they have included perturbation training in their intervention; therefore, it is possible that some appropriate studies were not included. Study designs were heterogeneous, preventing subanalyses. Perturbation-based balance training appears to reduce fall risk among older adults and individuals with Parkinson disease. © 2015 American Physical Therapy Association.

Highly Stereoselective Intermolecular Haloetherification and Haloesterification of Allyl Amides

Science.gov (United States)

Soltanzadeh, Bardia; Jaganathan, Arvind; Staples, Richard J.

2016-01-01

An organocatalytic and highly regio-, diastereo-, and enantioselective intermolecular haloetherification and haloesterification reaction of allyl amides is reported. A variety of alkene substituents and substitution patterns are compatible with this chemistry. Notably, electronically unbiased alkene substrates exhibit exquisite regio- and diastereoselectivity for the title transformation. We also demonstrate that the same catalytic system can be used in both chlorination and bromination reactions of allyl amides with a variety of nucleophiles with little or no modification. PMID:26110812

Extended multi-configuration quasi-degenerate perturbation theory: the new approach to multi-state multi-reference perturbation theory.

Science.gov (United States)

Granovsky, Alexander A

2011-06-07

The distinctive desirable features, both mathematically and physically meaningful, for all partially contracted multi-state multi-reference perturbation theories (MS-MR-PT) are explicitly formulated. The original approach to MS-MR-PT theory, called extended multi-configuration quasi-degenerate perturbation theory (XMCQDPT), having most, if not all, of the desirable properties is introduced. The new method is applied at the second order of perturbation theory (XMCQDPT2) to the 1(1)A(')-2(1)A(') conical intersection in allene molecule, the avoided crossing in LiF molecule, and the 1(1)A(1) to 2(1)A(1) electronic transition in cis-1,3-butadiene. The new theory has several advantages compared to those of well-established approaches, such as second order multi-configuration quasi-degenerate perturbation theory and multi-state-second order complete active space perturbation theory. The analysis of the prevalent approaches to the MS-MR-PT theory performed within the framework of the XMCQDPT theory unveils the origin of their common inherent problems. We describe the efficient implementation strategy that makes XMCQDPT2 an especially useful general-purpose tool in the high-level modeling of small to large molecular systems. © 2011 American Institute of Physics

On the representation of the electric charge distribution in ethane for calculations of the molecular quadrupole moment and intermolecular electrostatic energy

DEFF Research Database (Denmark)

Hansen, Flemming Yssing; Alldredge, G. P.; Bruch, L. W.

1985-01-01

and gives a repulsive rather than an attractive electrostatic interaction at typical intermolecular distances. In the local multipole model, the atom-site dipoles give the largest contribution to both the molecular quadrupole moment and the intermolecular interaction. The Journal of Chemical Physics...

An integral equation for the continuation of perturbative expansions

International Nuclear Information System (INIS)

Ciulli, S.

1984-01-01

It is shown how a procedure for analytic continuation, based on methods of functional analysis, can be used to extend the results of a perturbative calculation to yield nonperturbative information which could not be obtained directly from a perturbative expansion

Solvation study of the non-specific lipid transfer protein from wheat by intermolecular NOEs with water and small organic molecules

International Nuclear Information System (INIS)

Liepinsh, Edvards; Sodano, Patrick; Tassin, Severine; Marion, Didier; Vovelle, Francoise; Otting, Gottfried

1999-01-01

Intermolecular nuclear Overhauser effects (NOEs) were measured between the protons of various small solvent or gas molecules and the non-specific lipid transfer protein (ns-LTP) from wheat. Intermolecular NOEs were observed with the hydrophobic pocket in the interior of wheat ns-LTP, which grew in intensity in the order cyclopropane (saturated solution) < methane (140 bar) < ethane (40 bar) < acetonitrile (5% in water) < cyclohexane (saturated solution) < benzene (saturated solution). No intermolecular NOEs were observed with dioxane (5% in water). The intermolecular NOEs were negative for all of the organic molecules tested. Intermolecular NOEs between wheat ns-LTP and water were weak or could not be distinguished from exchange-relayed NOEs. As illustrated by the NOEs with cyclohexane versus dioxane, the hydrophobic pocket in wheat ns-LTP preferably binds non-polar molecules. Yet, polar molecules like acetonitrile can also be accommodated. The pressure dependence of the NOEs between methane and wheat ns-LTP indicated incomplete occupancy, even at 190 bar methane pressure. In general, NOE intensities increased with the size of the ligand molecule and its vapor pressure. NMR of the vapor phase showed excellent resolution between the signals from the gas phase and those from the liquid phase. The vapor concentration of cyclohexane was fivefold higher than that of the dioxane solution, supporting the binding of cyclohexane versus uptake of dioxane

Geometry of perturbed Gaussian states and quantum estimation

International Nuclear Information System (INIS)

Genoni, Marco G; Giorda, Paolo; Paris, Matteo G A

2011-01-01

We address the non-Gaussianity (nG) of states obtained by weakly perturbing a Gaussian state and investigate the relationships with quantum estimation. For classical perturbations, i.e. perturbations to eigenvalues, we found that the nG of the perturbed state may be written as the quantum Fisher information (QFI) distance minus a term depending on the infinitesimal energy change, i.e. it provides a lower bound to statistical distinguishability. Upon moving on isoenergetic surfaces in a neighbourhood of a Gaussian state, nG thus coincides with a proper distance in the Hilbert space and exactly quantifies the statistical distinguishability of the perturbations. On the other hand, for perturbations leaving the covariance matrix unperturbed, we show that nG provides an upper bound to the QFI. Our results show that the geometry of non-Gaussian states in the neighbourhood of a Gaussian state is definitely not trivial and cannot be subsumed by a differential structure. Nevertheless, the analysis of perturbations to a Gaussian state reveals that nG may be a resource for quantum estimation. The nG of specific families of perturbed Gaussian states is analysed in some detail with the aim of finding the maximally non-Gaussian state obtainable from a given Gaussian one. (fast track communication)

Analysis of a renormalization group method and normal form theory for perturbed ordinary differential equations

Science.gov (United States)

DeVille, R. E. Lee; Harkin, Anthony; Holzer, Matt; Josić, Krešimir; Kaper, Tasso J.

2008-06-01

For singular perturbation problems, the renormalization group (RG) method of Chen, Goldenfeld, and Oono [Phys. Rev. E. 49 (1994) 4502-4511] has been shown to be an effective general approach for deriving reduced or amplitude equations that govern the long time dynamics of the system. It has been applied to a variety of problems traditionally analyzed using disparate methods, including the method of multiple scales, boundary layer theory, the WKBJ method, the Poincaré-Lindstedt method, the method of averaging, and others. In this article, we show how the RG method may be used to generate normal forms for large classes of ordinary differential equations. First, we apply the RG method to systems with autonomous perturbations, and we show that the reduced or amplitude equations generated by the RG method are equivalent to the classical Poincaré-Birkhoff normal forms for these systems up to and including terms of O(ɛ2), where ɛ is the perturbation parameter. This analysis establishes our approach and generalizes to higher order. Second, we apply the RG method to systems with nonautonomous perturbations, and we show that the reduced or amplitude equations so generated constitute time-asymptotic normal forms, which are based on KBM averages. Moreover, for both classes of problems, we show that the main coordinate changes are equivalent, up to translations between the spaces in which they are defined. In this manner, our results show that the RG method offers a new approach for deriving normal forms for nonautonomous systems, and it offers advantages since one can typically more readily identify resonant terms from naive perturbation expansions than from the nonautonomous vector fields themselves. Finally, we establish how well the solution to the RG equations approximates the solution of the original equations on time scales of O(1/ɛ).

Pharmaceutical cocrystals, salts and multicomponent systems; intermolecular interactions and property based design.

Science.gov (United States)

Berry, David J; Steed, Jonathan W

2017-08-01

As small molecule drugs become harder to develop and less cost effective for patient use, efficient strategies for their property improvement become increasingly important to global health initiatives. Improvements in the physical properties of Active Pharmaceutical Ingredients (APIs), without changes in the covalent chemistry, have long been possible through the application of binary component solids. This was first achieved through the use of pharmaceutical salts, within the last 10-15years with cocrystals and more recently coamorphous systems have also been consciously applied to this problem. In order to rationally discover the best multicomponent phase for drug development, intermolecular interactions need to be considered at all stages of the process. This review highlights the current thinking in this area and the state of the art in: pharmaceutical multicomponent phase design, the intermolecular interactions in these phases, the implications of these interactions on the material properties and the pharmacokinetics in a patient. Copyright © 2017 Elsevier B.V. All rights reserved.

Catalyst-Controlled and Tunable, Chemoselective Silver-Catalyzed Intermolecular Nitrene Transfer: Experimental and Computational Studies.

Science.gov (United States)

Dolan, Nicholas S; Scamp, Ryan J; Yang, Tzuhsiung; Berry, John F; Schomaker, Jennifer M

2016-11-09

The development of new catalysts for selective nitrene transfer is a continuing area of interest. In particular, the ability to control the chemoselectivity of intermolecular reactions in the presence of multiple reactive sites has been a long-standing challenge in the field. In this paper, we demonstrate examples of silver-catalyzed, nondirected, intermolecular nitrene transfer reactions that are both chemoselective and flexible for aziridination or C-H insertion, depending on the choice of ligand. Experimental probes present a puzzling picture of the mechanistic details of the pathways mediated by [( t Bu 3 tpy)AgOTf] 2 and (tpa)AgOTf. Computational studies elucidate these subtleties and provide guidance for the future development of new catalysts exhibiting improved tunability in group transfer reactions.

Complete relaxation and conformational exchange matrix (CORCEMA) analysis of intermolecular saturation transfer effects in reversibly forming ligand-receptor complexes.

Science.gov (United States)

Jayalakshmi, V; Krishna, N Rama

2002-03-01

A couple of recent applications of intermolecular NOE (INOE) experiments as applied to biomolecular systems involve the (i) saturation transfer difference NMR (STD-NMR) method and (ii) the intermolecular cross-saturation NMR (ICS-NMR) experiment. STD-NMR is a promising tool for rapid screening of a large library of compounds to identify bioactive ligands binding to a target protein. Additionally, it is also useful in mapping the binding epitopes presented by a bioactive ligand to its target protein. In this latter application, the STD-NMR technique is essentially similar to the ICS-NMR experiment, which is used to map protein-protein or protein-nucleic acid contact surfaces in complexes. In this work, we present a complete relaxation and conformational exchange matrix (CORCEMA) theory (H. N. B. Moseley et al., J. Magn. Reson. B 108, 243-261 (1995)) applicable for these two closely related experiments. As in our previous work, we show that when exchange is fast on the relaxation rate scale, a simplified CORCEMA theory can be formulated using a generalized average relaxation rate matrix. Its range of validity is established by comparing its predictions with those of the exact CORCEMA theory which is valid for all exchange rates. Using some ideal model systems we have analyzed the factors that influence the ligand proton intensity changes when the resonances from some protons on the receptor protein are saturated. The results show that the intensity changes in the ligand signals in an intermolecular NOE experiment are very much dependent upon: (1) the saturation time, (2) the location of the saturated receptor protons with respect to the ligand protons, (3) the conformation of the ligand-receptor interface, (4) the rotational correlation times for the molecular species, (5) the kinetics of the reversibly forming complex, and (6) the ligand/receptor ratio. As an example of a typical application of the STD-NMR experiment we have also simulated the STD effects for a

Molecular simulation of fluids with non-identical intermolecular potentials: Thermodynamic properties of 10-5 + 12-6 Mie potential binary mixtures

International Nuclear Information System (INIS)

Stiegler, Thomas; Sadus, Richard J.

2015-01-01

General methods for combining interactions between particles characterised by non-identical intermolecular potentials are investigated. The combination methods are tested by performing molecular dynamics simulations to determine the pressure, energy, isochoric and isobaric heat capacities, thermal expansion coefficient, isothermal compressibility, Joule-Thomson coefficient, and speed of sound of 10-5 + 12-6 Mie potential binary mixtures. In addition to the two non-identical Mie potentials, mixtures are also studied with non-identical intermolecular parameters. The combination methods are compared with results obtained by simply averaging the Mie exponents. When either the energy or size parameters are non-identical, very significant differences emerge in the thermodynamic properties predicted by the alternative combination methods. The isobaric heat capacity is the thermodynamic property that is most affected by the relative magnitude of the intermolecular potential parameters and the method for combining non-identical potentials. Either the arithmetic or geometric combination of potentials provides a simple and effective way of performing simulations involving mixtures of components characterised by non-identical intermolecular potentials, which is independent of their functional form

Mechanism of intermolecular hydroacylation of vinylsilanes catalyzed by a rhodium(I) olefin complex: a DFT study.

Science.gov (United States)

Meng, Qingxi; Shen, Wei; Li, Ming

2012-03-01

Density functional theory (DFT) was used to investigate the Rh(I)-catalyzed intermolecular hydroacylation of vinylsilane with benzaldehyde. All intermediates and transition states were optimized completely at the B3LYP/6-31G(d,p) level (LANL2DZ(f) for Rh). Calculations indicated that Rh(I)-catalyzed intermolecular hydroacylation is exergonic, and the total free energy released is -110 kJ mol(-1). Rh(I)-catalyzed intermolecular hydroacylation mainly involves the active catalyst CA2, rhodium-alkene-benzaldehyde complex M1, rhodium-alkene-hydrogen-acyl complex M2, rhodium-alkyl-acyl complex M3, rhodium-alkyl-carbonyl-phenyl complex M4, rhodium-acyl-phenyl complex M5, and rhodium-ketone complex M6. The reaction pathway CA2 + R2 → M1b → T1b → M2b → T2b1 → M3b1 → T4b → M4b → T5b → M5b → T6b → M6b → P2 is the most favorable among all reaction channels of Rh(I)-catalyzed intermolecular hydroacylation. The reductive elimination reaction is the rate-determining step for this pathway, and the dominant product predicted theoretically is the linear ketone, which is consistent with Brookhart's experiments. Solvation has a significant effect, and it greatly decreases the free energies of all species. The use of the ligand Cp' (Cp' = C(5)Me(4)CF(3)) decreased the free energies in general, and in this case the rate-determining step was again the reductive elimination reaction.

Linear analysis on the growth of non-spherical perturbations in supersonic accretion flows

Energy Technology Data Exchange (ETDEWEB)

Takahashi, Kazuya; Yamada, Shoichi, E-mail: ktakahashi@heap.phys.waseda.ac.jp [Advanced Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku 169-8555 (Japan)

2014-10-20

We analyzed the growth of non-spherical perturbations in supersonic accretion flows. We have in mind an application to the post-bounce phase of core-collapse supernovae (CCSNe). Such non-spherical perturbations have been suggested by a series of papers by Arnett, who has numerically investigated violent convections in the outer layers of pre-collapse stars. Moreover, Couch and Ott demonstrated in their numerical simulations that such perturbations may lead to a successful supernova even for a progenitor that fails to explode without fluctuations. This study investigated the linear growth of perturbations during the infall onto a stalled shock wave. The linearized equations are solved as an initial and boundary value problem with the use of a Laplace transform. The background is a Bondi accretion flow whose parameters are chosen to mimic the 15 M {sub ☉} progenitor model by Woosley and Heger, which is supposed to be a typical progenitor of CCSNe. We found that the perturbations that are given at a large radius grow as they flow down to the shock radius; the density perturbations can be amplified by a factor of 30, for example. We analytically show that the growth rate is proportional to l, the index of the spherical harmonics. We also found that the perturbations oscillate in time with frequencies that are similar to those of the standing accretion shock instability. This may have an implication for shock revival in CCSNe, which will be investigated in our forthcoming paper in more detail.

Quantitative assessment of intermolecular interactions by atomic force microscopy imaging using copper oxide tips

Science.gov (United States)

Mönig, Harry; Amirjalayer, Saeed; Timmer, Alexander; Hu, Zhixin; Liu, Lacheng; Díaz Arado, Oscar; Cnudde, Marvin; Strassert, Cristian Alejandro; Ji, Wei; Rohlfing, Michael; Fuchs, Harald

2018-05-01

Atomic force microscopy is an impressive tool with which to directly resolve the bonding structure of organic compounds1-5. The methodology usually involves chemical passivation of the probe-tip termination by attaching single molecules or atoms such as CO or Xe (refs 1,6-9). However, these probe particles are only weakly connected to the metallic apex, which results in considerable dynamic deflection. This probe particle deflection leads to pronounced image distortions, systematic overestimation of bond lengths, and in some cases even spurious bond-like contrast features, thus inhibiting reliable data interpretation8-12. Recently, an alternative approach to tip passivation has been used in which slightly indenting a tip into oxidized copper substrates and subsequent contrast analysis allows for the verification of an oxygen-terminated Cu tip13-15. Here we show that, due to the covalently bound configuration of the terminal oxygen atom, this copper oxide tip (CuOx tip) has a high structural stability, allowing not only a quantitative determination of individual bond lengths and access to bond order effects, but also reliable intermolecular bond characterization. In particular, by removing the previous limitations of flexible probe particles, we are able to provide conclusive experimental evidence for an unusual intermolecular N-Au-N three-centre bond. Furthermore, we demonstrate that CuOx tips allow the characterization of the strength and configuration of individual hydrogen bonds within a molecular assembly.

Redshift-space distortions from vector perturbations

Science.gov (United States)

Bonvin, Camille; Durrer, Ruth; Khosravi, Nima; Kunz, Martin; Sawicki, Ignacy

2018-02-01

We compute a general expression for the contribution of vector perturbations to the redshift space distortion of galaxy surveys. We show that they contribute to the same multipoles of the correlation function as scalar perturbations and should thus in principle be taken into account in data analysis. We derive constraints for next-generation surveys on the amplitude of two sources of vector perturbations, namely non-linear clustering and topological defects. While topological defects leave a very small imprint on redshift space distortions, we show that the multipoles of the correlation function are sensitive to vorticity induced by non-linear clustering. Therefore future redshift surveys such as DESI or the SKA should be capable of measuring such vector modes, especially with the hexadecapole which appears to be the most sensitive to the presence of vorticity.

Analysis of 2D reactor core using linear perturbation theory and nodal finite element methods

International Nuclear Information System (INIS)

Adrian Mugica; Edmundo del Valle

2005-01-01

In this work the multigroup steady state neutron diffusion equations are solved using the nodal finite element method (NFEM) and the Linear Perturbation Theory (LPT) for XY geometry. The NFEM used corresponds to the Raviart-Thomas schemes RT0 and RT1, interpolating 5 and 12 parameters respectively in each node of the space discretization. The accuracy of these methods is related with the dimension of the space approximation and the mesh size. Therefore, using fine meshes and the RT0 or RT1 nodal methods leads to a large an interesting eigenvalue problem. The finite element method used to discretize the weak formulation of the diffusion equations is the Galerkin one. The algebraic structure of the discrete eigenvalue problem is obtained and solved using the Wielandt technique and the BGSTAB iterative method using the SPARSKIT package developed by Yousef Saad. The results obtained with LPT show good agreement with the results obtained directly for the perturbed problem. In fact, the cpu time to solve a single problem, the unperturbed and the perturbed one, is practically the same but when one is focused in shuffling many times two different assemblies in the core then the LPT technique becomes quite useful to get good approximations in a short time. This particular problem was solved for one quarter-core with NFEM. Thus, the computer program based on LPT can be used to perform like an analysis tool in the fuel reload optimization or combinatory analysis to get reload patterns in nuclear power plants once that it had been incorporated with the thermohydraulic aspects needed to simulate accurately a real problem. The maximum differences between the NFEM and LPT for the three LWR reactor cores are about 250 pcm. This quantity is considered an acceptable value for this kind of analysis. (authors)

Singular perturbations of empty Robertson-Walker cosmologies

International Nuclear Information System (INIS)

Newman, R.P.A.C.

1979-02-01

An investigation is presented which concerns a class of cosmological models defined by McVittie (1931): the universe is envisaged as a set of galaxies, idealised as point particles, which provide singular perturbations of Robertson-Walker cosmologies. The perturbations are considered only to first order in the gravitational coupling constant (8πG)/c 2 . Attention will only be given to such perturbations of empty Robertson-Walker cosmologies. Chapter 1 summarises the observational support for the type of model employed and for the smallness of the quantities to be used as perturbation coefficients. Chapter 2 provides the prerequisite analysis of Robertson-Walker cosmologies. Perturbations of empty Robertson-Walker cosmologies of non-vanishing cosmical constant are considered in general in Chapter 3. The structure of McVittie's singularly perturbed Robertson-Walker cosmologies are considered in detail in Chapter 4. The remaining chapters seek to investigate them further by way of their optical properties. Chapter 5 provides the necessary theory of geometric optics with particular regard to the intensity and distortion of a beam of light, and Chapter 6 applies this theory to the McVittie cosmologies. Chapter 7 sees the definition of an averaging procedure which leads to expressions for the intensity and distortion of a typical beam of light from a point source. (author)

Studies on thermal neutron perturbation factor needed for bulk sample activation analysis

CERN Document Server

Csikai, J; Sanami, T; Michikawa, T

2002-01-01

The spatial distribution of thermal neutrons produced by an Am-Be source in a graphite pile was measured via the activation foil method. The results obtained agree well with calculated data using the MCNP-4B code. A previous method used for the determination of the average neutron flux within thin absorbing samples has been improved and extended for a graphite moderator. A procedure developed for the determination of the flux perturbation factor renders the thermal neutron activation analysis of bulky samples of unknown composition possible both in hydrogenous and graphite moderators.

Effective field theory of cosmological perturbations

International Nuclear Information System (INIS)

Piazza, Federico; Vernizzi, Filippo

2013-01-01

The effective field theory of cosmological perturbations stems from considering a cosmological background solution as a state displaying spontaneous breaking of time translations and (adiabatic) perturbations as the related Nambu–Goldstone modes. With this insight, one can systematically develop a theory for the cosmological perturbations during inflation and, with minor modifications, also describe in full generality the gravitational interactions of dark energy, which are relevant for late-time cosmology. The formalism displays a unique set of Lagrangian operators containing an increasing number of cosmological perturbations and derivatives. We give an introductory description of the unitary gauge formalism for theories with broken gauge symmetry—that allows us to write down the most general Lagrangian—and of the Stückelberg ‘trick’—that allows to recover gauge invariance and to make the scalar field explicit. We show how to apply this formalism to gravity and cosmology and we reproduce the detailed analysis of the action in the ADM variables. We also review some basic applications to inflation and dark energy. (paper)

Privacy Is Become with, Data Perturbation

Science.gov (United States)

Singh, Er. Niranjan; Singhai, Niky

2011-06-01

Privacy is becoming an increasingly important issue in many data mining applications that deal with health care, security, finance, behavior and other types of sensitive data. Is particularly becoming important in counterterrorism and homeland security-related applications. We touch upon several techniques of masking the data, namely random distortion, including the uniform and Gaussian noise, applied to the data in order to protect it. These perturbation schemes are equivalent to additive perturbation after the logarithmic Transformation. Due to the large volume of research in deriving private information from the additive noise perturbed data, the security of these perturbation schemes is questionable Many artificial intelligence and statistical methods exist for data analysis interpretation, Identifying and measuring the interestingness of patterns and rules discovered, or to be discovered is essential for the evaluation of the mined knowledge and the KDD process as a whole. While some concrete measurements exist, assessing the interestingness of discovered knowledge is still an important research issue. As the tool for the algorithm implementations we chose the language of choice in industrial world MATLAB.

Effective field theory of cosmological perturbations

Science.gov (United States)

Piazza, Federico; Vernizzi, Filippo

2013-11-01

The effective field theory of cosmological perturbations stems from considering a cosmological background solution as a state displaying spontaneous breaking of time translations and (adiabatic) perturbations as the related Nambu-Goldstone modes. With this insight, one can systematically develop a theory for the cosmological perturbations during inflation and, with minor modifications, also describe in full generality the gravitational interactions of dark energy, which are relevant for late-time cosmology. The formalism displays a unique set of Lagrangian operators containing an increasing number of cosmological perturbations and derivatives. We give an introductory description of the unitary gauge formalism for theories with broken gauge symmetry—that allows us to write down the most general Lagrangian—and of the Stückelberg ‘trick’—that allows to recover gauge invariance and to make the scalar field explicit. We show how to apply this formalism to gravity and cosmology and we reproduce the detailed analysis of the action in the ADM variables. We also review some basic applications to inflation and dark energy.

A perturbative analysis of modulated amplitude waves in Bose-Einstein condensates

International Nuclear Information System (INIS)

Porter, Mason A.; Cvitanovic, Predrag

2004-01-01

We apply Lindstedt's method and multiple scale perturbation theory to analyze spatio-temporal structures in nonlinear Schroedinger equations and thereby study the dynamics of quasi-one-dimensional Bose-Einstein condensates with mean-field interactions. We determine the dependence of the amplitude of modulated amplitude waves on their wave number. We also explore the band structure of Bose-Einstein condensates in detail using Hamiltonian perturbation theory and supporting numerical simulations

Studying Intermolecular Forces with a Dual Gas Chromatography and Boiling Point Investigation

Science.gov (United States)

Cunningham, William Patrick; Xia, Ian; Wickline, Kaitlyn; Huitron, Eric Ivan Garcia; Heo, Jun

2018-01-01

A procedure for the study of structural differences and intermolecular attraction between ethanol and 1-butanol based in laboratory work is described. This study provides comparisons of data retrieved from both a determination of boiling point and gas chromatography traces for the mixture. The methodology reported here should provide instructors…

Contrasting intermolecular and intramolecular exciplex formation of a 1,4-dicyano-2-methylnaphthalene-N,N-dimethyl-p-toluidine dyad.

Science.gov (United States)

Imoto, Mitsutaka; Ikeda, Hiroshi; Fujii, Takayuki; Taniguchi, Hisaji; Tamaki, Akihiro; Takeda, Motonori; Mizuno, Kazuhiko

2010-05-07

An intramolecular exciplex is formed upon excitation of the cyclohexane solution of the 1,4-dicyano-2-methylnaphthalene-N,N-dimethyl-p-toluidine dyad, but little if any intramolecular CT complex exists in the ground state of this substance in solution. In contrast, in the crystalline state, the dyad forms an intermolecular mixed-stack CT complex in the ground state and an intermolecular exciplex when it is photoexcited.

Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid.

Science.gov (United States)

del Olmo, Lourdes; Morera-Boado, Cercis; López, Rafael; García de la Vega, José M

2014-06-01

An analysis of the electron density of different conformers of the 1-butyl-3-methylimidazolium chloride (bmimCl) ionic liquid by using DFT through the BVP86 density functional has been obtained within the framework of Bader's atom in molecules (AIM), localized orbital locator (LOL), natural bond orbital (NBO), and deformed atoms in molecules (DAM). We also present an analysis of the reduced density gradients that deliver the non-covalent interaction regions and allow to understand the nature of intermolecular interactions. The most polar conformer can be characterized as ionic by AIM, LOL, and DAM methods while the most stable and the least polar shows shared-type interactions. The NBO method allows to comprehend what causes the stabilization of the most stable conformer based on analysis of the second-order perturbative energy and the charge transferred among the natural orbitals involved in the interaction.

Refined ab initio intermolecular ground-state potential energy surface for the He-C2H2 van der Waals complex

DEFF Research Database (Denmark)

Fernández, Berta; Henriksen, Christian; Farrelly, David

2013-01-01

A refined CCSD(T) intermolecular potential energy surface is developed for the He-C2H2 van der Waals complex. For this, 206 points on the intermolecular potential energy surface, evaluated using the CCSD(T) method and the aug-cc-pVQZ basis set extended with a set of 3s3p2d1f1g midbond functions...

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

International Nuclear Information System (INIS)

Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

2016-01-01

An empirically parameterized intermolecular force field is developed for crystal structure modelling and prediction. The model is optimized for use with an atomic multipole description of electrostatic interactions. We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%

The Effect of Intermolecular Halogen Bond on 19F DNP Enhancement in 1, 4-Diiodotetrafluorobenzene/4-OH-TEMPO Supramolecular Assembly

Directory of Open Access Journals (Sweden)

GAO Shan

2017-12-01

Full Text Available Halogen bond, as hydrogen bond, is a non-covalent bond. Dynamic nuclear polarization (DNP technique has been used previously to study hydrogen bonds-mediated intermolecular interactions. However, no study has been carried out so far to study the halogen bond-mediated intermolecular interactions with DNP. In this work, 19F DNP polarization efficiency of the halogen bonds existing in supramolecular assembling by 4-OH-TEMPO and 1,4-diiodotetrafluorobenzene (DITFB was studied on a home-made DNP system. The formation of intermolecular halogen bonds appeared to increase 19F DNP polarization efficiency, suggesting that the spin-spin interactions among electrons were weakened by the halogen bonds, resulting in an increased T2e and a larger saturation factor.

Direct measurements of intermolecular forces by chemical force microscopy

Science.gov (United States)

Vezenov, Dmitri Vitalievich

1999-12-01

Detailed description of intermolecular forces is key to understanding a wide range of phenomena from molecular recognition to materials failure. The unique features of atomic force microscopy (AFM) to make point contact force measurements with ultra high sensitivity and to generate spatial maps of surface topography and forces have been extended to include measurements between well-defined organic molecular groups. Chemical modification of AFM probes with self-assembled monolayers (SAMs) was used to make them sensitive to specific molecular interactions. This novel chemical force microscopy (CFM) technique was used to probe forces between different molecular groups in a range of environments (vacuum, organic liquids and aqueous solutions); measure surface energetics on a nanometer scale; determine pK values of the surface acid and base groups; measure forces to stretch and unbind a short synthetic DNA duplex and map the spatial distribution of specific functional groups and their ionization state. Studies of adhesion forces demonstrated the important contribution of hydrogen bonding to interactions between simple organic functionalities. The chemical identity of the tip and substrate surfaces as well as the medium had a dramatic effect on adhesion between model monolayers. A direct correlation between surface free energy and adhesion forces was established. The adhesion between epoxy polymer and model mixed SAMs varied with the amount of hydrogen bonding component in the monolayers. A consistent interpretation of CFM measurements in polar solvents was provided by contact mechanics models and intermolecular force components theory. Forces between tips and surfaces functionalized with SAMs terminating in acid or base groups depended on their ionization state. A novel method of force titration was introduced for highly local characterization of the pK's of surface functional groups. The pH-dependent changes in friction forces were exploited to map spatially the

Effect of intermolecular cohesion on coal liquefaction. 3. Reactivity of oxygen methylated coal; Sekitan teibunshika hanno ni okeru bunshikan gyoshuryoku no koka. 3. O-methyl ka tan no hanno tokusei

Energy Technology Data Exchange (ETDEWEB)

Sasaki, M.; Nagaishi, H.; Yoshida, T. [Hokkaido National Industrial Research Institute, Sapporo (Japan)

1996-10-28

The reactivity of oxygen methylated coal was studied to control hydrogen bond in bituminous coal liquefaction and intermolecular cohesion such as van der Waals force. In experiment, crushed and dried Illinois coal of 100mesh or less was used as specimen, and oxygen methylated coal was prepared by Liotta`s method using tetrabutylammonium halide. Coal liquefaction was conducted in an electromagnetic agitation autoclave using tetralin solvent under initial hydrogen pressure of 100kg/cm{sup 2} while heating. The molecular weight distribution of the products obtained was measured by gel permeation chromatography (GPC) analysis. The experimental results are as follows. The effect of intermolecular cohesion in bituminous coal on the reactivity is mainly derived from decomposing reaction from preasphaltene to oil. Yields of oil fraction by methylation increase corresponding to release of intermolecular cohesion. Since the thermal release is promoted with temperature rise, the difference in yield due to different treatments decreases. 5 refs., 3 figs., 1 tab.

Salting Effects as an Illustration of the Relative Strength of Intermolecular Forces

Science.gov (United States)

Person, Eric C.; Golden, Donnie R.; Royce, Brenda R.

2010-01-01

This quick and inexpensive demonstration of the salting of an alcohol out of an aqueous solution illustrates the impact of intermolecular forces on solubility using materials familiar to many students. Ammonium sulfate (fertilizer) is added to an aqueous 35% solution of isopropyl alcohol (rubbing alcohol and water) containing food coloring as a…

Perturbation method utilization in the analysis of the Convertible Spectral Shift Reactor (RCVS)

International Nuclear Information System (INIS)

Bruna, G.B; Legendre, J.F.; Porta, J.; Doriath, J.Y.

1988-01-01

In the framework of the preliminary faisability studies on a new core concept, techniques derived from perturbation theory show-up very useful in the calculation and physical analysis of project parameters. We show, in the present work, some applications of these methods to the RCVS (Reacteur Convertible a Variation de Spectre - Convertible Spectral Shift Reactor) Concept studies. Actually, we present here the search of a few group project type energy structure and the splitting of reactivity effects into individual components [fr

Importance of the Donor:Fullerene intermolecular arrangement for high-efficiency organic photovoltaics

KAUST Repository

Graham, Kenneth; Cabanetos, Clement; Jahnke, Justin P.; Idso, Matthew N.; El Labban, Abdulrahman; Ngongang Ndjawa, Guy Olivier; Heumueller, Thomas; Vandewal, Koen; Salleo, Alberto; Chmelka, Bradley F.; Amassian, Aram; Beaujuge, Pierre; McGehee, Michael D.

2014-01-01

The performance of organic photovoltaic (OPV) material systems are hypothesized to depend strongly on the intermolecular arrangements at the donor:fullerene interfaces. A review of some of the most efficient polymers utilized in polymer:fullerene PV devices, combined with an analysis of reported polymer donor materials wherein the same conjugated backbone was used with varying alkyl substituents, supports this hypothesis. Specifically, the literature shows that higher-performing donor-acceptor type polymers generally have acceptor moieties that are sterically accessible for interactions with the fullerene derivative, whereas the corresponding donor moieties tend to have branched alkyl substituents that sterically hinder interactions with the fullerene. To further explore the idea that the most beneficial polymer:fullerene arrangement involves the fullerene docking with the acceptor moiety, a family of benzo[1,2-b:4,5-b]dithiophene-thieno[3,4-c]pyrrole-4,6-dione polymers (PBDTTPD derivatives) was synthesized and tested in a variety of PV device types with vastly different aggregation states of the polymer. In agreement with our hypothesis, the PBDTTPD derivative with a more sterically accessible acceptor moiety and a more sterically hindered donor moiety shows the highest performance in bulk-heterojunction, bilayer, and low-polymer concentration PV devices where fullerene derivatives serve as the electron-accepting materials. Furthermore, external quantum efficiency measurements of the charge-transfer state and solid-state two-dimensional (2D) 13C{1H} heteronuclear correlation (HETCOR) NMR analyses support that a specific polymer:fullerene arrangement is present for the highest performing PBDTTPD derivative, in which the fullerene is in closer proximity to the acceptor moiety of the polymer. This work demonstrates that the polymer:fullerene arrangement and resulting intermolecular interactions may be key factors in determining the performance of OPV material systems

Importance of the Donor:Fullerene intermolecular arrangement for high-efficiency organic photovoltaics

KAUST Repository

Graham, Kenneth

2014-07-09

The performance of organic photovoltaic (OPV) material systems are hypothesized to depend strongly on the intermolecular arrangements at the donor:fullerene interfaces. A review of some of the most efficient polymers utilized in polymer:fullerene PV devices, combined with an analysis of reported polymer donor materials wherein the same conjugated backbone was used with varying alkyl substituents, supports this hypothesis. Specifically, the literature shows that higher-performing donor-acceptor type polymers generally have acceptor moieties that are sterically accessible for interactions with the fullerene derivative, whereas the corresponding donor moieties tend to have branched alkyl substituents that sterically hinder interactions with the fullerene. To further explore the idea that the most beneficial polymer:fullerene arrangement involves the fullerene docking with the acceptor moiety, a family of benzo[1,2-b:4,5-b]dithiophene-thieno[3,4-c]pyrrole-4,6-dione polymers (PBDTTPD derivatives) was synthesized and tested in a variety of PV device types with vastly different aggregation states of the polymer. In agreement with our hypothesis, the PBDTTPD derivative with a more sterically accessible acceptor moiety and a more sterically hindered donor moiety shows the highest performance in bulk-heterojunction, bilayer, and low-polymer concentration PV devices where fullerene derivatives serve as the electron-accepting materials. Furthermore, external quantum efficiency measurements of the charge-transfer state and solid-state two-dimensional (2D) 13C{1H} heteronuclear correlation (HETCOR) NMR analyses support that a specific polymer:fullerene arrangement is present for the highest performing PBDTTPD derivative, in which the fullerene is in closer proximity to the acceptor moiety of the polymer. This work demonstrates that the polymer:fullerene arrangement and resulting intermolecular interactions may be key factors in determining the performance of OPV material systems

Supersymmetry restoration in superstring perturbation theory

International Nuclear Information System (INIS)

Sen, Ashoke

2015-01-01

Superstring perturbation theory based on the 1PI effective theory approach has been useful for addressing the problem of mass renormalization and vacuum shift. We derive Ward identities associated with space-time supersymmetry transformation in this approach. This leads to a proof of the equality of renormalized masses of bosons and fermions and identities relating fermionic amplitudes to bosonic amplitudes after taking into account the effect of mass renormalization. This also relates unbroken supersymmetry to a given order in perturbation theory to absence of tadpoles of massless scalars to higher order. The results are valid at the perturbative vacuum as well as in the shifted vacuum when the latter describes the correct ground state of the theory. We apply this to SO(32) heterotic string theory on Calabi-Yau 3-folds where a one loop Fayet-Iliopoulos term apparently breaks supersymmetry at one loop, but analysis of the low energy effective field theory indicates that there is a nearby vacuum where supersymmetry is restored. We explicitly prove that the perturbative amplitudes of this theory around the shifted vacuum indeed satisfy the Ward identities associated with unbroken supersymmetry. We also test the general arguments by explicitly verifying the equality of bosonic and fermionic masses at one loop order in the shifted vacuum, and the appearance of two loop dilaton tadpole in the perturbative vacuum where supersymmetry is expected to be broken.

Supersymmetry restoration in superstring perturbation theory

Energy Technology Data Exchange (ETDEWEB)

Sen, Ashoke [Harish-Chandra Research Institute,Chhatnag Road, Jhusi, Allahabad 211019 (India)

2015-12-14

Superstring perturbation theory based on the 1PI effective theory approach has been useful for addressing the problem of mass renormalization and vacuum shift. We derive Ward identities associated with space-time supersymmetry transformation in this approach. This leads to a proof of the equality of renormalized masses of bosons and fermions and identities relating fermionic amplitudes to bosonic amplitudes after taking into account the effect of mass renormalization. This also relates unbroken supersymmetry to a given order in perturbation theory to absence of tadpoles of massless scalars to higher order. The results are valid at the perturbative vacuum as well as in the shifted vacuum when the latter describes the correct ground state of the theory. We apply this to SO(32) heterotic string theory on Calabi-Yau 3-folds where a one loop Fayet-Iliopoulos term apparently breaks supersymmetry at one loop, but analysis of the low energy effective field theory indicates that there is a nearby vacuum where supersymmetry is restored. We explicitly prove that the perturbative amplitudes of this theory around the shifted vacuum indeed satisfy the Ward identities associated with unbroken supersymmetry. We also test the general arguments by explicitly verifying the equality of bosonic and fermionic masses at one loop order in the shifted vacuum, and the appearance of two loop dilaton tadpole in the perturbative vacuum where supersymmetry is expected to be broken.

Strong Intermolecular Exciton Couplings in Solid-State Circular Dichroism of Aryl Benzyl Sulfoxides

Czech Academy of Sciences Publication Activity Database

Padula, Daniele; Di Pietro, S.; Capozzi, M. A. M.; Cardellicchio, C.; Pescitelli, G.

2014-01-01

Roč. 26, č. 9 (2014), s. 462-470 ISSN 0899-0042 Institutional support: RVO:61388963 Keywords : organic crystals * TDDFT CD calculations * pairwise additive approximation * two-body effects * intermolecular forces in crystal lattices Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.886, year: 2014

Perturbed effects at radiation physics

International Nuclear Information System (INIS)

Külahcı, Fatih; Şen, Zekâi

2013-01-01

Perturbation methodology is applied in order to assess the linear attenuation coefficient, mass attenuation coefficient and cross-section behavior with random components in the basic variables such as the radiation amounts frequently used in the radiation physics and chemistry. Additionally, layer attenuation coefficient (LAC) and perturbed LAC (PLAC) are proposed for different contact materials. Perturbation methodology provides opportunity to obtain results with random deviations from the average behavior of each variable that enters the whole mathematical expression. The basic photon intensity variation expression as the inverse exponential power law (as Beer–Lambert's law) is adopted for perturbation method exposition. Perturbed results are presented not only in terms of the mean but additionally the standard deviation and the correlation coefficients. Such perturbation expressions provide one to assess small random variability in basic variables. - Highlights: • Perturbation methodology is applied to Radiation Physics. • Layer attenuation coefficient (LAC) and perturbed LAC are proposed for contact materials. • Perturbed linear attenuation coefficient is proposed. • Perturbed mass attenuation coefficient (PMAC) is proposed. • Perturbed cross-section is proposed

Morse-Morse-Spline-Van der Waals intermolecular potential suitable for hexafluoride gases

International Nuclear Information System (INIS)

Coroiu, Ilioara

2004-01-01

Several effective isotopic pair potential functions have been proposed to characterize the bulk properties of quasispherical molecules, in particular the hexafluorides, but none got a success. Unfortunately, these potentials have repulsive walls steeper than those which describe the hexafluorides. That these intermolecular potentials are not quite adequate is shown by the lack of complete agreement between theory and experiment even for the rare gases. Not long ago, R. A. Aziz et al. have constructed a Morse-Morse-Spline-Van der Waals (MMSV) potential. The MMSV potential incorporates the determination of C 6 dispersion coefficient and it reasonably correlates second virial coefficients and viscosity data of sulphur hexafluoride at the same time. None of the potential functions previously proposed in literature could predict these properties simultaneously. We calculated the second virial coefficients and a large number of Chapman-Cowling collision integrals for this improved intermolecular potential, the MMSV potential. The results were tabulated for a large reduced temperature range, kT/ε from 0.1 to 100. The treatment was entirely classical and no corrections for quantum effects were made. The higher approximations to the transport coefficients and the isotopic thermal diffusion factor were also calculated and tabulated for the same range. In this paper we present the evaluation of the uranium hexafluoride potential parameters for the MMSV intermolecular potential. To find a single set of potential parameters which could predict all the transport properties (viscosity, thermal conductivity, self diffusion, etc.), as well as the second virial coefficients, simultaneously, the method suggested by Morizot and a large assortment of literature data were used. Our results emphasized that the Morse-Morse-Spline-Van der Waals potential have the best overall predictive ability for gaseous hexafluoride data, certain for uranium hexafluoride. (author)

Stability Analysis of Nonuniform Rectangular Beams Using Homotopy Perturbation Method

Directory of Open Access Journals (Sweden)

Seval Pinarbasi

2012-01-01

Full Text Available The design of slender beams, that is, beams with large laterally unsupported lengths, is commonly controlled by stability limit states. Beam buckling, also called “lateral torsional buckling,” is different from column buckling in that a beam not only displaces laterally but also twists about its axis during buckling. The coupling between twist and lateral displacement makes stability analysis of beams more complex than that of columns. For this reason, most of the analytical studies in the literature on beam stability are concentrated on simple cases: uniform beams with ideal boundary conditions and simple loadings. This paper shows that complex beam stability problems, such as lateral torsional buckling of rectangular beams with variable cross-sections, can successfully be solved using homotopy perturbation method (HPM.

Perturbations from cosmic strings in cold dark matter

Science.gov (United States)

Albrecht, Andreas; Stebbins, Albert

1991-01-01

A systematic linear analysis of the perturbations induced by cosmic strings in cold dark matter is presented. The power spectrum is calculated and it is found that the strings produce a great deal of power on small scales. It is shown that the perturbations on interesting scales are the result of many uncorrelated string motions, which indicates a much more Gaussian distribution than was previously supposed.

Nonlinear spherical perturbations in quintessence models of dark energy

Science.gov (United States)

Pratap Rajvanshi, Manvendra; Bagla, J. S.

2018-06-01

Observations have confirmed the accelerated expansion of the universe. The accelerated expansion can be modelled by invoking a cosmological constant or a dynamical model of dark energy. A key difference between these models is that the equation of state parameter w for dark energy differs from ‑1 in dynamical dark energy (DDE) models. Further, the equation of state parameter is not constant for a general DDE model. Such differences can be probed using the variation of scale factor with time by measuring distances. Another significant difference between the cosmological constant and DDE models is that the latter must cluster. Linear perturbation analysis indicates that perturbations in quintessence models of dark energy do not grow to have a significant amplitude at small length scales. In this paper we study the response of quintessence dark energy to non-linear perturbations in dark matter. We use a fully relativistic model for spherically symmetric perturbations. In this study we focus on thawing models. We find that in response to non-linear perturbations in dark matter, dark energy perturbations grow at a faster rate than expected in linear perturbation theory. We find that dark energy perturbation remains localised and does not diffuse out to larger scales. The dominant drivers of the evolution of dark energy perturbations are the local Hubble flow and a supression of gradients of the scalar field. We also find that the equation of state parameter w changes in response to perturbations in dark matter such that it also becomes a function of position. The variation of w in space is correlated with density contrast for matter. Variation of w and perturbations in dark energy are more pronounced in response to large scale perturbations in matter while the dependence on the amplitude of matter perturbations is much weaker.

Chain-length-dependent intermolecular packing in polyphenylenes: a high pressure study

CERN Document Server

Heimel, G; Oehzelt, M; Hummer, K; Koppelhuber-Bitschnau, B; Porsch, F; Ambrosch-Draxl, C; Resel, R

2003-01-01

We report on pressure-induced structural changes in crystalline oligo(para-phenylenes) containing two to six phenyl rings. The results are discussed with particular emphasis put on the implications these changes in intermolecular distances and molecular arrangement have on important bulk properties of this class of materials, such as optical response and charge transport. We performed energy dispersive x-ray diffraction in a systematic study on polycrystalline powders of biphenyl, para-terphenyl, p-quaterphenyl, p-quinquephenyl and p-sexiphenyl under hydrostatic pressure up to 60 kbar. Revisiting the crystal structures at ambient conditions reveals details in the packing principle. A linear relationship between the density at ambient conditions and the number of phenyl rings is found. High pressure data not only yields pressure-dependent lattice parameters and hints towards pressure-induced changes in the molecular arrangement but also allows for an analysis of the equations of state of these substances as a ...

Homotopy perturbation method for free vibration analysis of beams on elastic foundation

International Nuclear Information System (INIS)

Ozturk, Baki; Coskun, Safa Bozkurt; Koc, Mehmet Zahid; Atay, Mehmet Tarik

2010-01-01

In this study, the homotopy perturbation method (HPM) is applied for free vibration analysis of beam on elastic foundation. This numerical method is applied on a previously available case study. Analytical solutions and frequency factors are evaluated for different ratios of axial load N acting on the beam to Euler buckling load, N r . The application of HPM for the particular problem in this study gives results which are in excellent agreement with both analytical solutions and the variational iteration method (VIM) solutions for the case considered in this study and the differential transform method (DTM) results available in the literature.

Ab initio ground state phenylacetylene-argon intermolecular potential energy surface and rovibrational spectrum

DEFF Research Database (Denmark)

Cybulski, Hubert; Fernandez, Berta; Henriksen, Christian

2012-01-01

to the axis perpendicular to the phenylacetylene plane and containing the center of mass. The calculated interaction energy is -418.9 cm(-1). To check further the potential, we obtain the rovibrational spectrum of the complex and the results are compared to the available experimental data. (C) 2012 American......We evaluate the phenylacetylene-argon intermolecular potential energy surface by fitting a representative number of ab initio interaction energies to an analytic function. These energies are calculated at a grid of intermolecular geometries, using the CCSD(T) method and the aug-cc-pVDZ basis set...... extended with a series of 3s3p2d1flg midbond functions. The potential is characterized by two equivalent global minima where the Ar atom is located above and below the phenylacetylene plane at a distance of 3.5781 angstrom from the molecular center of mass and at an angle of 9.08 degrees with respect...

Disruptive event uncertainties in a perturbation approach to nuclear waste repository risk analysis

Energy Technology Data Exchange (ETDEWEB)

Harvey, T.F.

1980-09-01

A methodology is developed for incorporating a full range of the principal forecasting uncertainties into a risk analysis of a nuclear waste repository. The result of this methodology is a set of risk curves similar to those used by Rasmussen in WASH-1400. The set of curves is partially derived from a perturbation approach to analyze potential disruptive event sequences. Such a scheme could be useful in truncating the number of disruptive event scenarios and providing guidance to those establishing data-base development priorities.

Acoustofluidics 13: Analysis of acoustic streaming by perturbation methods.

Science.gov (United States)

Sadhal, S S

2012-07-07

In this Part 13 of the tutorial series "Acoustofluidics--exploiting ultrasonic standing waves forces and acoustic streaming in microfluidic systems for cell and particle manipulation," the streaming phenomenon is presented from an analytical standpoint, and perturbation methods are developed for analyzing such flows. Acoustic streaming is the phenomenon that takes place when a steady flow field is generated by the absorption of an oscillatory field. This can happen either by attenuation (quartz wind) or by interaction with a boundary. The latter type of streaming can also be generated by an oscillating solid in an otherwise still fluid medium or vibrating enclosure of a fluid body. While we address the first kind of streaming, our focus is largely on the second kind from a practical standpoint for application to microfluidic systems. In this Focus article, we limit the analysis to one- and two-dimensional problems in order to understand the analytical techniques with examples that most-easily illustrate the streaming phenomenon.

Gauge-invariant perturbations in hybrid quantum cosmology

Energy Technology Data Exchange (ETDEWEB)

Gomar, Laura Castelló; Marugán, Guillermo A. Mena [Instituto de Estructura de la Materia, CSIC, Serrano 121, 28006 Madrid (Spain); Martín-Benito, Mercedes, E-mail: laura.castello@iem.cfmac.csic.es, E-mail: m.martin@hef.ru.nl, E-mail: mena@iem.cfmac.csic.es [Institute for Mathematics, Astrophysics and Particle Physics, Radboud University Nijmegen, Heyendaalseweg 135, NL-6525 AJ Nijmegen (Netherlands)

2015-06-01

We consider cosmological perturbations around homogeneous and isotropic spacetimes minimally coupled to a scalar field and present a formulation which is designed to preserve covariance. We truncate the action at quadratic perturbative order and particularize our analysis to flat compact spatial sections and a field potential given by a mass term, although the formalism can be extended to other topologies and potentials. The perturbations are described in terms of Mukhanov-Sasaki gauge invariants, linear perturbative constraints, and variables canonically conjugate to them. This set is completed into a canonical one for the entire system, including the homogeneous degrees of freedom. We find the global Hamiltonian constraint of the model, in which the contribution of the homogeneous sector is corrected with a term quadratic in the perturbations, that can be identified as the Mukhanov-Sasaki Hamiltonian in our formulation. We then adopt a hybrid approach to quantize the model, combining a quantum representation of the homogeneous sector with a more standard field quantization of the perturbations. Covariance is guaranteed in this approach inasmuch as no gauge fixing is adopted. Next, we adopt a Born-Oppenheimer ansatz for physical states and show how to obtain a Schrödinger-like equation for the quantum evolution of the perturbations. This evolution is governed by the Mukhanov-Sasaki Hamiltonian, with the dependence on the homogeneous geometry evaluated at quantum expectation values, and with a time parameter defined also in terms of suitable expectation values on that geometry. Finally, we derive effective equations for the dynamics of the Mukhanov-Sasaki gauge invariants, that include quantum contributions, but have the same ultraviolet limit as the classical equations. They provide the master equation to extract predictions about the power spectrum of primordial scalar perturbations.

Gauge-invariant perturbations in hybrid quantum cosmology

International Nuclear Information System (INIS)

Gomar, Laura Castelló; Marugán, Guillermo A. Mena; Martín-Benito, Mercedes

2015-01-01

We consider cosmological perturbations around homogeneous and isotropic spacetimes minimally coupled to a scalar field and present a formulation which is designed to preserve covariance. We truncate the action at quadratic perturbative order and particularize our analysis to flat compact spatial sections and a field potential given by a mass term, although the formalism can be extended to other topologies and potentials. The perturbations are described in terms of Mukhanov-Sasaki gauge invariants, linear perturbative constraints, and variables canonically conjugate to them. This set is completed into a canonical one for the entire system, including the homogeneous degrees of freedom. We find the global Hamiltonian constraint of the model, in which the contribution of the homogeneous sector is corrected with a term quadratic in the perturbations, that can be identified as the Mukhanov-Sasaki Hamiltonian in our formulation. We then adopt a hybrid approach to quantize the model, combining a quantum representation of the homogeneous sector with a more standard field quantization of the perturbations. Covariance is guaranteed in this approach inasmuch as no gauge fixing is adopted. Next, we adopt a Born-Oppenheimer ansatz for physical states and show how to obtain a Schrödinger-like equation for the quantum evolution of the perturbations. This evolution is governed by the Mukhanov-Sasaki Hamiltonian, with the dependence on the homogeneous geometry evaluated at quantum expectation values, and with a time parameter defined also in terms of suitable expectation values on that geometry. Finally, we derive effective equations for the dynamics of the Mukhanov-Sasaki gauge invariants, that include quantum contributions, but have the same ultraviolet limit as the classical equations. They provide the master equation to extract predictions about the power spectrum of primordial scalar perturbations

Perturbation analysis for Monte Carlo continuous cross section models

International Nuclear Information System (INIS)

Kennedy, Chris B.; Abdel-Khalik, Hany S.

2011-01-01

Sensitivity analysis, including both its forward and adjoint applications, collectively referred to hereinafter as Perturbation Analysis (PA), is an essential tool to complete Uncertainty Quantification (UQ) and Data Assimilation (DA). PA-assisted UQ and DA have traditionally been carried out for reactor analysis problems using deterministic as opposed to stochastic models for radiation transport. This is because PA requires many model executions to quantify how variations in input data, primarily cross sections, affect variations in model's responses, e.g. detectors readings, flux distribution, multiplication factor, etc. Although stochastic models are often sought for their higher accuracy, their repeated execution is at best computationally expensive and in reality intractable for typical reactor analysis problems involving many input data and output responses. Deterministic methods however achieve computational efficiency needed to carry out the PA analysis by reducing problem dimensionality via various spatial and energy homogenization assumptions. This however introduces modeling error components into the PA results which propagate to the following UQ and DA analyses. The introduced errors are problem specific and therefore are expected to limit the applicability of UQ and DA analyses to reactor systems that satisfy the introduced assumptions. This manuscript introduces a new method to complete PA employing a continuous cross section stochastic model and performed in a computationally efficient manner. If successful, the modeling error components introduced by deterministic methods could be eliminated, thereby allowing for wider applicability of DA and UQ results. Two MCNP models demonstrate the application of the new method - a Critical Pu Sphere (Jezebel), a Pu Fast Metal Array (Russian BR-1). The PA is completed for reaction rate densities, reaction rate ratios, and the multiplication factor. (author)

Catalytic Intermolecular Cross-Couplings of Azides and LUMO-Activated Unsaturated Acyl Azoliums

KAUST Repository

Li, Wenjun

2017-02-15

An example for the catalytic synthesis of densely functionalized 1,2,3-triazoles through a LUMO activation mode has been developed. The protocol is enabled by intermolecular cross coupling reactions of azides with in situ-generated alpha,beta-unsaturated acyl azoliums. High yields and broad scope as well as the investigation of reaction mechanism are reported.

The propagation of varied timescale perturbations in landscapes

Science.gov (United States)

Bingham, N.; Johnson, K. N.; Bookhagen, B.; Chadwick, O.

2016-12-01

The classic assumption of steady-state landscapes greatly simplifies models of earth-surface processes. Theoretically, steady-state denotes time independence, but in real landscapes steady-state requires a timescale over which to assume (or document) no change. In the past, poor spatiotemporal resolution of eroding landscapes necessitated that shorter timescale perturbations be ignored in favor of regional formulations of rock uplift = erosion, 105, 6 years. Now, novel techniques and technologies provide an opportunity to define local landscape response to various timescales of perturbations; thus, allowing us to consider multiple steady-states on adjacent watersheds or even along a single watershed. This study seeks to identify the physical propagation of varied timescale perturbations in landscapes in order to provide an updated geomorphic context for interpreting critical zone processes. At our study site - Santa Cruz Island (SCI), CA - perturbations include sea level and climate fluctuations over 105 years coupled with pulses of overgrazing and extreme storm events during the last 200 years. Comprehensive knickpoint location maps and dated marine and fill terraces tighten the spatiotemporal constraints on erosion for SCI. In addition, the island hosts a wide range of lithologies, allowing us to compare lithologic effects on landscape response to perturbations. Our study uses lidar point clouds and high resolution (0.25 and 1 m) digital elevation model analysis to segment landscapes by the degree of their response to perturbations. Landscape response is measured by increases in topographic roughness. We ascertain roughness by analyzing the changes in different terrain attributes on multiple spatial scales: catchment, sub-catchments and individual hillslopes. Terrain attributes utilized include slope, curvature, local relief, flowpath length and contributing catchment area. Statistical analysis of these properties indicates narrower ranges in values for regions

Perturbation theory

International Nuclear Information System (INIS)

Bartlett, R.; Kirtman, B.; Davidson, E.R.

1978-01-01

After noting some advantages of using perturbation theory some of the various types are related on a chart and described, including many-body nonlinear summations, quartic force-field fit for geometry, fourth-order correlation approximations, and a survey of some recent work. Alternative initial approximations in perturbation theory are also discussed. 25 references

Perturbation analysis of a parametrically changed sine-Gordon equation

DEFF Research Database (Denmark)

Sakai, S.; Samuelsen, Mogens Rugholm; Olsen, O. H.

1987-01-01

A long Josephson junction with a spatially varying inductance is a physical manifestation of a modified sine-Gordon equation with parametric perturbation. Soliton propagation in such Josephson junctions is discussed. First, for an adiabatic model where the inductance changes smoothly compared...

Mechanism of Intermolecular Electron Transfer in Bionanostructures

Science.gov (United States)

Gruodis, A.; Galikova, N.; Šarka, K.; Saulė, R.; Batiuškaitė, D.; Saulis, G.

Hepatocellular carcinoma (HCC) is one of the most common malignant tumors worldwide. Most patients are inoperable and hepatoma cells are resistant to conventional chemotherapies. Thus, the development of novel therapies for HCC treatment is of paramount importance. Amongst different alimentary factors, vitamin C and vitamin K3 In the present work, it has been shown that the treatment of mouse hepatoma MH-22A cells by vitamin C and vitamin K3 at the ratio of 100:1 greatly enhanced their cytotoxicity. When cells were subjected to vitamin C at 200 μM or to vitamin K3 at 2 μM separately, their viability reduced by only about 10%. However, when vitamins C and K3 were combined at the same concentrations, they killed more than 90% of cells. To elucidate the mechanism of the synergistic cytotoxicity of the C&K3 mixture, theoretical quantum-chemical analysis of the dynamics of intermolecular electron transfer (IET) processes within the complexes containing C (five forms) and K3 (one form) has been carried out. Optimization of the ground state complex geometry has been provided by means of GAUSSIAN03 package. Simulation of the IET has been carried out using NUVOLA package, in the framework of molecular orbitals (MO). The rate of IET has been calculated using Fermi Golden rule. The results of simulations allow us to create the preliminary model of the reaction pathway.

Symmetric bi-pyridyl banana-shaped molecule and its intermolecular hydrogen bonding liquid-crystalline complexes

Science.gov (United States)

Sui, Dan; Hou, Qiufei; Chai, Jia; Ye, Ling; Zhao, Liyan; Li, Min; Jiang, Shimei

2008-11-01

A new symmetric bi-pyridyl banana-shaped molecule 1,3-phenylene diisonicotinate (PDI) was designed and synthesized. Its molecular structure was confirmed by FTIR, Elemental analysis and 1H NMR. X-ray crystallographic study reveals that there is an angle of approximate 118° among the centroids of the three rings (pyridyl-phenyl-pyridyl) in each PDI molecule indicating a desired banana shape. In addition, a series of liquid crystal complexes nBA:PDI:nBA induced by intermolecular hydrogen bonding between PDI (proton acceptor) and 4-alkoxybenzoic acids (nBA, proton donor) were synthesized and characterized. The mesomorphism properties and optical textures of the complex of nBA:PDI:nBA were investigated by differential scanning calorimetry, polarizing optical microscope and X-ray diffraction.

NEXCADE: perturbation analysis for complex networks.

Directory of Open Access Journals (Sweden)

Gitanjali Yadav

Full Text Available Recent advances in network theory have led to considerable progress in our understanding of complex real world systems and their behavior in response to external threats or fluctuations. Much of this research has been invigorated by demonstration of the 'robust, yet fragile' nature of cellular and large-scale systems transcending biology, sociology, and ecology, through application of the network theory to diverse interactions observed in nature such as plant-pollinator, seed-dispersal agent and host-parasite relationships. In this work, we report the development of NEXCADE, an automated and interactive program for inducing disturbances into complex systems defined by networks, focusing on the changes in global network topology and connectivity as a function of the perturbation. NEXCADE uses a graph theoretical approach to simulate perturbations in a user-defined manner, singly, in clusters, or sequentially. To demonstrate the promise it holds for broader adoption by the research community, we provide pre-simulated examples from diverse real-world networks including eukaryotic protein-protein interaction networks, fungal biochemical networks, a variety of ecological food webs in nature as well as social networks. NEXCADE not only enables network visualization at every step of the targeted attacks, but also allows risk assessment, i.e. identification of nodes critical for the robustness of the system of interest, in order to devise and implement context-based strategies for restructuring a network, or to achieve resilience against link or node failures. Source code and license for the software, designed to work on a Linux-based operating system (OS can be downloaded at http://www.nipgr.res.in/nexcade_download.html. In addition, we have developed NEXCADE as an OS-independent online web server freely available to the scientific community without any login requirement at http://www.nipgr.res.in/nexcade.html.

Second-order generalized perturbation theory for source-driven systems

International Nuclear Information System (INIS)

Greenspan, E.; Gilai, D.; Oblow, E.M.

1978-01-01

A second-order generalized perturbation theory (GPT) for the effect of multiple system variations on a general flux functional in source-driven systems is derived. The derivation is based on a functional Taylor series in which second-order derivatives are retained. The resulting formulation accounts for the nonlinear effect of a given variation accurate to third order in the flux and adjoint perturbations. It also accounts for the effect of interaction between any number of variations. The new formulation is compared with exact perturbation theory as well as with perturbation theory for altered systems. The usefulnes of the second-order GPT formulation is illustrated by applying it to optimization problems. Its applicability to areas of cross-section sensitivity analysis and system design and evaluation is also discussed

Programmable display of DNA-protein chimeras for controlling cell-hydrogel interactions via reversible intermolecular hybridization.

Science.gov (United States)

Zhang, Zhaoyang; Li, Shihui; Chen, Niancao; Yang, Cheng; Wang, Yong

2013-04-08

Extensive studies have been recently carried out to achieve dynamic control of cell-material interactions primarily through physicochemical stimulation. The purpose of this study was to apply reversible intermolecular hybridization to program cell-hydrogel interactions in physiological conditions based on DNA-antibody chimeras and complementary oligonucleotides. The results showed that DNA oligonucleotides could be captured to and released from the immobilizing DNA-functionalized hydrogels with high specificity via DNA hybridization. Accordingly, DNA-antibody chimeras were captured to the hydrogels, successfully inducing specific cell attachment. The cell attachment to the hydrogels reached the plateau at approximately half an hour after the functionalized hydrogels and the cells were incubated together. The attached cells were rapidly released from the bound hydrogels when triggering complementary oligonucleotides were introduced to the system. However, the capability of the triggering complementary oligonucleotides in releasing cells was affected by the length of intermolecular hybridization. The length needed to be at least more than 20 base pairs in the current experimental setting. Notably, because the procedure of intermolecular hybridization did not involve any harsh condition, the released cells maintained the same viability as that of the cultured cells. The functionalized hydrogels also exhibited the potential to catch and release cells repeatedly. Therefore, this study demonstrates that it is promising to regulate cell-material interactions dynamically through the DNA-programmed display of DNA-protein chimeras.

Human DNA ligase III bridges two DNA ends to promote specific intermolecular DNA end joining

Science.gov (United States)

Kukshal, Vandna; Kim, In-Kwon; Hura, Gregory L.; Tomkinson, Alan E.; Tainer, John A.; Ellenberger, Tom

2015-01-01

Mammalian DNA ligase III (LigIII) functions in both nuclear and mitochondrial DNA metabolism. In the nucleus, LigIII has functional redundancy with DNA ligase I whereas LigIII is the only mitochondrial DNA ligase and is essential for the survival of cells dependent upon oxidative respiration. The unique LigIII zinc finger (ZnF) domain is not required for catalytic activity but senses DNA strand breaks and stimulates intermolecular ligation of two DNAs by an unknown mechanism. Consistent with this activity, LigIII acts in an alternative pathway of DNA double strand break repair that buttresses canonical non-homologous end joining (NHEJ) and is manifest in NHEJ-defective cancer cells, but how LigIII acts in joining intermolecular DNA ends versus nick ligation is unclear. To investigate how LigIII efficiently joins two DNAs, we developed a real-time, fluorescence-based assay of DNA bridging suitable for high-throughput screening. On a nicked duplex DNA substrate, the results reveal binding competition between the ZnF and the oligonucleotide/oligosaccharide-binding domain, one of three domains constituting the LigIII catalytic core. In contrast, these domains collaborate and are essential for formation of a DNA-bridging intermediate by adenylated LigIII that positions a pair of blunt-ended duplex DNAs for efficient and specific intermolecular ligation. PMID:26130724

Determination of partial molar volumes from free energy perturbation theory†

Science.gov (United States)

Vilseck, Jonah Z.; Tirado-Rives, Julian

2016-01-01

Partial molar volume is an important thermodynamic property that gives insights into molecular size and intermolecular interactions in solution. Theoretical frameworks for determining the partial molar volume (V°) of a solvated molecule generally apply Scaled Particle Theory or Kirkwood–Buff theory. With the current abilities to perform long molecular dynamics and Monte Carlo simulations, more direct methods are gaining popularity, such as computing V° directly as the difference in computed volume from two simulations, one with a solute present and another without. Thermodynamically, V° can also be determined as the pressure derivative of the free energy of solvation in the limit of infinite dilution. Both approaches are considered herein with the use of free energy perturbation (FEP) calculations to compute the necessary free energies of solvation at elevated pressures. Absolute and relative partial molar volumes are computed for benzene and benzene derivatives using the OPLS-AA force field. The mean unsigned error for all molecules is 2.8 cm3 mol−1. The present methodology should find use in many contexts such as the development and testing of force fields for use in computer simulations of organic and biomolecular systems, as a complement to related experimental studies, and to develop a deeper understanding of solute–solvent interactions. PMID:25589343

Determination of partial molar volumes from free energy perturbation theory.

Science.gov (United States)

Vilseck, Jonah Z; Tirado-Rives, Julian; Jorgensen, William L

2015-04-07

Partial molar volume is an important thermodynamic property that gives insights into molecular size and intermolecular interactions in solution. Theoretical frameworks for determining the partial molar volume (V°) of a solvated molecule generally apply Scaled Particle Theory or Kirkwood-Buff theory. With the current abilities to perform long molecular dynamics and Monte Carlo simulations, more direct methods are gaining popularity, such as computing V° directly as the difference in computed volume from two simulations, one with a solute present and another without. Thermodynamically, V° can also be determined as the pressure derivative of the free energy of solvation in the limit of infinite dilution. Both approaches are considered herein with the use of free energy perturbation (FEP) calculations to compute the necessary free energies of solvation at elevated pressures. Absolute and relative partial molar volumes are computed for benzene and benzene derivatives using the OPLS-AA force field. The mean unsigned error for all molecules is 2.8 cm(3) mol(-1). The present methodology should find use in many contexts such as the development and testing of force fields for use in computer simulations of organic and biomolecular systems, as a complement to related experimental studies, and to develop a deeper understanding of solute-solvent interactions.

Sensitivity theory for reactor burnup analysis based on depletion perturbation theory

International Nuclear Information System (INIS)

Yang, Wonsik.

1989-01-01

The large computational effort involved in the design and analysis of advanced reactor configurations motivated the development of Depletion Perturbation Theory (DPT) for general fuel cycle analysis. The work here focused on two important advances in the current methods. First, the adjoint equations were developed for using the efficient linear flux approximation to decouple the neutron/nuclide field equations. And second, DPT was extended to the constrained equilibrium cycle which is important for the consistent comparison and evaluation of alternative reactor designs. Practical strategies were formulated for solving the resulting adjoint equations and a computer code was developed for practical applications. In all cases analyzed, the sensitivity coefficients generated by DPT were in excellent agreement with the results of exact calculations. The work here indicates that for a given core response, the sensitivity coefficients to all input parameters can be computed by DPT with a computational effort similar to a single forward depletion calculation

Modulation of intermolecular interactions in single-molecule magnets

Science.gov (United States)

Heroux, Katie Jeanne

Polynuclear manganese clusters exhibiting interesting magnetic and quantum properties have been an area of intense research since the discovery of the first single-molecule magnet (SMM) in 1993. These molecules, below their blocking temperature, function as single-domain magnetic particles which exhibit classical macroscale magnetic properties as well as quantum mechanical phenomena such as quantum tunnelling of magnetization (QTM) and quantum phase interference. The union of classical and quantum behavior in these nanomaterials makes SMMs ideal candidates for high-density information storage and quantum computing. However, environmental coupling factors (nuclear spins, phonons, neighboring molecules) must be minimized if such applications are ever to be fully realized. The focus of this work is making small structural changes in well-known manganese SMMs in order to drastically enhance the overall magnetic and quantum properties of the system. Well-isolated molecules of high crystalline quality should lead to well-defined energetic and spectral properties as well. An advantage of SMMs over bulk magnetic materials is that they can be chemically altered from a "bottom-up" approach providing a synthetic tool for tuning magnetic properties. This systematic approach is utilized in the work presented herein by incorporating bulky ligands and/or counterions to "isolate" the magnetic core of [Mn4] dicubane SMMs. Reducing intermolecular interactions in the crystal lattice (neighboring molecules, solvate molecules, dipolar interactions) is an important step toward developing viable quantum computing devices. Detailed bulk magnetic studies as well as single crystal magnetization hysteresis and high-frequency EPR studies on these sterically-isolated complexes show enhanced, and sometimes even unexpected, quantum dynamics. The importance of intra- and intermolecular interactions remains a common theme throughout this work, extending to other SMMs of various topology including

Collision-induced spectroscopy with long-range intermolecular interactions: A diagrammatic representation and the invariant form of the induced properties

International Nuclear Information System (INIS)

Kouzov, A. P.; Chrysos, M.; Rachet, F.; Egorova, N. I.

2006-01-01

Collision-induced properties of two interacting molecules a and b are derived by means of a general diagrammatic method involving M molecule-molecule and N photon-molecule couplings. The method is an extension of previous graphical treatments of nonlinear optics because it exhaustively determines interaction-induced polarization mechanisms in a trustworthy and handy fashion. Here we focus on long-range intermolecular interactions. Retardation effects are neglected. A fully quantum-mechanical treatment of the molecules is made whereas second quantization for the electromagnetic field, in the nonrelativistic approximation, is implicitly applied. The collision-induced absorption, Raman, and hyper-Raman processes are viewed and studied, through guiding examples, as specific cases N=1, 2, and 3, respectively. In Raman (N=2), the standard first-order (M=1) dipole-induced dipole term of the incremental polarizability, Δα, is the result of a coupling of the two photons with distinct molecules, a and b, which perturb each other via a dipole-dipole mechanism. Rather, when the two photons interact with the same molecule, a or b, the (N=2, M=1) graphs predict the occurrence of a nonlinear polarization mechanism. The latter is expected to contribute substantially to the collision-induced Raman bands by certain molecular gases

Perturbation analysis of complete synchronization in networks of phase oscillators.

Science.gov (United States)

Tönjes, Ralf; Blasius, Bernd

2009-08-01

The behavior of weakly coupled self-sustained oscillators can often be well described by phase equations. Here we use the paradigm of Kuramoto phase oscillators which are coupled in a network to calculate first- and second-order corrections to the frequency of the fully synchronized state for nonidentical oscillators. The topology of the underlying coupling network is reflected in the eigenvalues and eigenvectors of the network Laplacian which influence the synchronization frequency in a particular way. They characterize the importance of nodes in a network and the relations between them. Expected values for the synchronization frequency are obtained for oscillators with quenched random frequencies on a class of scale-free random networks and for a Erdös-Rényi random network. We briefly discuss an application of the perturbation theory in the second order to network structural analysis.

Developments in perturbation theory

International Nuclear Information System (INIS)

Greenspan, E.

1976-01-01

Included are sections dealing with perturbation expressions for reactivity, methods for the calculation of perturbed fluxes, integral transport theory formulations for reactivity, generalized perturbation theory, sensitivity and optimization studies, multigroup calculations of bilinear functionals, and solution of inhomogeneous Boltzmann equations with singular operators

An approach to the intermolecular energy in pure liquids

Directory of Open Access Journals (Sweden)

GAbriel Hernández de la Torre

2010-07-01

Full Text Available Se propone un método para: estimar la energía potencial de repulsión de cualquier molécula central como una función de las densidades ortobáricas en líquidos puros no auto asociados; estimar los parámetros necesarios para calcular la energía de dispersión de London; calcular los números de coordinación promedio, distancias intermoleculares de interacción, diámetros moleculares y de grupos; en moléculas globulares, moléculas planas y parafinas normales.

PerturbationAnalyzer: a tool for investigating the effects of concentration perturbation on protein interaction networks.

Science.gov (United States)

Li, Fei; Li, Peng; Xu, Wenjian; Peng, Yuxing; Bo, Xiaochen; Wang, Shengqi

2010-01-15

The propagation of perturbations in protein concentration through a protein interaction network (PIN) can shed light on network dynamics and function. In order to facilitate this type of study, PerturbationAnalyzer, which is an open source plugin for Cytoscape, has been developed. PerturbationAnalyzer can be used in manual mode for simulating user-defined perturbations, as well as in batch mode for evaluating network robustness and identifying significant proteins that cause large propagation effects in the PINs when their concentrations are perturbed. Results from PerturbationAnalyzer can be represented in an intuitive and customizable way and can also be exported for further exploration. PerturbationAnalyzer has great potential in mining the design principles of protein networks, and may be a useful tool for identifying drug targets. PerturbationAnalyzer can be accessed from the Cytoscape web site http://www.cytoscape.org/plugins/index.php or http://biotech.bmi.ac.cn/PerturbationAnalyzer. Supplementary data are available at Bioinformatics online.

A chemical approach for site-specific identification of NMR signals from protein side-chain NH3+ groups forming intermolecular ion pairs in protein–nucleic acid complexes

International Nuclear Information System (INIS)

Anderson, Kurtis M.; Nguyen, Dan; Esadze, Alexandre; Zandrashvili, Levani; Gorenstein, David G.; Iwahara, Junji

2015-01-01

Protein–nucleic acid interactions involve intermolecular ion pairs of protein side-chain and DNA or RNA phosphate groups. Using three protein–DNA complexes, we demonstrate that site-specific oxygen-to-sulfur substitution in phosphate groups allows for identification of NMR signals from the protein side-chain NH 3 + groups forming the intermolecular ion pairs. A characteristic change in their 1 H and 15 N resonances upon this modification (i.e., substitution of phosphate to phosphorodithioate) can represent a signature of an intermolecular ion pair. Hydrogen-bond scalar coupling between protein side-chain 15 N and DNA phosphorodithiaote 31 P nuclei provides direct confirmation of the intermolecular ion pair. The same approach is likely applicable to protein–RNA complexes as well

Using corresponding state theory to obtain intermolecular potentials to calculate pure liquid shock Hugoniots

Energy Technology Data Exchange (ETDEWEB)

Hobbs, M.L.

1997-12-01

Determination of product species, equations-of-state (EOS) and thermochemical properties of high explosives and pyrotechnics remains a major unsolved problem. Although, empirical EOS models may be calibrated to replicate detonation conditions within experimental variability (5--10%), different states, e.g. expansion, may produce significant discrepancy with data if the basic form of the EOS model is incorrect. A more physically realistic EOS model based on intermolecular potentials, such as the Jacobs Cowperthwaite Zwisler (JCZ3) EOS, is needed to predict detonation states as well as expanded states. Predictive capability for any EOS requires a large species data base composed of a wide variety of elements. Unfortunately, only 20 species have known JCZ3 molecular force constants. Of these 20 species, only 10 have been adequately compared to experimental data such as molecular scattering or shock Hugoniot data. Since data in the strongly repulsive region of the molecular potential is limited, alternative methods must be found to deduce force constants for a larger number of species. The objective of the present study is to determine JCZ3 product species force constants by using a corresponding states theory. Intermolecular potential parameters were obtained for a variety of gas species using a simple corresponding states technique with critical volume and critical temperature. A more complex, four parameter corresponding state method with shape and polarity corrections was also used to obtain intermolecular potential parameters. Both corresponding state methods were used to predict shock Hugoniot data obtained from pure liquids. The simple corresponding state method is shown to give adequate agreement with shock Hugoniot data.

Schroedinger operators with singular perturbation potentials

International Nuclear Information System (INIS)

Harrell, E.M. II.

1976-01-01

This is a perturbative analysis of the eigenvalues and eigenfunctions of Schroedinger operators of the form -Δ + A + lambda V, defined on the Hilbert space L 2 (R/sup n/). A is a potential function (a smooth, real multiplication operator), and V is a ''spikelike'' perturbation, i.e., a perturbative potential function which diverges at some finite point. Lambda is a small real or complex parameter. The emphasis is on one-dimensional problems, and in particular the typical example is the ''spiked harmonic oscillator'' Hamiltonian, -d 2 /dx 2 + x 2 + lambda x/sup -α/, where α is a positive constant. An earlier study by L. Detwiler and J. R. Klauder [Phys. Rev. D 11 (1975) 1436] indicated that the lowest-order corrections to the ground-state eigenvalue of the spiked harmonic oscillator with lambda greater than 0 were proportional to lambda ln lambda when α = 3, and to lambda/sup 1/(α-2) when α is greater than 3. These and analogous results for a large class of operators and arbitrary eigenvalues are proved. Explicit constants in a modified perturbation series with a complicated dependence on lambda are determined and exhibited. Higher-order corrections for real lambda and lowest-order corrections for complex lambda are also discussed. While the substance of the dissertation is mathematical, its main applications are to quantum physics. The immediate cause of interest in such problems was the use of their peculiar convergence properties by J. R. Klauder as models for the behavior of nonrenormalizable quantum field theories. However, the results of this study are likely to be of greater importance in chemical or nuclear physics, as positive spikelike perturbations represent repulsive core interactions for quantum mechanical particles. The modified perturbation series are a new calculation technique for this situation

Noise Reduction in High-Throughput Gene Perturbation Screens

Science.gov (United States)

Motivation: Accurate interpretation of perturbation screens is essential for a successful functional investigation. However, the screened phenotypes are often distorted by noise, and their analysis requires specialized statistical analysis tools. The number and scope of statistical methods available...

Difference scheme for a singularly perturbed parabolic convection-diffusion equation in the presence of perturbations

Science.gov (United States)

Shishkin, G. I.

2015-11-01

An initial-boundary value problem is considered for a singularly perturbed parabolic convection-diffusion equation with a perturbation parameter ɛ (ɛ ∈ (0, 1]) multiplying the highest order derivative. The stability of a standard difference scheme based on monotone approximations of the problem on a uniform mesh is analyzed, and the behavior of discrete solutions in the presence of perturbations is examined. The scheme does not converge ɛ-uniformly in the maximum norm as the number of its grid nodes is increased. When the solution of the difference scheme converges, which occurs if N -1 ≪ ɛ and N -1 0 ≪ 1, where N and N 0 are the numbers of grid intervals in x and t, respectively, the scheme is not ɛ-uniformly well conditioned or stable to data perturbations in the grid problem and to computer perturbations. For the standard difference scheme in the presence of data perturbations in the grid problem and/or computer perturbations, conditions on the "parameters" of the difference scheme and of the computer (namely, on ɛ, N, N 0, admissible data perturbations in the grid problem, and admissible computer perturbations) are obtained that ensure the convergence of the perturbed solutions. Additionally, the conditions are obtained under which the perturbed numerical solution has the same order of convergence as the solution of the unperturbed standard difference scheme.

Thz Spectroscopy and DFT Modeling of Intermolecular Vibrations in Hydrophobic Amino Acids

Science.gov (United States)

Williams, michael R. C.; Aschaffenburg, Daniel J.; Schmuttenmaer, Charles A.

2013-06-01

Vibrations that involve intermolecular displacements occur in molecular crystals at frequencies in the 0.5-5 THz range (˜15-165 cm^{-1}), and these motions are direct indicators of the interaction potential between the molecules. The intermolecular potential energy surface of crystalline hydrophobic amino acids is inherently interesting simply because of the wide variety of forces (electrostatic, dipole-dipole, hydrogen-bonding, van der Waals) that are present. Furthermore, an understanding of these particular interactions is immediately relevant to important topics like protein conformation and pharmaceutical polymorphism. We measured the low-frequency absorption spectra of several polycrystalline hydrophobic amino acids using THz time-domain spectroscopy, and in addition we carried out DFT calculations using periodic boundary conditions and an exchange-correlation functional that accounts for van der Waals dispersion forces. We chose to investigate a series of similar amino acids with closely analogous unit cells (leucine, isoleucine, and allo-isoleucine, in racemic or pseudo-racemic mixtures). This allows us to consider trends in the vibrational spectra as a function of small changes in molecular arrangement and/or crystal geometry. In this way, we gain confidence that peak assignments are not based on serendipitous similarities between calculated and observed features.

A general intermolecular force field based on tight-binding quantum chemical calculations

Science.gov (United States)

Grimme, Stefan; Bannwarth, Christoph; Caldeweyher, Eike; Pisarek, Jana; Hansen, Andreas

2017-10-01

A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies. The molecular pair potential includes model density dependent Pauli repulsion, penetration, as well as point charge electrostatics, the newly developed D4 dispersion energy model, Drude oscillators for polarization, and a charge-transfer term. Only one element-specific and about 20 global empirical parameters are needed to cover systems with nuclear charges up to radon (Z = 86). The method is tested for standard small molecule interaction energy benchmark sets where it provides accurate intermolecular energies and equilibrium distances. Examples for structures with a few hundred atoms including charged systems demonstrate the versatility of the approach. The method is implemented in a stand-alone computer code which enables rigid-body, global minimum energy searches for molecular aggregation or alignment.

THz absorption spectrum of the CO2–H2O complex: Observation and assignment of intermolecular van der Waals vibrations

DEFF Research Database (Denmark)

Andersen, Jonas; Heimdal, J.; Wallin Mahler Andersen, Denise

2014-01-01

have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems’ flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm−1 from the class of intermolecular van der Waals vibrations is proposed...... and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm−1 for the dissociation energy D0...

Perturbative algebraic quantum field theory at finite temperature

Energy Technology Data Exchange (ETDEWEB)

Lindner, Falk

2013-08-15

We present the algebraic approach to perturbative quantum field theory for the real scalar field in Minkowski spacetime. In this work we put a special emphasis on the inherent state-independence of the framework and provide a detailed analysis of the state space. The dynamics of the interacting system is constructed in a novel way by virtue of the time-slice axiom in causal perturbation theory. This method sheds new light in the connection between quantum statistical dynamics and perturbative quantum field theory. In particular it allows the explicit construction of the KMS and vacuum state for the interacting, massive Klein-Gordon field which implies the absence of infrared divergences of the interacting theory at finite temperature, in particular for the interacting Wightman and time-ordered functions.

Perturbative algebraic quantum field theory at finite temperature

International Nuclear Information System (INIS)

Lindner, Falk

2013-08-01

We present the algebraic approach to perturbative quantum field theory for the real scalar field in Minkowski spacetime. In this work we put a special emphasis on the inherent state-independence of the framework and provide a detailed analysis of the state space. The dynamics of the interacting system is constructed in a novel way by virtue of the time-slice axiom in causal perturbation theory. This method sheds new light in the connection between quantum statistical dynamics and perturbative quantum field theory. In particular it allows the explicit construction of the KMS and vacuum state for the interacting, massive Klein-Gordon field which implies the absence of infrared divergences of the interacting theory at finite temperature, in particular for the interacting Wightman and time-ordered functions.

Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chains

International Nuclear Information System (INIS)

Poulsen, R.; Overgaard, J.; Schulman, A.; Stergaard, C.; Murillo, C.; Spackman, M.; Iversen, B.

2009-01-01

Depending on the number of interstitial solvent molecules, n, crystals of the linear chain compound Co3(dipyridylamide)4Cl2·nCH2Cl2 adopt either symmetrical or unsymmetrical metal chain structures. We explore here the possible reasons for such behavior using Hirshfeld surface analysis of intermolecular interactions as well as the charge density determined from 100(1) K X-ray diffraction data on the unsymmetrical complex Co3(dipyridylamide)4Cl2·2.11CH2Cl2, u-1, and crystal structures of u-1 determined from single crystal synchrotron X-ray diffraction data at 20, 150, and 300 K. The new crystal structures are compared with previous structural results on a crystal with slightly different solvent content. This change in solvent content only affects the bond distances to atom Co(3), which are also strongly affected by temperature changes due to a spin crossover transition. Large differences in intermolecular interactions are revealed by the Hirshfeld surface analysis between symmetrical (s-1) and unsymmetrical (u-1) crystal solvates, suggesting that the molecular isomerism is strongly influenced by crystal packing effects. Topological analysis of the static electron density of u-1 suggests that there is direct metal-metal bonding for both the shorter Co(1)-Co(2) and the longer Co(2)-Co(3) contact. The approximate description of the system as a (Co2)2+-dimer and an isolated Co2+-ion is reflected in the character of the metal-ligand interactions, which are more ionic for the isolated Co(3) atom, and the topological charges Co(1)+0.50, Co(2)+0.77, and Co(3)+1.36. The two termini of u-1 are found to be very different, both in terms of structural surroundings as well as topology. The central Co(2) atom is similar to a cobalt atom in a tetragonally distorted octahedral environment resulting in preferred occupancy in the t2g orbitals. The Co(1) atom has significant deformation in the xz and yz planes (z along the chain axis, x and y toward ligands) reflecting covalent

Testing intermolecular potential functions using transport property data

International Nuclear Information System (INIS)

Clifford, A.A.; Dickinson, E.; Gray, P.; Scott, A.C.

1975-01-01

The viscosity of hydrogen has been measured at eight temperatures from 273 to 1060K, using a capillary-flow viscometer. The results have been used to test the repulsive part of a recently formulated H 2 /H 2 intermolecular potential function, obtained from molecular-beam measurements. Agreement between the experimental and predicted values for viscosity is within 3.5%, which corresponds approximately to the combined quoted uncertainties in the two sets of data. However, if the value of the distance parameter of the potential is reduced by about 1.5%, the agreement obtained is within 0.75% over the whole temperature range. This modified potential function gives better agreement with the available higher temperature viscosities and second virial coefficients. (author)

Interplay between intramolecular and intermolecular structures of 1,1,2,2-tetrachloro-1,2-difluoroethane

Science.gov (United States)

Rovira-Esteva, M.; Murugan, N. A.; Pardo, L. C.; Busch, S.; Tamarit, J. Ll.; Pothoczki, Sz.; Cuello, G. J.; Bermejo, F. J.

2011-08-01

We report on the interplay between the short-range order of molecules in the liquid phase of 1,1,2,2-tetrachloro-1,2-difluoroethane and the possible molecular conformations, trans and gauche. Two complementary approaches have been used to get a comprehensive picture: analysis of neutron-diffraction data by a Bayesian fit algorithm and a molecular dynamics simulation. The results of both show that the population of trans and gauche conformers in the liquid state can only correspond to the gauche conformer being more stable than the trans conformer. Distinct conformer geometries induce distinct molecular short-range orders around them, suggesting that a deep intra- and intermolecular interaction coupling is energetically favoring one of the conformers by reducing the total molecular free energy.

Stationary axially symmetric perturbations of a rotating black hole. [Space-time perturbation, Newman-Penrose formalism

Energy Technology Data Exchange (ETDEWEB)

Demianski, M [California Inst. of Tech., Pasadena (USA)

1976-07-01

A stationary axially symmetric perturbation of a rotating black hole due to a distribution of test matter is investigated. The Newman-Penrose spin coefficient formalism is used to derive a general set of equations describing the perturbed space-time. In a linear approximation it is shown that the mass and angular momentum of a rotating black hole is not affected by the perturbation. The metric perturbations near the horizon are given. It is concluded that given a perturbing test fluid distribution, one can always find a corresponding metric perturbation such that the mass and angular momentum of the black hole are not changed. It was also noticed that when a tends to M, those perturbed spin coefficients and components of the Weyl tensor which determine the intrinsic properties of the incoming null cone near the horizon grow indefinitely.

On relevant boundary perturbations of unitary minimal models

International Nuclear Information System (INIS)

Recknagel, A.; Roggenkamp, D.; Schomerus, V.

2000-01-01

We consider unitary Virasoro minimal models on the disk with Cardy boundary conditions and discuss deformations by certain relevant boundary operators, analogous to tachyon condensation in string theory. Concentrating on the least relevant boundary field, we can perform a perturbative analysis of renormalization group fixed points. We find that the systems always flow towards stable fixed points which admit no further (non-trivial) relevant perturbations. The new conformal boundary conditions are in general given by superpositions of 'pure' Cardy boundary conditions

Intermolecular RNA Recombination Occurs at Different Frequencies in Alternate Forms of Brome Mosaic Virus RNA Replication Compartments

Directory of Open Access Journals (Sweden)

Hernan Garcia-Ruiz

2018-03-01

Full Text Available Positive-strand RNA viruses replicate their genomes in membrane-bound replication compartments. Brome mosaic virus (BMV replicates in vesicular invaginations of the endoplasmic reticulum membrane. BMV has served as a productive model system to study processes like virus-host interactions, RNA replication and recombination. Here we present multiple lines of evidence showing that the structure of the viral RNA replication compartments plays a fundamental role and that recruitment of parental RNAs to a common replication compartment is a limiting step in intermolecular RNA recombination. We show that a previously defined requirement for an RNA recruitment element on both parental RNAs is not to function as a preferred crossover site, but in order for individual RNAs to be recruited into the replication compartments. Moreover, modulating the form of the replication compartments from spherular vesicles (spherules to more expansive membrane layers increased intermolecular RNA recombination frequency by 200- to 1000-fold. We propose that intermolecular RNA recombination requires parental RNAs to be recruited into replication compartments as monomers, and that recruitment of multiple RNAs into a contiguous space is much more common for layers than for spherules. These results could explain differences in recombination frequencies between viruses that replicate in association with smaller spherules versus larger double-membrane vesicles and convoluted membranes.

Quasidynamic emergency analysis, identification and control of power system frequency perturbations

Energy Technology Data Exchange (ETDEWEB)

Jovanovic, S M [Nikola Tesla Institute, Belgrade (YU)

1990-07-01

There are several possible operating states of a power system. These are the normal operating state (both secure and insecure), the emergency state, the extreme emergency state and the restorative state. The system enters the emergency operating state if any of the operating constraints are violated. Emergency analysis attempts to compute in real time the violations of these constraints and the new (successive) disturbances which arise from the initial ones. The paper presents a quasidynamic approach to emergency state analysis, identification and control of power system frequency perturbations. A quasidynamic model is derived by simplifying the conventional long-term dynamics model of power systems in the time interval 0-5 s. The quasidynamic model is algebraic in nature, but the time variable t is incorporated into the model and is used to describe the part of the system dynamics that is of interest in the specified time interval. The paper proposes an on-line computer emergency control strategy based on the above quasidynamic model. Finally, a numerical example is given for the Yugoslav power system. (author).

Perturbative quantum chromodynamic analysis of deep inelastic scattering

International Nuclear Information System (INIS)

Herrod, R.T.

1982-01-01

This is an account of the field theoretic description of the deep inelastic scattering of leptons from nucleons. Starting from simple parton model description, using the assumption of an SU(3) colour confining field theory, for the quarks comprising hadronic matter, the well known prediction of Bjorken scaling is obtained. Field theoretic predictions for deviations from Bjorken scaling are formally introduced, with particular reference to quantum chromodynamics (QCD). This treatment is purely perturbative, although the renormalisation group is used to improve convergence. Scaling violations at both leading order, and next-to-leading order are discussed, and it is shown how these lead to predictions regarding the dependence of the moments of observable structure functions, on the square of the 4-momentum transferred (Q 2 ). Evolution equations for the moments of structure functions are then derived. The intuitive approach of Altarelli and Parisi (AP), which leads to predictions for the Q 2 dependence of the structure functions themselves, is introduced. The corresponding equations are derived to next-to-leading order. The results of an extensive analysis of current data are presented.. Both weak and electromagnetic structure functions are compared with the predictions of leading order, and higher order formulae. Methods for incorporating heavy quark flavours into the AP equations are discussed. (author)

Resonance energy transfer (RET)-Induced intermolecular pairing force: a tunable weak interaction and its application in SWNT separation.

Science.gov (United States)

Pan, Xiaoyong; Chen, Hui; Wang, Wei Zhi; Ng, Siu Choon; Chan-Park, Mary B

2011-07-21

This paper explores evidence of an optically mediated interaction that is active in the separation mechanism of certain selective agents through consideration of the contrasting selective behaviors of two conjugated polymers with distinct optical properties. The involvement of a RET-induced intermolecular pairing force is implied by the different illumination response behaviors. The magnitude of this interaction scales with the external stimulus parameter, the illumination irradiance (I), and thus is tunable. This suggests a facile technique to modify the selectivity of polymers toward specific SWNT species by altering the polymer structure to adjust the corresponding intermolecular interaction. This is the first experimental verification and application of a RET-induced intermolecular pairing force to SWNT separation. With this kind of interaction taken into account, reasonable interpretation of some conflicting data, especially PLE maps, can be easily made. The above conclusion can be applied to other substances as long as they are electrically neutral and there is photon-induced RET between them. The significant magnitude of this interaction makes direct manipulation of molecules/particles possible and is expected to have applications in molecular engineering. © 2011 American Chemical Society

(Non)perturbative gravity, nonlocality, and nice slices

International Nuclear Information System (INIS)

Giddings, Steven B.

2006-01-01

Perturbative dynamics of gravity is investigated for high-energy scattering and in black hole backgrounds. In the latter case, a straightforward perturbative analysis fails, in a close parallel to the failure of the former when the impact parameter reaches the Schwarzschild radius. This suggests a flaw in a semiclassical description of physics on spatial slices that intersect both outgoing Hawking radiation and matter that has carried information into a black hole; such slices are instrumental in a general argument for black hole information loss. This indicates a possible role for the proposal that nonperturbative gravitational physics is intrinsically nonlocal

INTERACTIONS: DESIGN, IMPLEMENTATION AND EVALUATION OF A COMPUTATIONAL TOOL FOR TEACHING INTERMOLECULAR FORCES IN HIGHER EDUCATION

Directory of Open Access Journals (Sweden)

Francisco Geraldo Barbosa

2015-12-01

Full Text Available Intermolecular forces are a useful concept that can explain the attraction between particulate matter as well as numerous phenomena in our lives such as viscosity, solubility, drug interactions, and dyeing of fibers. However, studies show that students have difficulty understanding this important concept, which has led us to develop a free educational software in English and Portuguese. The software can be used interactively by teachers and students, thus facilitating better understanding. Professors and students, both graduate and undergraduate, were questioned about the software quality and its intuitiveness of use, facility of navigation, and pedagogical application using a Likert scale. The results led to the conclusion that the developed computer application can be characterized as an auxiliary tool to assist teachers in their lectures and students in their learning process of intermolecular forces.

Toroidal rotation braking with n = 1 magnetic perturbation field on JET

DEFF Research Database (Denmark)

Sun, Y; Liang, Y; Koslowski, H R

2010-01-01

A strong toroidal rotation braking has been observed in plasmas with application of an n = 1 magnetic perturbation field on the JET tokamak. Calculation results from the momentum transport analysis show that the torque induced by the n = 1 perturbation field has a global profile. The maximal value...

Similarities between intra- and intermolecular hydrogen bonds in RNA kissing complexes found by means of cross-correlated relaxation

International Nuclear Information System (INIS)

Dittmer, Jens; Kim, Chul-Hyun; Bodenhausen, Geoffrey

2003-01-01

The bond lengths and dynamics of intra- and intermolecular hydrogen bonds in an RNA kissing complex have been characterized by determining the NMR relaxation rates of various double- and triple-quantum coherences that involve an imino proton and two neighboring nitrogen-15 nuclei belonging to opposite bases. New experiments allow one to determine the chemical shift anisotropy of the imino protons. The bond lengths derived from dipolar relaxation and the lack of modulations of the nitrogen chemical shifts indicate that the intermolecular hydrogen bonds which hold the kissing complex together are very similar to the intramolecular hydrogen bonds in the double-stranded stem of the RNA

Intermolecular proton transfer in anionic complexes of uracil with alcohols

International Nuclear Information System (INIS)

Haranczyk, Maciej; Rak, Janusz; Gutowski, Maciej S.; Radisic, Dunja; Stokes, Sarah T.; Bowen, Kit H.

2005-01-01

A series of eighteen alcohols (ROH) has been designed with an enthalpy of deprotonation (H DP ) in a range of 13.8-16.3 eV. The effects of excess electron attachment to the binary alcohol-uracil (ROH...U) complexes have been studied at the density functional level with a B3LYP exchange-correlation functional and at the second order Moeller-Plesset perturbation theory level. The photoelectron spectra of anionic complexes of uracil with three alcohols (ethanol, 2,2,3,3,3-pentafluoroethanol and 1,1,1,3,3,3-hexafluoro-2-propanol) have been measured with 2.54 eV photons. For ROHs with deprotonation enthalpies larger than 14.8 eV only the ROH...U - minimum exists on the potential energy surface of the anionic complex. For alcohols with deprotonation enthalpies in a range of 14.3-14.8 eV two minima might exist on the anionic potential energy surface, which correspond to the RO - ...HU . and ROH...U - structures. For ROHs with deprotonation enthalpies smaller than 14.3 eV, the excess electron attachment to the ROH...U complex always induces a barrier-free proton transfer from the hydroxyl group of ROH to the O8 atom of U, with the product being RO - ...HU . . A driving force for the intermolecular proton transfer is to stabilize the excess negative charge localized on a orbital of uracil. Therefore, these complexes with proton transferred to the anionic uracil are characterized by larger values of electron vertical detachment energy (VDE). The values of VDE for anionic complexes span a range from 1.0 to 2.3 eV and roughly correlate with the acidity of alcohols. However, there is a gap of ∼0.5 eV in the values of VDE, which separates the two families, ROH...U - and RO - ...HU . , of anionic complexes. The energy of stabilization for the anionic complexes spans a range from 0.6 to 1.7 eV and roughly correlates with the acidity of alcohols. The measured photoelectron spectra are in good agreement with the theoretical predictions

A chemical approach for site-specific identification of NMR signals from protein side-chain NH{sub 3}{sup +} groups forming intermolecular ion pairs in protein–nucleic acid complexes

Energy Technology Data Exchange (ETDEWEB)

Anderson, Kurtis M. [University of Texas Health Science Center at Houston, Department of NanoMedicine and Biomedical Engineering and Institute of Molecular Medicine (United States); Nguyen, Dan; Esadze, Alexandre; Zandrashvili, Levani [University of Texas Medical Branch, Department of Biochemistry and Molecular Biology, Sealy Center for Structural Biology and Molecular Biophysics (United States); Gorenstein, David G. [University of Texas Health Science Center at Houston, Department of NanoMedicine and Biomedical Engineering and Institute of Molecular Medicine (United States); Iwahara, Junji, E-mail: juiwahar@utmb.edu, E-mail: j.iwahara@utmb.edu [University of Texas Medical Branch, Department of Biochemistry and Molecular Biology, Sealy Center for Structural Biology and Molecular Biophysics (United States)

2015-05-15

Protein–nucleic acid interactions involve intermolecular ion pairs of protein side-chain and DNA or RNA phosphate groups. Using three protein–DNA complexes, we demonstrate that site-specific oxygen-to-sulfur substitution in phosphate groups allows for identification of NMR signals from the protein side-chain NH{sub 3}{sup +} groups forming the intermolecular ion pairs. A characteristic change in their {sup 1}H and {sup 15}N resonances upon this modification (i.e., substitution of phosphate to phosphorodithioate) can represent a signature of an intermolecular ion pair. Hydrogen-bond scalar coupling between protein side-chain {sup 15}N and DNA phosphorodithiaote {sup 31}P nuclei provides direct confirmation of the intermolecular ion pair. The same approach is likely applicable to protein–RNA complexes as well.

A Theory of the Perturbed Consumer with General Budgets

DEFF Research Database (Denmark)

McFadden, Daniel L; Fosgerau, Mogens

We consider demand systems for utility-maximizing consumers facing general budget constraints whose utilities are perturbed by additive linear shifts in marginal utilities. Budgets are required to be compact but are not required to be convex. We define demand generating functions (DGF) whose...... subgradients with respect to these perturbations are convex hulls of the utility-maximizing demands. We give necessary as well as sufficient conditions for DGF to be consistent with utility maximization, and establish under quite general conditions that utility-maximizing demands are almost everywhere single......-valued and smooth in their arguments. We also give sufficient conditions for integrability of perturbed demand. Our analysis provides a foundation for applications of consumer theory to problems with nonlinear budget constraints....

Perturbative and constructive renormalization

International Nuclear Information System (INIS)

Veiga, P.A. Faria da

2000-01-01

These notes are a survey of the material treated in a series of lectures delivered at the X Summer School Jorge Andre Swieca. They are concerned with renormalization in Quantum Field Theories. At the level of perturbation series, we review classical results as Feynman graphs, ultraviolet and infrared divergences of Feynman integrals. Weinberg's theorem and Hepp's theorem, the renormalization group and the Callan-Symanzik equation, the large order behavior and the divergence of most perturbation series. Out of the perturbative regime, as an example of a constructive method, we review Borel summability and point out how it is possible to circumvent the perturbation diseases. These lectures are a preparation for the joint course given by professor V. Rivasseau at the same school, where more sophisticated non-perturbative analytical methods based on rigorous renormalization group techniques are presented, aiming at furthering our understanding about the subject and bringing field theoretical models to a satisfactory mathematical level. (author)

Perturbation and Stability Analysis of the Multi-Anticipative Intelligent Driver Model

Science.gov (United States)

Chen, Xi-Qun; Xie, Wei-Jun; Shi, Jing; Shi, Qi-Xin

This paper discusses three kinds of IDM car-following models that consider both the multi-anticipative behaviors and the reaction delays of drivers. Here, the multi-anticipation comes from two ways: (1) the driver is capable of evaluating the dynamics of several preceding vehicles, and (2) the autonomous vehicles can obtain the velocity and distance information of several preceding vehicles via inter-vehicle communications. In this paper, we study the stability of homogeneous traffic flow. The linear stability analysis indicates that the stable region will generally be enlarged by the multi-anticipative behaviors and reduced by the reaction delays. The temporal amplification and the spatial divergence of velocities for local perturbation are also studied, where the results further prove this conclusion. Simulation results also show that the multi-anticipative behaviors near the bottleneck will lead to a quicker backwards propagation of oscillations.

Singular Perturbation Analysis and Gene Regulatory Networks with Delay

Science.gov (United States)

Shlykova, Irina; Ponosov, Arcady

2009-09-01

There are different ways of how to model gene regulatory networks. Differential equations allow for a detailed description of the network's dynamics and provide an explicit model of the gene concentration changes over time. Production and relative degradation rate functions used in such models depend on the vector of steeply sloped threshold functions which characterize the activity of genes. The most popular example of the threshold functions comes from the Boolean network approach, where the threshold functions are given by step functions. The system of differential equations becomes then piecewise linear. The dynamics of this system can be described very easily between the thresholds, but not in the switching domains. For instance this approach fails to analyze stationary points of the system and to define continuous solutions in the switching domains. These problems were studied in [2], [3], but the proposed model did not take into account a time delay in cellular systems. However, analysis of real gene expression data shows a considerable number of time-delayed interactions suggesting that time delay is essential in gene regulation. Therefore, delays may have a great effect on the dynamics of the system presenting one of the critical factors that should be considered in reconstruction of gene regulatory networks. The goal of this work is to apply the singular perturbation analysis to certain systems with delay and to obtain an analog of Tikhonov's theorem, which provides sufficient conditions for constracting the limit system in the delay case.

Perturbation-induced emergence of Poisson-like behavior in non-Poisson systems

International Nuclear Information System (INIS)

Akin, Osman C; Grigolini, Paolo; Paradisi, Paolo

2009-01-01

The response of a system with ON–OFF intermittency to an external harmonic perturbation is discussed. ON–OFF intermittency is described by means of a sequence of random events, i.e., the transitions from the ON to the OFF state and vice versa. The unperturbed waiting times (WTs) between two events are assumed to satisfy a renewal condition, i.e., the WTs are statistically independent random variables. The response of a renewal model with non-Poisson ON–OFF intermittency, associated with non-exponential WT distribution, is analyzed by looking at the changes induced in the WT statistical distribution by the harmonic perturbation. The scaling properties are also studied by means of diffusion entropy analysis. It is found that, in the range of fast and relatively strong perturbation, the non-Poisson system displays a Poisson-like behavior in both WT distribution and scaling. In particular, the histogram of perturbed WTs becomes a sequence of equally spaced peaks, with intensity decaying exponentially in time. Further, the diffusion entropy detects an ordinary scaling (related to normal diffusion) instead of the expected unperturbed anomalous scaling related to the inverse power-law decay. Thus, an analysis based on the WT histogram and/or on scaling methods has to be considered with some care when dealing with perturbed intermittent systems

New Methods in Non-Perturbative QCD

Energy Technology Data Exchange (ETDEWEB)

Unsal, Mithat [North Carolina State Univ., Raleigh, NC (United States)

2017-01-31

In this work, we investigate the properties of quantum chromodynamics (QCD), by using newly developing mathematics and physics formalisms. Almost all of the mass in the visible universe emerges from a quantum chromodynamics (QCD), which has a completely negligible microscopic mass content. An intimately related issue in QCD is the quark confinement problem. Answers to non-perturbative questions in QCD remained largely elusive despite much effort over the years. It is also believed that the usual perturbation theory is inadequate to address these kinds of problems. Perturbation theory gives a divergent asymptotic series (even when the theory is properly renormalized), and there are non-perturbative phenomena which never appear at any order in perturbation theory. Recently, a fascinating bridge between perturbation theory and non-perturbative effects has been found: a formalism called resurgence theory in mathematics tells us that perturbative data and non-perturbative data are intimately related. Translating this to the language of quantum field theory, it turns out that non-perturbative information is present in a coded form in perturbation theory and it can be decoded. We take advantage of this feature, which is particularly useful to understand some unresolved mysteries of QCD from first principles. In particular, we use: a) Circle compactifications which provide a semi-classical window to study confinement and mass gap problems, and calculable prototypes of the deconfinement phase transition; b) Resurgence theory and transseries which provide a unified framework for perturbative and non-perturbative expansion; c) Analytic continuation of path integrals and Lefschetz thimbles which may be useful to address sign problem in QCD at finite density.

CIRCUMSTELLAR DEBRIS DISKS: DIAGNOSING THE UNSEEN PERTURBER

Energy Technology Data Exchange (ETDEWEB)

Nesvold, Erika R. [Department of Terrestrial Magnetism, Carnegie Institution for Science, 5241 Broad Branch Rd., Washington, DC 20015 (United States); Naoz, Smadar; Vican, Laura [Department of Physics and Astronomy, UCLA, 475 Portola Plaza, Los Angeles, CA 90095 (United States); Farr, Will M. [School of Physics and Astronomy, University of Birmingham, Birmingham, B15 2TT (United Kingdom)

2016-07-20

The first indication of the presence of a circumstellar debris disk is usually the detection of excess infrared emission from the population of small dust grains orbiting the star. This dust is short-lived, requiring continual replenishment, and indicating that the disk must be excited by an unseen perturber. Previous theoretical studies have demonstrated that an eccentric planet orbiting interior to the disk will stir the larger bodies in the belt and produce dust via interparticle collisions. However, motivated by recent observations, we explore another possible mechanism for heating a debris disk: a stellar-mass perturber orbiting exterior to and inclined to the disk and exciting the disk particles’ eccentricities and inclinations via the Kozai–Lidov mechanism. We explore the consequences of an exterior perturber on the evolution of a debris disk using secular analysis and collisional N -body simulations. We demonstrate that a Kozai–Lidov excited disk can generate a dust disk via collisions and we compare the results of the Kozai–Lidov excited disk with a simulated disk perturbed by an interior eccentric planet. Finally, we propose two observational tests of a dust disk that can distinguish whether the dust was produced by an exterior brown dwarf or stellar companion or an interior eccentric planet.

Cosmological perturbation theory and quantum gravity

Energy Technology Data Exchange (ETDEWEB)

Brunetti, Romeo [Dipartimento di Matematica, Università di Trento,Via Sommarive 14, 38123 Povo TN (Italy); Fredenhagen, Klaus [II Institute für Theoretische Physik, Universität Hamburg,Luruper Chaussee 149, 22761 Hamburg (Germany); Hack, Thomas-Paul [Institute für Theoretische Physik, Universität Leipzig,Brüderstr. 16, 04103 Leipzig (Germany); Pinamonti, Nicola [Dipartimento di Matematica, Università di Genova,Via Dodecaneso 35, 16146 Genova (Italy); INFN, Sezione di Genova,Via Dodecaneso 33, 16146 Genova (Italy); Rejzner, Katarzyna [Department of Mathematics, University of York,Heslington, York YO10 5DD (United Kingdom)

2016-08-04

It is shown how cosmological perturbation theory arises from a fully quantized perturbative theory of quantum gravity. Central for the derivation is a non-perturbative concept of gauge-invariant local observables by means of which perturbative invariant expressions of arbitrary order are generated. In particular, in the linearised theory, first order gauge-invariant observables familiar from cosmological perturbation theory are recovered. Explicit expressions of second order quantities are presented as well.

Time-Frequency Analysis of Boundary-Layer Instabilites Generated by Freestream Laser Perturbations

Science.gov (United States)

Chou, Amanda; Schneider, Steven P.

2015-01-01

A controlled disturbance is generated in the freestream of the Boeing/AFOSR Mach-6 Quiet Tunnel (BAM6QT) by focusing a high-powered Nd:YAG laser to create a laser-induced breakdown plasma. The plasma then cools, creating a freestream thermal disturbance that can be used to study receptivity. The freestream disturbance convects down-stream in the Mach-6 wind tunnel to interact with a flared cone model. The adverse pressure gradient created by the flare of the model is capable of generating second-mode instability waves that grow large and become nonlinear before experiencing natural transition in quiet flow. The freestream laser perturbation generates a wave packet in the boundary layer at the same frequency as the natural second mode, complicating time-independent analyses of the effect of the laser perturbation. The data show that the laser perturbation creates an instability wave packet that is larger than the natural waves on the sharp flared cone. The wave packet is still difficult to distinguish from the natural instabilities on the blunt flared cone.

Generalized perturbation theory (GPT) methods. A heuristic approach

International Nuclear Information System (INIS)

Gandini, A.

1987-01-01

Wigner first proposed a perturbation theory as early as 1945 to study fundamental quantities such as the reactivity worths of different materials. The first formulation, CPT, for conventional perturbation theory is based on universal quantum mechanics concepts. Since that early conception, significant contributions have been made to CPT, in particular, Soodak, who rendered a heuristic interpretation of the adjoint function, (referred to as the GPT method for generalized perturbation theory). The author illustrates the GPT methodology in a variety of linear and nonlinear domains encountered in nuclear reactor analysis. The author begins with the familiar linear neutron field and then generalizes the methodology to other linear and nonlinear fields, using heuristic arguments. The author believes that the inherent simplicity and elegance of the heuristic derivation, although intended here for reactor physics problems might be usefully adopted in collateral fields and includes such examples

Structural-change localization and monitoring through a perturbation-based inverse problem.

Science.gov (United States)

Roux, Philippe; Guéguen, Philippe; Baillet, Laurent; Hamze, Alaa

2014-11-01

Structural-change detection and characterization, or structural-health monitoring, is generally based on modal analysis, for detection, localization, and quantification of changes in structure. Classical methods combine both variations in frequencies and mode shapes, which require accurate and spatially distributed measurements. In this study, the detection and localization of a local perturbation are assessed by analysis of frequency changes (in the fundamental mode and overtones) that are combined with a perturbation-based linear inverse method and a deconvolution process. This perturbation method is applied first to a bending beam with the change considered as a local perturbation of the Young's modulus, using a one-dimensional finite-element model for modal analysis. Localization is successful, even for extended and multiple changes. In a second step, the method is numerically tested under ambient-noise vibration from the beam support with local changes that are shifted step by step along the beam. The frequency values are revealed using the random decrement technique that is applied to the time-evolving vibrations recorded by one sensor at the free extremity of the beam. Finally, the inversion method is experimentally demonstrated at the laboratory scale with data recorded at the free end of a Plexiglas beam attached to a metallic support.

Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

KAUST Repository

Sutton, Christopher; Risko, Chad; Bredas, Jean-Luc

2015-01-01

Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π

Perturbations i have Known and Loved

Science.gov (United States)

Field, Robert W.

2011-06-01

A spectroscopic perturbation is a disruption of a ^1Σ-^1Σ-like regular pattern that can embody level-shifts, extra lines, and intensity anomalies. Once upon a time, when a band was labeled ``perturbed,'' it was considered worthless because it could at best yield molecular constants unsuited for archival tables. Nevertheless, a few brave spectroscopists, notably Albin Lagerqvist and Richard Barrow, collected perturbations because they knew that the pattern of multiple perturbations formed an intricate puzzle that would eventually reveal the presence and electronic symmetry of otherwise unobservable electronic states. There are many kinds of patterns of broken patterns. In my PhD thesis I showed how to determine absolute vibrational assignments for the perturber from patterns among the observed values of perturbation matrix elements. When a ^3Π state is perturbed, its six (Ω, parity) components capture a pattern of level shifts and intensity anomalies that reveals more about the nature of the perturber than a simple perturbation of the single component of a ^1Σ state. In perturbation-facilitated OODR, a perturbed singlet level acts as a spectroscopic doorway through which the entire triplet manifold may be systematically explored. For polyatomic molecule vibrations, a vibrational polyad (a group of mutually perturbing vibrational levels, among which the perturbation matrix elements are expected to follow harmonic oscillator scaling rules) can contain more components than a ^3Π state and intrapolyad patterns can be exquisitely sensitive not merely to the nature of an interloper within the polyad but also to the eigenvector character of the vibronic state from which the polyad is viewed. Variation of scaled polyad interaction parameters from one polyad to the next, a pattern of patterns, can signal proximity to an isomerization barrier. Everything in Rydberg-land seems to scale as N⋆-3, yet a trespassing valence state causes all scaling and propensity rules go

A statistical analysis of RNA folding algorithms through thermodynamic parameter perturbation.

Science.gov (United States)

Layton, D M; Bundschuh, R

2005-01-01

Computational RNA secondary structure prediction is rather well established. However, such prediction algorithms always depend on a large number of experimentally measured parameters. Here, we study how sensitive structure prediction algorithms are to changes in these parameters. We found already that for changes corresponding to the actual experimental error to which these parameters have been determined, 30% of the structure are falsely predicted whereas the ground state structure is preserved under parameter perturbation in only 5% of all the cases. We establish that base-pairing probabilities calculated in a thermal ensemble are viable although not a perfect measure for the reliability of the prediction of individual structure elements. Here, a new measure of stability using parameter perturbation is proposed, and its limitations are discussed.

Rubrene: The interplay between intramolecular and intermolecular interactions determines the planarization of its tetracene core in the solid state

KAUST Repository

Sutton, Christopher

2015-06-15

Rubrene is one of the most studied molecular semiconductors; its chemical structure consists of a tetracene backbone with four phenyl rings appended to the two central fused rings. Derivatization of these phenyl rings can lead to two very different solid-state molecular conformations and packings: One in which the tetracene core is planar and there exists substantive overlap among neighboring π-conjugated backbones; and another where the tetracene core is twisted and the overlap of neighboring π-conjugated backbones is completely disrupted. State-of-the-art electronic-structure calculations show for all isolated rubrene derivatives that the twisted conformation is more favorable (by -1.7 to -4.1 kcal mol-1), which is a consequence of energetically unfavorable exchange-repulsion interactions among the phenyl side groups. Calculations based on available crystallographic structures reveal that planar conformations of the tetracene core in the solid state result from intermolecular interactions that can be tuned through well-chosen functionalization of the phenyl side groups, and lead to improved intermolecular electronic couplings. Understanding the interplay of these intramolecular and intermolecular interactions provides insight into how to chemically modify rubrene and similar molecular semiconductors to improve the intrinsic materials electronic properties.

Perturbative analysis for Kaplan's lattice chiral fermions

International Nuclear Information System (INIS)

Aoki, S.; Hirose, H.

1994-01-01

Perturbation theory for lattice fermions with domain wall mass terms is developed and is applied to investigate the chiral Schwinger model formulated on the lattice by Kaplan's method. We calculate the effective action for gauge fields to one loop, and find that it contains a longitudinal component even for anomaly-free cases. From the effective action we obtain gauge anomalies and Chern-Simons currents without ambiguity. We also show that the current corresponding to the fermion number has a nonzero divergence and it flows off the wall into the extra dimension. Similar results are obtained for a proposal by Shamir, who used a constant mass term with free boundaries instead of domain walls

Dark energy and dark matter perturbations in singular universes

International Nuclear Information System (INIS)

Denkiewicz, Tomasz

2015-01-01

We discuss the evolution of density perturbations of dark matter and dark energy in cosmological models which admit future singularities in a finite time. Up to now geometrical tests of the evolution of the universe do not differentiate between singular universes and ΛCDM scenario. We solve perturbation equations using the gauge invariant formalism. The analysis shows that the detailed reconstruction of the evolution of perturbations within singular cosmologies, in the dark sector, can exhibit important differences between the singular universes models and the ΛCDM cosmology. This is encouraging for further examination and gives hope for discriminating between those models with future galaxy weak lensing experiments like the Dark Energy Survey (DES) and Euclid or CMB observations like PRISM and CoRE

Suppression of period-doubling and nonlinear parametric effects in periodically perturbed systems

International Nuclear Information System (INIS)

Bryant, P.; Wiesenfeld, K.

1986-01-01

We consider the effect on a generic period-doubling bifurcation of a periodic perturbation, whose frequency ω 1 is near the period-doubled frequency ω 0 /2. The perturbation is shown to always suppress the bifurcation, shifting the bifurcation point and stabilizing the behavior at the original bifurcation point. We derive an equation characterizing the response of the system to the perturbation, analysis of which reveals many interesting features of the perturbed bifurcation, including (1) the scaling law relating the shift of the bifurcation point and the amplitude of the perturbation, (2) the characteristics of the system's response as a function of bifurcation parameter, (3) parametric amplification of the perturbation signal including nonlinear effects such as gain saturation and a discontinuity in the response at a critical perturbation amplitude, (4) the effect of the detuning (ω 1 -ω 0 /2) on the bifurcation, and (5) the emergence of a closely spaced set of peaks in the response spectrum. An important application is the use of period-doubling systems as small-signal amplifiers, e.g., the superconducting Josephson parametric amplifier

Intermolecular interactions between σ- and π-holes of bromopentafluorobenzene and pyridine: computational and experimental investigations.

Science.gov (United States)

Yang, Fang-Ling; Yang, Xing; Wu, Rui-Zhi; Yan, Chao-Xian; Yang, Fan; Ye, Weichun; Zhang, Liang-Wei; Zhou, Pan-Pan

2018-04-25

The characters of σ- and π-holes of bromopentafluorobenzene (C6F5Br) enable it to interact with an electron-rich atom or group like pyridine which possesses an electron lone-pair N atom and a π ring. Theoretical studies of intermolecular interactions between C6F5Br and C5H5N have been carried out at the M06-2X/aug-cc-pVDZ level without and with the counterpoise method, together with single point calculations at M06-2X/TZVP, wB97-XD/aug-cc-pVDZ and CCSD(T)/aug-cc-pVDZ levels. The σ- and π-holes of C6F5Br exhibiting positive electrostatic potentials make these sites favorably interact with the N atom and the π ring of C5H5N with negative electrostatic potentials, leading to five different dimers connected by a σ-holen bond, a σ-holeπ bond or a π-holeπ bond. Their geometrical structures, characteristics, nature and spectroscopy behaviors were systematically investigated. EDA analyses reveal that the driving forces in these dimers are different. NCI, QTAIM and NBO analyses confirm the existence of intermolecular interactions formed via σ- and π-holes of C6F5Br and the N atom and the π ring of C5H5N. The experimental IR and Raman spectra gave us important information about the formation of molecular complexes between C6F5Br and C5H5N. We expect that the results could provide valuable insights into the investigation of intermolecular interactions involving σ- and π-holes.

Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study.

Science.gov (United States)

Yourdkhani, Sirous; Korona, Tatiana; Hadipour, Nasser L

2015-12-15

Intermolecular ternary complexes composed of: (1) the centrally placed trifluoroacetonitrile or its higher analogs with central carbon exchanged by silicon or germanium (M = C, Si, Ge), (2) the benzonitrile molecule or its para derivatives on one side, and (3) the boron trifluoride of trichloride molecule (X = F, Cl) on the opposite side as well as the corresponding intermolecular tetrel- and triel-bonded binary complexes, were investigated by symmetry-adapted perturbation theory (SAPT) and the supermolecular Møller-Plesset method (MP2) at the complete basis set limit for optimized geometries. A character of interactions was studied by quantum theory of atoms-in-molecules (QTAIM). A comparison of interaction energies and QTAIM bond descriptors for dimers and trimers reveals that tetrel and triel bonds increase in their strength if present together in the trimer. For the triel-bonded complex, this growth leads to a change of the bond character from closed-shell to partly covalent for Si or Ge tetrel atoms, so the resulting bonding scheme corresponds to a preliminary stage of the SN2 reaction. Limitations of the Lewis theory of acids and bases were shown by its failure in predicting the stability order of the triel complexes. The necessity of including interaction energy terms beyond the electrostatic component for an elucidation of the nature of σ- and π-holes was presented by a SAPT energy decomposition and by a study of differences in monomer electrostatic potentials obtained either from isolated monomer densities, or from densities resulting from a perturbation with the effective field of another monomer. © 2015 Wiley Periodicals, Inc.

Confined quantum electrodynamics in 1+1 dimensions : a perturbative analysis

NARCIS (Netherlands)

Aerts, A.T.M.; Hansson, T.H.

1985-01-01

The spectrum of confined QED in 1+1 dimensions is analysed using perturbation theory. The mass spectra of systems made up of massless fermions are calculated toO(e 2) and compared to the mass spectra obtained using nonperturbative methods. Systems containing heavy fermions are also studied and an

Optimal random perturbations for stochastic approximation using a simultaneous perturbation gradient approximation

DEFF Research Database (Denmark)

Sadegh, Payman; Spall, J. C.

1998-01-01

simultaneous perturbation approximation to the gradient based on loss function measurements. SPSA is based on picking a simultaneous perturbation (random) vector in a Monte Carlo fashion as part of generating the approximation to the gradient. This paper derives the optimal distribution for the Monte Carlo...

Causal functional contributions and interactions in the attention network of the brain: an objective multi-perturbation analysis.

Science.gov (United States)

Zavaglia, Melissa; Hilgetag, Claus C

2016-06-01

Spatial attention is a prime example for the distributed network functions of the brain. Lesion studies in animal models have been used to investigate intact attentional mechanisms as well as perspectives for rehabilitation in the injured brain. Here, we systematically analyzed behavioral data from cooling deactivation and permanent lesion experiments in the cat, where unilateral deactivation of the posterior parietal cortex (in the vicinity of the posterior middle suprasylvian cortex, pMS) or the superior colliculus (SC) cause a severe neglect in the contralateral hemifield. Counterintuitively, additional deactivation of structures in the opposite hemisphere reverses the deficit. Using such lesion data, we employed a game-theoretical approach, multi-perturbation Shapley value analysis (MSA), for inferring functional contributions and network interactions of bilateral pMS and SC from behavioral performance in visual attention studies. The approach provides an objective theoretical strategy for lesion inferences and allows a unique quantitative characterization of regional functional contributions and interactions on the basis of multi-perturbations. The quantitative analysis demonstrated that right posterior parietal cortex and superior colliculus made the strongest positive contributions to left-field orienting, while left brain regions had negative contributions, implying that their perturbation may reverse the effects of contralateral lesions or improve normal function. An analysis of functional modulations and interactions among the regions revealed redundant interactions (implying functional overlap) between regions within each hemisphere, and synergistic interactions between bilateral regions. To assess the reliability of the MSA method in the face of variable and incomplete input data, we performed a sensitivity analysis, investigating how much the contribution values of the four regions depended on the performance of specific configurations and on the

Disformal transformation of cosmological perturbations

Directory of Open Access Journals (Sweden)

Masato Minamitsuji

2014-10-01

Full Text Available We investigate the gauge-invariant cosmological perturbations in the gravity and matter frames in the general scalar–tensor theory where two frames are related by the disformal transformation. The gravity and matter frames are the extensions of the Einstein and Jordan frames in the scalar–tensor theory where two frames are related by the conformal transformation, respectively. First, it is shown that the curvature perturbation in the comoving gauge to the scalar field is disformally invariant as well as conformally invariant, which gives the predictions from the cosmological model where the scalar field is responsible both for inflation and cosmological perturbations. Second, in case that the disformally coupled matter sector also contributes to curvature perturbations, we derive the evolution equations of the curvature perturbation in the uniform matter energy density gauge from the energy (nonconservation in the matter sector, which are independent of the choice of the gravity sector. While in the matter frame the curvature perturbation in the uniform matter energy density gauge is conserved on superhorizon scales for the vanishing nonadiabatic pressure, in the gravity frame it is not conserved even if the nonadiabatic pressure vanishes. The formula relating two frames gives the amplitude of the curvature perturbation in the matter frame, once it is evaluated in the gravity frame.

Disformal transformation of cosmological perturbations

International Nuclear Information System (INIS)

Minamitsuji, Masato

2014-01-01

We investigate the gauge-invariant cosmological perturbations in the gravity and matter frames in the general scalar–tensor theory where two frames are related by the disformal transformation. The gravity and matter frames are the extensions of the Einstein and Jordan frames in the scalar–tensor theory where two frames are related by the conformal transformation, respectively. First, it is shown that the curvature perturbation in the comoving gauge to the scalar field is disformally invariant as well as conformally invariant, which gives the predictions from the cosmological model where the scalar field is responsible both for inflation and cosmological perturbations. Second, in case that the disformally coupled matter sector also contributes to curvature perturbations, we derive the evolution equations of the curvature perturbation in the uniform matter energy density gauge from the energy (non)conservation in the matter sector, which are independent of the choice of the gravity sector. While in the matter frame the curvature perturbation in the uniform matter energy density gauge is conserved on superhorizon scales for the vanishing nonadiabatic pressure, in the gravity frame it is not conserved even if the nonadiabatic pressure vanishes. The formula relating two frames gives the amplitude of the curvature perturbation in the matter frame, once it is evaluated in the gravity frame

Perturbative methods for sensitivity calculation in safety problems of nuclear reactors: state-of-the-art

International Nuclear Information System (INIS)

Lima, Fernando R.A.; Lira, Carlos A.B.O.; Gandini, Augusto

1995-01-01

During the last two decades perturbative methods became an efficient tool to perform sensitivity analysis in nuclear reactor safety problems. In this paper, a comparative study taking into account perturbation formalisms (Diferential and Matricial Mthods and generalized Perturbation Theory - GPT) is considered. Then a few number of applications are described to analyze the sensitivity of some functions relavant to thermal hydraulics designs or safety analysis of nuclear reactor cores and steam generators. The behaviours of the nuclear reactor cores and steam generators are simulated, respectively, by the COBRA-IV-I and GEVAP codes. Results of sensitivity calculations have shown a good agreement when compared to those obtained directly by using the mentioned codes. So, a significative computational time safe can be obtained with perturbative methods performing sensitivity analysis in nuclear power plants. (author). 25 refs., 5 tabs

Coiodação de alquenos com nucleófilos oxigenados: reações intermoleculares

Directory of Open Access Journals (Sweden)

Sanseverino Antonio Manzolillo

2001-01-01

Full Text Available A review on the electrophilic addition of iodine to alkenes in the presence of oxygen containing nucleophiles (cohalogenation reaction is presented. The intermolecular reactions are discussed with emphasis in methods of reaction and synthetic applications of the resulting vicinal iodo-functionalized products (iodohydrins, beta-iodoethers and beta-iodocarboxylates.

Dynamically constrained ensemble perturbations – application to tides on the West Florida Shelf

Directory of Open Access Journals (Sweden)

F. Lenartz

2009-07-01

Full Text Available A method is presented to create an ensemble of perturbations that satisfies linear dynamical constraints. A cost function is formulated defining the probability of each perturbation. It is shown that the perturbations created with this approach take the land-sea mask into account in a similar way as variational analysis techniques. The impact of the land-sea mask is illustrated with an idealized configuration of a barrier island. Perturbations with a spatially variable correlation length can be also created by this approach. The method is applied to a realistic configuration of the West Florida Shelf to create perturbations of the M2 tidal parameters for elevation and depth-averaged currents. The perturbations are weakly constrained to satisfy the linear shallow-water equations. Despite that the constraint is derived from an idealized assumption, it is shown that this approach is applicable to a non-linear and baroclinic model. The amplitude of spurious transient motions created by constrained perturbations of initial and boundary conditions is significantly lower compared to perturbing the variables independently or to using only the momentum equation to compute the velocity perturbations from the elevation.

Three-dimensional instability analysis of boundary layers perturbed by streamwise vortices

Science.gov (United States)

Martín, Juan A.; Paredes, Pedro

2017-12-01

A parametric study is presented for the incompressible, zero-pressure-gradient flat-plate boundary layer perturbed by streamwise vortices. The vortices are placed near the leading edge and model the vortices induced by miniature vortex generators (MVGs), which consist in a spanwise-periodic array of small winglet pairs. The introduction of MVGs has been experimentally proved to be a successful passive flow control strategy for delaying laminar-turbulent transition caused by Tollmien-Schlichting (TS) waves. The counter-rotating vortex pairs induce non-modal, transient growth that leads to a streaky boundary layer flow. The initial intensity of the vortices and their wall-normal distances to the plate wall are varied with the aim of finding the most effective location for streak generation and the effect on the instability characteristics of the perturbed flow. The study includes the solution of the three-dimensional, stationary, streaky boundary layer flows by using the boundary region equations, and the three-dimensional instability analysis of the resulting basic flows by using the plane-marching parabolized stability equations. Depending on the initial circulation and positioning of the vortices, planar TS waves are stabilized by the presence of the streaks, resulting in a reduction in the region of instability and shrink of the neutral stability curve. For a fixed maximum streak amplitude below the threshold for secondary instability (SI), the most effective wall-normal distance for the formation of the streaks is found to also offer the most stabilization of TS waves. By setting a maximum streak amplitude above the threshold for SI, sinuous shear layer modes become unstable, as well as another instability mode that is amplified in a narrow region near the vortex inlet position.

Preheating curvaton perturbations

International Nuclear Information System (INIS)

Bastero-Gil, M.; Di Clemente, V.; King, S.F.

2005-01-01

We discuss the potentially important role played by preheating in certain variants of the curvaton mechanism in which isocurvature perturbations of a D-flat (and F-flat) direction become converted to curvature perturbations during reheating. We discover that parametric resonance of the isocurvature components amplifies the superhorizon fluctuations by a significant amount. As an example of these effects we develop a particle physics motivated model which involves hybrid inflation with the waterfall field N being responsible for generating the μ term, the right-handed neutrino mass scale, and the Peccei-Quinn symmetry breaking scale. The role of the curvaton field can be played either by usual Higgs field, or the lightest right-handed sneutrino. Our new results show that it is possible to achieve the correct curvature perturbations for initial values of the curvaton fields of order the weak scale. In this model we show that the prediction for the spectral index of the final curvature perturbation only depends on the mass of the curvaton during inflation, where consistency with current observational data requires the ratio of this mass to the Hubble constant to be 0.3

Methods and applications of analytical perturbation theory

International Nuclear Information System (INIS)

Kirchgraber, U.; Stiefel, E.

1978-01-01

This monograph on perturbation theory is based on various courses and lectures held by the authors at the ETH, Zurich and at the University of Texas, Austin. Its principal intention is to inform application-minded mathematicians, physicists and engineers about recent developments in this field. The reader is not assumed to have mathematical knowledge beyond what is presented in standard courses on analysis and linear algebra. Chapter I treats the transformations of systems of differential equations and the integration of perturbed systems in a formal way. These tools are applied in Chapter II to celestial mechanics and to the theory of tops and gyroscopic motion. Chapter III is devoted to the discussion of Hamiltonian systems of differential equations and exposes the algebraic aspects of perturbation theory showing also the necessary modifications of the theory in case of singularities. The last chapter gives the mathematical justification for the methods developed in the previous chapters and investigates important questions such as error estimations for the solutions and asymptotic stability. Each chapter ends with useful comments and an extensive reference to the original literature. (HJ) [de

Nonlinearly perturbed semi-Markov processes

CERN Document Server

Silvestrov, Dmitrii

2017-01-01

The book presents new methods of asymptotic analysis for nonlinearly perturbed semi-Markov processes with a finite phase space. These methods are based on special time-space screening procedures for sequential phase space reduction of semi-Markov processes combined with the systematical use of operational calculus for Laurent asymptotic expansions. Effective recurrent algorithms are composed for getting asymptotic expansions, without and with explicit upper bounds for remainders, for power moments of hitting times, stationary and conditional quasi-stationary distributions for nonlinearly perturbed semi-Markov processes. These results are illustrated by asymptotic expansions for birth-death-type semi-Markov processes, which play an important role in various applications. The book will be a useful contribution to the continuing intensive studies in the area. It is an essential reference for theoretical and applied researchers in the field of stochastic processes and their applications that will cont...

Mechanical perturbation control of cardiac alternans

Science.gov (United States)

Hazim, Azzam; Belhamadia, Youssef; Dubljevic, Stevan

2018-05-01

Cardiac alternans is a disturbance in heart rhythm that is linked to the onset of lethal cardiac arrhythmias. Mechanical perturbation control has been recently used to suppress alternans in cardiac tissue of relevant size. In this control strategy, cardiac tissue mechanics are perturbed via active tension generated by the heart's electrical activity, which alters the tissue's electric wave profile through mechanoelectric coupling. We analyze the effects of mechanical perturbation on the dynamics of a map model that couples the membrane voltage and active tension systems at the cellular level. Therefore, a two-dimensional iterative map of the heart beat-to-beat dynamics is introduced, and a stability analysis of the system of coupled maps is performed in the presence of a mechanical perturbation algorithm. To this end, a bidirectional coupling between the membrane voltage and active tension systems in a single cardiac cell is provided, and a discrete form of the proposed control algorithm, that can be incorporated in the coupled maps, is derived. In addition, a realistic electromechanical model of cardiac tissue is employed to explore the feasibility of suppressing alternans at cellular and tissue levels. Electrical activity is represented in two detailed ionic models, the Luo-Rudy 1 and the Fox models, while two active contractile tension models, namely a smooth variant of the Nash-Panfilov model and the Niederer-Hunter-Smith model, are used to represent mechanical activity in the heart. The Mooney-Rivlin passive elasticity model is employed to describe passive mechanical behavior of the myocardium.

Performance optimization of queueing systems with perturbation realization

KAUST Repository

Xia, Li

2012-04-01

After the intensive studies of queueing theory in the past decades, many excellent results in performance analysis have been obtained, and successful examples abound. However, exploring special features of queueing systems directly in performance optimization still seems to be a territory not very well cultivated. Recent progresses of perturbation analysis (PA) and sensitivity-based optimization provide a new perspective of performance optimization of queueing systems. PA utilizes the structural information of queueing systems to efficiently extract the performance sensitivity information from a sample path of system. This paper gives a brief review of PA and performance optimization of queueing systems, focusing on a fundamental concept called perturbation realization factors, which captures the special dynamic feature of a queueing system. With the perturbation realization factors as building blocks, the performance derivative formula and performance difference formula can be obtained. With performance derivatives, gradient-based optimization can be derived, while with performance difference, policy iteration and optimality equations can be derived. These two fundamental formulas provide a foundation for performance optimization of queueing systems from a sensitivity-based point of view. We hope this survey may provide some inspirations on this promising research topic. © 2011 Elsevier B.V. All rights reserved.

Binding Cellulose and Chitosan via Intermolecular Inclusion Interaction: Synthesis and Characterisation of Gel

Directory of Open Access Journals (Sweden)

Jiufang Duan

2015-01-01

Full Text Available A novel cellulose-chitosan gel was successfully prepared in three steps: (1 ferrocene- (Fc- cellulose with degrees of substitution (DS of 0.5 wt% was synthesised by ferrocenecarboxylic acid and cellulose within dimethylacetamide/lithium chloride (DMAc/LiCl; (2 the β-cyclodextrin (β-CD groups were introduced onto the chitosan chains by reacting chitosan with epichlorohydrin in dimethyl sulphoxide and a DS of 0.35 wt%; (3 thus, the cellulose-chitosan gel was obtained via an intermolecular inclusion interaction of Fc-cellulose and β-CD-chitosan in DMA/LiCl, that is, by an intermolecular inclusion interaction, between the Fc groups of cellulose and the β-CD groups on the chitosan backbone at room temperature. The successful synthesis of Fc-cellulose and β-CD-chitosan was characterised by 13C-NMR spectroscopy. The gel based on β-CD-chitosan and Fc-cellulose was formed under mild conditions which can engender autonomous healing between cut surfaces after 24 hours: the gel cannot self-heal while the cut surfaces were coated with a solution of a competitive guest (adamantane acid. The cellulose-chitosan complex made by this method underwent self-healing. Therefore, this study provided a novel method of expanding the application of chitosan by binding it with another polymer.

Spectral zeta function and non-perturbative effects in ABJM Fermi-gas

International Nuclear Information System (INIS)

Hatsuda, Yasuyuki

2015-03-01

The exact partition function in ABJM theory on three-sphere can be regarded as a canonical partition function of a non-interacting Fermi-gas with an unconventional Hamiltonian. All the information on the partition function is encoded in the discrete spectrum of this Hamiltonian. We explain how (quantum mechanical) non-perturbative corrections in the Fermi-gas system appear from a spectral consideration. Basic tools in our analysis are a Mellin-Barnes type integral representation and a spectral zeta function. From a consistency with known results, we conjecture that the spectral zeta function in the ABJM Fermi-gas has an infinite number of ''non-perturbative'' poles, which are invisible in the semi-classical expansion of the Planck constant. We observe that these poles indeed appear after summing up perturbative corrections. As a consequence, the perturbative resummation of the spectral zeta function causes non-perturbative corrections to the grand canonical partition function. We also present another example associated with a spectral problem in topological string theory. A conjectured non-perturbative free energy on the resolved conifold is successfully reproduced in this framework.

Genome wide transcriptional response of Saccharomyces cerevisiae to stress-induced perturbations

Directory of Open Access Journals (Sweden)

Hilal eTaymaz-Nikerel

2016-02-01

Full Text Available Cells respond to environmental and/or genetic perturbations in order to survive and proliferate. Characterization of the changes after various stimuli at different -omics levels is crucial to comprehend the adaptation of cells to changing conditions. Genome wide quantification and analysis of transcript levels, the genes affected by perturbations, extends our understanding of cellular metabolism by pointing out the mechanisms that play role in sensing the stress caused by those perturbations and related signaling pathways, and in this way guides us to achieve endeavors such as rational engineering of cells or interpretation of disease mechanisms. Saccharomyces cerevisiae as a model system has been studied in response to different perturbations and corresponding transcriptional profiles were followed either statically or/and dynamically, short- and long- term. This review focuses on response of yeast cells to diverse stress inducing perturbations including nutritional changes, ionic stress, salt stress, oxidative stress, osmotic shock, as well as to genetic interventions such as deletion and over-expression of genes. It is aimed to conclude on common regulatory phenomena that allow yeast to organize its transcriptomic response after any perturbation under different external conditions.

Intermolecular interactions between B. mori silk fibroin and poly(L-lactic acid) in electrospun composite nanofibrous scaffolds

Energy Technology Data Exchange (ETDEWEB)

Taddei, Paola, E-mail: paola.taddei@unibo.it [Dipartimento di Scienze Biomediche e Neuromotorie, Università di Bologna, Via Belmeloro 8/2, 40126 Bologna (Italy); Tozzi, Silvia [Dipartimento di Scienze Biomediche e Neuromotorie, Università di Bologna, Via Belmeloro 8/2, 40126 Bologna (Italy); Zuccheri, Giampaolo [Dipartimento di Farmacia e Biotecnologie e Centro Interdipartimentale di Ricerca Industriale Scienze della Vita e Tecnologie per la Salute, Università di Bologna, Via Irnerio 48, 40126 Bologna (Italy); Centro S3, Istituto Nanoscienze, Consiglio Nazionale delle Ricerche, Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali (Italy); Martinotti, Simona; Ranzato, Elia [Dipartimento di Scienze e Innovazione Tecnologica, DiSIT, Università del Piemonte Orientale, viale Teresa Michel 11, 15121 Alessandria (Italy); Chiono, Valeria; Carmagnola, Irene [Dipartimento di Ingegneria Meccanica e Aerospaziale, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino (Italy); Tsukada, Masuhiro [Division of Applied Biology, Faculty of Textile Science and Technology, Shinshu University, 3-15-1, Tokida, Ueda, Nagano 386-8567 (Japan)

2017-01-01

In this study, composite nanofibrous scaffolds were obtained by electrospinning a trifluoroacetic acid solution containing B. mori silk fibroin (SF) and poly(L-lactic acid) (PLLA) in a 1:1 weight ratio. SF, PLLA and SF/PLLA nanofibres were prepared with average diameter sizes of 360 ± 90 nm, 470 ± 240 nm and 580 ± 220 nm, respectively, as assessed by SEM analysis. Vibrational and thermal analyses showed that upon blending in the SF/PLLA nanofibres, the crystallisation of PLLA was hindered by the presence of SF, which crystallized preferentially and underwent conformational changes that did not significantly change its prevailing β-sheet structure. The two components were thermodynamically compatible and the intermolecular interactions between them were revealed for the first time. Human keratinocytes were cultured on nanofibres and their viability and proliferation were determined. Preliminary in vitro tests showed that the incorporation of SF into the PLLA component enhanced cell adhesion and proliferation with respect to the unfunctionalised material. SF has been successfully used to modify the biomaterial properties and confirmed to be an efficient bioactive protein to mediate cell-biomaterial interaction. - Highlights: • Composite silk fibroin-poly(L-lactic acid) scaffolds were obtained by electrospinning. • Intermolecular interactions between SF and PLLA were revealed for the first time. • Upon blending, the crystallisation of PLLA was hindered by the presence of SF. • SF crystallized preferentially and maintained its prevailing β-sheet structure. • The incorporation of SF into PLLA enhanced human keratinocytes adhesion and proliferation.

Bifurcation-based approach reveals synergism and optimal combinatorial perturbation.

Science.gov (United States)

Liu, Yanwei; Li, Shanshan; Liu, Zengrong; Wang, Ruiqi

2016-06-01

Cells accomplish the process of fate decisions and form terminal lineages through a series of binary choices in which cells switch stable states from one branch to another as the interacting strengths of regulatory factors continuously vary. Various combinatorial effects may occur because almost all regulatory processes are managed in a combinatorial fashion. Combinatorial regulation is crucial for cell fate decisions because it may effectively integrate many different signaling pathways to meet the higher regulation demand during cell development. However, whether the contribution of combinatorial regulation to the state transition is better than that of a single one and if so, what the optimal combination strategy is, seem to be significant issue from the point of view of both biology and mathematics. Using the approaches of combinatorial perturbations and bifurcation analysis, we provide a general framework for the quantitative analysis of synergism in molecular networks. Different from the known methods, the bifurcation-based approach depends only on stable state responses to stimuli because the state transition induced by combinatorial perturbations occurs between stable states. More importantly, an optimal combinatorial perturbation strategy can be determined by investigating the relationship between the bifurcation curve of a synergistic perturbation pair and the level set of a specific objective function. The approach is applied to two models, i.e., a theoretical multistable decision model and a biologically realistic CREB model, to show its validity, although the approach holds for a general class of biological systems.

Intermolecular rhodium-catalyzed [2 + 2 + 2] carbocyclization reactions of 1,6-enynes with symmetrical and unsymmetrical alkynes†

Science.gov (United States)

Andrew Evans, P.; Sawyer, James R.; Lai, Kwong Wah; Huffman, John C.

2006-01-01

The crossed intermolecular rhodium-catalyzed [2 + 2 + 2] carbocyclization of carbon and heteroatom tethered 1,6-enynes can be accomplished with symmetrical and unsymmetrical alkynes, to afford the corresponding bicyclohexadienes in an efficient and highly selective manner. PMID:16075089

Base case and perturbation scenarios

Energy Technology Data Exchange (ETDEWEB)

Edmunds, T

1998-10-01

This report describes fourteen energy factors that could affect electricity markets in the future (demand, process, source mix, etc.). These fourteen factors are believed to have the most influence on the State's energy environment. A base case, or most probable, characterization is given for each of these fourteen factors over a twenty year time horizon. The base case characterization is derived from quantitative and qualitative information provided by State of California government agencies, where possible. Federal government databases are nsed where needed to supplement the California data. It is envisioned that a initial selection of issue areas will be based upon an evaluation of them under base case conditions. For most of the fourteen factors, the report identities possible perturbations from base case values or assumptions that may be used to construct additional scenarios. Only those perturbations that are plausible and would have a significant effect on energy markets are included in the table. The fourteen factors and potential perturbations of the factors are listed in Table 1.1. These perturbations can be combined to generate internally consist.ent. combinations of perturbations relative to the base case. For example, a low natural gas price perturbation should be combined with a high natural gas demand perturbation. The factor perturbations are based upon alternative quantitative forecasts provided by other institutions (the Department of Energy - Energy Information Administration in some cases), changes in assumptions that drive the quantitative forecasts, or changes in assumptions about the structure of the California energy markets. The perturbations are intended to be used for a qualitative reexamination of issue areas after an initial evaluation under the base case. The perturbation information would be used as a "tiebreaker;" to make decisions regarding those issue areas that were marginally accepted or rejected under the base case. Hf a

Intermolecular interaction studies of glyphosate with water

Science.gov (United States)

Manon, Priti; Juglan, K. C.; Kaur, Kirandeep; Sethi, Nidhi; Kaur, J. P.

2017-07-01

The density (ρ), viscosity (η) and ultrasonic velocity (U) of glyphosate with water have been measured on different ultrasonic frequency ranges from 1MHz, 2MHz, 3MHz & 5MHz by varying concentrations (0.05%, 0.10%, 0.15%, 0.20%, 0.25%, 0.30%, 0.35%, & 0.40%) at 30°C. The specific gravity bottle, Ostwald's viscometer and quartz crystal interferometer were used to determine density (ρ), viscosity (η) and ultrasonic velocity (U). These three factors contribute in evaluating the other parameters as acoustic impedance (Z), adiabatic compressibility (β), relaxation time (τ), intermolecular free length (Lf), free volume (Vf), ultrasonic attenuation (α/f2), Rao's constant (R), Wada's constant (W) and relative strength (R). Solute-solvent interaction is confirmed by ultrasonic velocity and viscosity values, which increases with increase in concentration indicates stronger association between solute and solvent molecules. With rise in ultrasonic frequency the interaction between the solute and solvent particles decreases. The linear variations in Rao's constant and Wada's constant suggest the absence of complex formation.

Scalar cosmological perturbations

International Nuclear Information System (INIS)

Uggla, Claes; Wainwright, John

2012-01-01

Scalar perturbations of Friedmann-Lemaitre cosmologies can be analyzed in a variety of ways using Einstein's field equations, the Ricci and Bianchi identities, or the conservation equations for the stress-energy tensor, and possibly introducing a timelike reference congruence. The common ground is the use of gauge invariants derived from the metric tensor, the stress-energy tensor, or from vectors associated with a reference congruence, as basic variables. Although there is a complication in that there is no unique choice of gauge invariants, we will show that this can be used to advantage. With this in mind our first goal is to present an efficient way of constructing dimensionless gauge invariants associated with the tensors that are involved, and of determining their inter-relationships. Our second goal is to give a unified treatment of the various ways of writing the governing equations in dimensionless form using gauge-invariant variables, showing how simplicity can be achieved by a suitable choice of variables and normalization factors. Our third goal is to elucidate the connection between the metric-based approach and the so-called 1 + 3 gauge-invariant approach to cosmological perturbations. We restrict our considerations to linear perturbations, but our intent is to set the stage for the extension to second-order perturbations. (paper)

Divergent Perturbation Series

International Nuclear Information System (INIS)

Suslov, I.M.

2005-01-01

Various perturbation series are factorially divergent. The behavior of their high-order terms can be determined by Lipatov's method, which involves the use of instanton configurations of appropriate functional integrals. When the Lipatov asymptotic form is known and several lowest order terms of the perturbation series are found by direct calculation of diagrams, one can gain insight into the behavior of the remaining terms of the series, which can be resummed to solve various strong-coupling problems in a certain approximation. This approach is demonstrated by determining the Gell-Mann-Low functions in φ 4 theory, QED, and QCD with arbitrary coupling constants. An overview of the mathematical theory of divergent series is presented, and interpretation of perturbation series is discussed. Explicit derivations of the Lipatov asymptotic form are presented for some basic problems in theoretical physics. A solution is proposed to the problem of renormalon contributions, which hampered progress in this field in the late 1970s. Practical perturbation-series summation schemes are described both for a coupling constant of order unity and in the strong-coupling limit. An interpretation of the Borel integral is given for 'non-Borel-summable' series. Higher order corrections to the Lipatov asymptotic form are discussed

Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and (13)C NMR Chemical Shift Tensors.

Science.gov (United States)

Bouzková, Kateřina; Babinský, Martin; Novosadová, Lucie; Marek, Radek

2013-06-11

An understanding of the role of intermolecular interactions in crystal formation is essential to control the generation of diverse crystalline forms which is an important concern for pharmaceutical industry. Very recently, we reported a new approach to interpret the relationships between intermolecular hydrogen bonding, redistribution of electron density in the system, and NMR chemical shifts (Babinský et al. J. Phys. Chem. A, 2013, 117, 497). Here, we employ this approach to characterize a full set of crystal interactions in a sample of anhydrous theobromine as reflected in (13)C NMR chemical shift tensors (CSTs). The important intermolecular contacts are identified by comparing the DFT-calculated NMR CSTs for an isolated theobromine molecule and for clusters composed of several molecules as selected from the available X-ray diffraction data. Furthermore, electron deformation density (EDD) and shielding deformation density (SDD) in the proximity of the nuclei involved in the proposed interactions are calculated and visualized. In addition to the recently reported observations for hydrogen bonding, we focus here particularly on the stacking interactions. Although the principal relations between the EDD and CST for hydrogen bonding (HB) and stacking interactions are similar, the real-space consequences are rather different. Whereas the C-H···X hydrogen bonding influences predominantly and significantly the in-plane principal component of the (13)C CST perpendicular to the HB path and the C═O···H hydrogen bonding modulates both in-plane components of the carbonyl (13)C CST, the stacking modulates the out-of-plane electron density resulting in weak deshielding (2-8 ppm) of both in-plane principal components of the CST and weak shielding (∼ 5 ppm) of the out-of-plane component. The hydrogen-bonding and stacking interactions may add to or subtract from one another to produce total values observed experimentally. On the example of theobromine, we demonstrate

Adaptive strategies of remote systems operators exposed to perturbed camera-viewing conditions

Science.gov (United States)

Stuart, Mark A.; Manahan, Meera K.; Bierschwale, John M.; Sampaio, Carlos E.; Legendre, A. J.

1991-01-01

This report describes a preliminary investigation of the use of perturbed visual feedback during the performance of simulated space-based remote manipulation tasks. The primary objective of this NASA evaluation was to determine to what extent operators exhibit adaptive strategies which allow them to perform these specific types of remote manipulation tasks more efficiently while exposed to perturbed visual feedback. A secondary objective of this evaluation was to establish a set of preliminary guidelines for enhancing remote manipulation performance and reducing the adverse effects. These objectives were accomplished by studying the remote manipulator performance of test subjects exposed to various perturbed camera-viewing conditions while performing a simulated space-based remote manipulation task. Statistical analysis of performance and subjective data revealed that remote manipulation performance was adversely affected by the use of perturbed visual feedback and performance tended to improve with successive trials in most perturbed viewing conditions.

Eigenstructure of of singular systems. Perturbation analysis of simple eigenvalues

OpenAIRE

García Planas, María Isabel; Tarragona Romero, Sonia

2014-01-01

The problem to study small perturbations of simple eigenvalues with a change of parameters is of general interest in applied mathematics. After to introduce a systematic way to know if an eigenvalue of a singular system is simple or not, the aim of this work is to study the behavior of a simple eigenvalue of singular linear system family

Analysis of Diffusion Problems using Homotopy Perturbation and Variational Iteration Methods

DEFF Research Database (Denmark)

Barari, Amin; Poor, A. Tahmasebi; Jorjani, A.

2010-01-01

In this paper, variational iteration method and homotopy perturbation method are applied to different forms of diffusion equation. The diffusion equations have found wide applications in heat transfer problems, theory of consolidation and many other problems in engineering. The methods proposed...

Perturbative methods applied for sensitive coefficients calculations in thermal-hydraulic systems

International Nuclear Information System (INIS)

Andrade Lima, F.R. de

1993-01-01

The differential formalism and the Generalized Perturbation Theory (GPT) are applied to sensitivity analysis of thermal-hydraulics problems related to pressurized water reactor cores. The equations describing the thermal-hydraulic behavior of these reactors cores, used in COBRA-IV-I code, are conveniently written. The importance function related to the response of interest and the sensitivity coefficient of this response with respect to various selected parameters are obtained by using Differential and Generalized Perturbation Theory. The comparison among the results obtained with the application of these perturbative methods and those obtained directly with the model developed in COBRA-IV-I code shows a very good agreement. (author)

Perturbation theory in light-cone gauge

International Nuclear Information System (INIS)

Vianello, Eliana

2000-01-01

Perturbation calculations are presented for the light-cone gauge Schwinger model. Eigenstates can be calculated perturbatively but the perturbation theory is nonstandard. We hope to extend the work to QCD 2 to resolve some outstanding issues in those theories

GENOVA: a generalized perturbation theory program for various applications to CANDU core physics analysis (I)-theory and application

International Nuclear Information System (INIS)

Kim, Do Heon; Choi, Hang Bok

2001-01-01

A generalized perturbation theory (GPT) program, GENOVA, has been developed for the purpose of various applications to Canadian deuterium uranium (CANDU) reactor physics analyses. GENOVA was written under the framework of CANDU physics design and analysis code, RFSP. A sensitivity method based on the GPT was implemented in GENOVA to estimate various sensitivity coefficients related to the movement of zone controller units (ZCUs) existing in the CANDU reactor. The numerical algorithm for the sensitivity method was verified by a simple 2 x 2 node problem. The capability of predicting ZCU levels upon a refueling perturbation was validated for a CANDU-6 reactor problem. The applicability of GENOVA to the CANDU-6 core physics analysis has been demonstrated with the optimum refueling simulation and the uncertainty analysis problems. For the optimum refueling simulation, an optimum channel selection strategy has been proposed, using the ZCU level predicted by GENOVA. The refueling simulation of a CANDU-6 natural uranium core has shown that the ZCU levels are successfully controlled within the operating range while the channel and bundle powers are satisfying the license limits. An uncertainty analysis has been performed for the fuel composition heterogeneity of a CANDU DUPIC core, using the sensitivity coefficients generated by GENOVA. The results have shown that the uncertainty of the core performance parameter can be reduced appreciably when the contents of the major fissile isotopes are tightly controlled. GENOVA code has been successfully explored to supplement the weak points of the current design and analysis code, such as the incapacity of performing an optimum refueling simulation and uncertainty analysis. The sample calculations have shown that GENOVA has strong potential to be used for CANDU core analysis combined with the current design and analysis code, RFSP, especially for the development of advanced CANDU fuels

Irreducible Brillouin conditions and contracted Schroedinger equations for n-electron systems. IV. Perturbative analysis

International Nuclear Information System (INIS)

Kutzelnigg, Werner; Mukherjee, Debashis

2004-01-01

in terms of a localized representation. The perturbative analysis does not encourage the use of a k-particle hierarchy based on the ICSE k (or on their reducible counterparts, the CSE k ), it rather favors the approach in terms of the unitary transformation, where the k-particle approximation yields the energy correct up to E 2k-1 . The problems that arise are related to the unavoidable appearance of exclusion-principle violating cumulants. The good experience with perturbation theory in terms of a unitary transformation suggests that one should abandon a linearly convergent iteration scheme based on the ICSE k hierarchy, in favor of a quadratically convergent one based on successive unitary transformations

Synthesis of benzimidazoles by potassium tert-butoxide-promoted intermolecular cyclization reaction of 2-iodoanilines with nitriles.

Science.gov (United States)

Xiang, Shi-Kai; Tan, Wen; Zhang, Dong-Xue; Tian, Xian-Li; Feng, Chun; Wang, Bi-Qin; Zhao, Ke-Qing; Hu, Ping; Yang, Hua

2013-11-14

The synthesis of benzimidazoles by intermolecular cyclization reaction of 2-iodoanilines with nitriles has been developed. These reactions proceeded without the aid of any transition metals or ligands and just using KOBu(t) as the base. A variety of substituted benzimidazole derivatives can be synthesized by the approach.

Nonlinear dynamics analysis of the human balance control subjected to physical and sensory perturbations.

Science.gov (United States)

Ashtiani, Mohammed N; Mahmood-Reza, Azghani

2017-01-01

Postural control after applying perturbation involves neural and muscular efforts to limit the center of mass (CoM) motion. Linear dynamical approaches may not unveil all complexities of body efforts. This study was aimed at determining two nonlinear dynamics parameters (fractal dimension (FD) and largest Lyapunov exponent (LLE)) in addition to the linear standing metrics of balance in perturbed stance. Sixteen healthy young males were subjected to sudden rotations of the standing platform. The vision and cognition during the standing were also interfered. Motion capturing was used to measure the lower limb joints and the CoM displacements. The CoM path length as a linear parameter was increased by elimination of vision (pnonlinear metric FD was decreased due to the cognitive loads (pnonlinear metrics of the perturbed stance showed that a combination of them may properly represent the body behavior.

Perturbation Theory of Embedded Eigenvalues

DEFF Research Database (Denmark)

Engelmann, Matthias

project gives a general and systematic approach to analytic perturbation theory of embedded eigenvalues. The spectral deformation technique originally developed in the theory of dilation analytic potentials in the context of Schrödinger operators is systematized by the use of Mourre theory. The group...... of dilations is thereby replaced by the unitary group generated y the conjugate operator. This then allows to treat the perturbation problem with the usual Kato theory.......We study problems connected to perturbation theory of embedded eigenvalues in two different setups. The first part deals with second order perturbation theory of mass shells in massive translation invariant Nelson type models. To this end an expansion of the eigenvalues w.r.t. fiber parameter up...

Change in Allosteric Network Affects Binding Affinities of PDZ Domains: Analysis through Perturbation Response Scanning

Science.gov (United States)

Gerek, Z. Nevin; Ozkan, S. Banu

2011-01-01

The allosteric mechanism plays a key role in cellular functions of several PDZ domain proteins (PDZs) and is directly linked to pharmaceutical applications; however, it is a challenge to elaborate the nature and extent of these allosteric interactions. One solution to this problem is to explore the dynamics of PDZs, which may provide insights about how intramolecular communication occurs within a single domain. Here, we develop an advancement of perturbation response scanning (PRS) that couples elastic network models with linear response theory (LRT) to predict key residues in allosteric transitions of the two most studied PDZs (PSD-95 PDZ3 domain and hPTP1E PDZ2 domain). With PRS, we first identify the residues that give the highest mean square fluctuation response upon perturbing the binding sites. Strikingly, we observe that the residues with the highest mean square fluctuation response agree with experimentally determined residues involved in allosteric transitions. Second, we construct the allosteric pathways by linking the residues giving the same directional response upon perturbation of the binding sites. The predicted intramolecular communication pathways reveal that PSD-95 and hPTP1E have different pathways through the dynamic coupling of different residue pairs. Moreover, our analysis provides a molecular understanding of experimentally observed hidden allostery of PSD-95. We show that removing the distal third alpha helix from the binding site alters the allosteric pathway and decreases the binding affinity. Overall, these results indicate that (i) dynamics plays a key role in allosteric regulations of PDZs, (ii) the local changes in the residue interactions can lead to significant changes in the dynamics of allosteric regulations, and (iii) this might be the mechanism that each PDZ uses to tailor their binding specificities regulation. PMID:21998559

Chiral perturbation theory

International Nuclear Information System (INIS)

Ecker, G.

1996-06-01

After a general introduction to the structure of effective field theories, the main ingredients of chiral perturbation theory are reviewed. Applications include the light quark mass ratios and pion-pion scattering to two-loop accuracy. In the pion-nucleon system, the linear σ model is contrasted with chiral perturbation theory. The heavy-nucleon expansion is used to construct the effective pion-nucleon Lagrangian to third order in the low-energy expansion, with applications to nucleon Compton scattering. (author)

Computational singular perturbation analysis of super-knock in SI engines

KAUST Repository

Jaasim, Mohammed

2018-04-02

Pre-ignition engine cycles leading to super-knock were simulated with a 48 species skeletal iso-octane mechanism to identify the dominant reaction pathways that are present in super-knock. To mimic pre-ignition, a deflagration front was generated via a hot spot that is placed over the piston at close proximity to the end-wall. Computational singular perturbation (CSP) was used to analyze the chemical dynamics at various in-cylinder locations: a point at the center of the cylinder where the deflagration front consumes the air/fuel mixture and two points located at 3 mm from the end-wall where super-knock and mild knock occur. The CSP analysis of the point at the center of the cylinder reveals weak two-stage ignition-like dynamics with a short second stage. At the other points, a pronounced two-stage ignition is displayed with a long second stage. A distinct contribution of formaldehyde (CHO) at the second stage of ignition that adds to fast explosive modes in the super-knock points is not observed in the point at the center. A comparison between knock and super-knock analysis indicates that a similar set of reactions is responsible for the abnormal behavior but the fast explosive time scales are comparatively slower for knock, indicating lower reactivity, which results in the reduced intensity of knock. The analyzed results decoded important reactions responsible for the occurrence of super-knock.

Non perturbative analysis of an N=2 Landau-Ginsburg model

International Nuclear Information System (INIS)

Leaf Herrmann, W.A.

1993-01-01

We analyze the topological sector of an N=2 Landau-Ginsburg model using nonperturbative methods. In particular, we study the renormalization group flow between two superconformal minimal models, numerically compute the correlation functions along this trajectory, and compare the results to semi-classical calculations. We also study some aspects of arbitrary supersymmetric perturbations of the Landau-Ginsburg model. 20 refs, 4 figs

Nitroxide stable radicals interacting as Lewis bases in hydrogen bonds: A search in the Cambridge structural data base for intermolecular contacts

Science.gov (United States)

Alkorta, Ibon; Elguero, José; Elguero, Eric

2017-11-01

1125 X-ray structures of nitroxide free radicals presenting intermolecular hydrogen bonds have been reported in the Cambridge Structural Database. We will report in this paper a qualitative and quantitative analysis of these bonds. The observation in some plots of an excluded region was statistically analyzed using convex hull and kernel smooting methodologies. A theoretical study at the MP2 level with different basis has been carried out indicating that the nitronyl nitroxide radicals (five electrons) lie just in between nitroso compounds (four electrons) and amine N-oxides (six electrons) as far as hydrogen-bond basicity is concerned.

Dynamics of a single ion in a perturbed Penning trap: Octupolar perturbation

International Nuclear Information System (INIS)

Lara, Martin; Salas, J. Pablo

2004-01-01

Imperfections in the design or implementation of Penning traps may give rise to electrostatic perturbations that introduce nonlinearities in the dynamics. In this paper we investigate, from the point of view of classical mechanics, the dynamics of a single ion trapped in a Penning trap perturbed by an octupolar perturbation. Because of the axial symmetry of the problem, the system has two degrees of freedom. Hence, this model is ideal to be managed by numerical techniques like continuation of families of periodic orbits and Poincare surfaces of section. We find that, through the variation of the two parameters controlling the dynamics, several periodic orbits emanate from two fundamental periodic orbits. This process produces important changes (bifurcations) in the phase space structure leading to chaotic behavior

No difference between mechanical perturbation training with compliant surface and manual perturbation training on knee functional performance after ACL rupture.

Science.gov (United States)

Nawasreh, Zakariya; Logerstedt, David; Failla, Mathew; Snyder-Mackler, Lynn

2017-10-27

Manual perturbation training improves dynamic knee stability and functional performance after anterior cruciate ligament rupture (ACL-rupture). However, it is limited to static standing position and does not allow time-specific perturbations at different phase of functional activities. The purpose of this study was to investigate whether administering mechanical perturbation training including compliant surface provides effects similar to manual perturbation training on knee functional measures after an acute ACL-rupture. Sixteen level I/II athletes with ACL-ruptures participated in this preliminary study. Eight patients received mechanical (Mechanical) and eight subjects received manual perturbation training (Manual). All patients completed a functional testing (isometric quadriceps strength, single-legged hop tests) and patient-reported measures (Knee Outcome Survey-Activities of Daily Living Scale (KOS-ADLS), Global Rating Score (GRS), International Knee Documentation Committee 2000 (IKDC 2000) at pre- and post-training. 2 × 2 ANOVA was used for data analysis. No significant group-by-time interactions were found for all measures (p > 0.18). Main effects of time were found for single hop (Pre-testing: 85.14% ± 21.07; Post-testing: 92.49% ± 17.55), triple hop (Pre-testing: 84.64% ± 14.17; Post-testing: 96.64% ± 11.14), KOS-ADLS (Pre-testing: 81.13% ± 11.12; Post-testing: 88.63% ± 12.63), GRS (Pre-testing: 68.63% ± 15.73; Post-testing: 78.81% ± 13.85), and IKDC 2000 (Pre-testing: 66.66% ± 9.85; Post-testing: 76.05% ± 14.62) (p training using compliant surfaces induce effects similar to manual perturbation training on knee functional performance after acute ACL-rupture. The clinical significance is both modes of training improve patients' functional-performance and limb-to-limb movement symmetry, and enhancing the patients' self-reported of knee functional measures after ACL rupture. Mechanical

Intermolecular Interactions between Eosin Y and Caffeine Using 1H-NMR Spectroscopy

Directory of Open Access Journals (Sweden)

Macduff O. Okuom

2013-01-01

Full Text Available DETECHIP has been used in testing analytes including caffeine, cocaine, and tetrahydrocannabinol (THC from marijuana, as well as date rape and club drugs such as flunitrazepam, gamma-hydroxybutyric acid (GHB, and methamphetamine. This study investigates the intermolecular interaction between DETECHIP sensor eosin Y (DC1 and the analyte (caffeine that is responsible for the fluorescence and color changes observed in the actual array. Using 1H-NMR, 1H-COSY, and 1H-DOSY NMR methods, a proton exchange from C-8 of caffeine to eosin Y is proposed.

Symmetry in the polarization expansion for intermolecular forces

International Nuclear Information System (INIS)

Chipman, D.M.; Hirschfelder, J.O.

1980-01-01

In the usual polarization expansion for intermolecular forces, exchange effects that determine the separations of energy levels within the manifold of interacting states are ignored. Previous low order calculations on simple physical systems have indicated that these exchange terms can be described reasonably well by an appropriate ad hoc symmetrization of the polarization wave function (the SYM-P method). But theoretical considerations suggest that the SYM-P method should be good for only one of the interacting states and not for the others in the manifold. Here this long standing apparent conflict between theoretical expectations and actual results is explained by consideration of a simple model system in which the relevant equations can be solved exactly. It is concluded that while the SYM-P method is potentially exact for only one of the interacting states, it may provide good approximations to the other states of the manifold in the case of large separations of the interacting subsystems

Analysis of Hydrogen/Air Turbulent Premixed Flames at Different Karlovitz Numbers Using Computational Singular Perturbation

KAUST Repository

Manias, Dimitrios

2018-01-08

The dynamics and structure of two turbulent H2/air premixed flames, representative of the corrugated flamelet (Case 1) and thin reaction zone (Case 2) regimes, are analyzed and compared, using the computational singular perturbation (CSP) tools, by incorporating the tangential stretch rate (TSR) approach. First, the analysis is applied to a laminar premixed H2/air flame for reference. Then, a two-dimensional (2D) slice of Case 1 is studied at three time steps, followed by the comparison between two representative 2D slices of Case 1 and Case 2, respectively. Last, statistical analysis is performed on the full three-dimensional domain for the two cases. The dominant reaction and transport processes are identified for each case and the overall role of kinetics/transport is determined.

Status of perturbative QCD

International Nuclear Information System (INIS)

Collins, J.C.

1985-01-01

Progress in quantum chromodynamics in the past year is reviewed in these specific areas: proof of factorization for hadron-hadron collisions, fast calculation of higher order graphs, perturbative Monte Carlo calculations for hadron-hadron scattering, applicability of perturbative methods to heavy quark production, and understanding of the small-x problem. 22 refs

FRW Cosmological Perturbations in Massive Bigravity

CERN Document Server

Comelli, D; Pilo, L

2014-01-01

Cosmological perturbations of FRW solutions in ghost free massive bigravity, including also a second matter sector, are studied in detail. At early time, we find that sub horizon exponential instabilities are unavoidable and they lead to a premature departure from the perturbative regime of cosmological perturbations.

Multidomain analyses of a longitudinal human microbiome intestinal cleanout perturbation experiment.

Science.gov (United States)

Fukuyama, Julia; Rumker, Laurie; Sankaran, Kris; Jeganathan, Pratheepa; Dethlefsen, Les; Relman, David A; Holmes, Susan P

2017-08-01

Our work focuses on the stability, resilience, and response to perturbation of the bacterial communities in the human gut. Informative flash flood-like disturbances that eliminate most gastrointestinal biomass can be induced using a clinically-relevant iso-osmotic agent. We designed and executed such a disturbance in human volunteers using a dense longitudinal sampling scheme extending before and after induced diarrhea. This experiment has enabled a careful multidomain analysis of a controlled perturbation of the human gut microbiota with a new level of resolution. These new longitudinal multidomain data were analyzed using recently developed statistical methods that demonstrate improvements over current practices. By imposing sparsity constraints we have enhanced the interpretability of the analyses and by employing a new adaptive generalized principal components analysis, incorporated modulated phylogenetic information and enhanced interpretation through scoring of the portions of the tree most influenced by the perturbation. Our analyses leverage the taxa-sample duality in the data to show how the gut microbiota recovers following this perturbation. Through a holistic approach that integrates phylogenetic, metagenomic and abundance information, we elucidate patterns of taxonomic and functional change that characterize the community recovery process across individuals. We provide complete code and illustrations of new sparse statistical methods for high-dimensional, longitudinal multidomain data that provide greater interpretability than existing methods.

Chaotic inflation with metric and matter perturbations

International Nuclear Information System (INIS)

Feldman, H.A.; Brandenberger, R.H.

1989-01-01

A perturbative scheme to analyze the evolution of both metric and scalar field perturbations in an expanding universe is developed. The scheme is applied to study chaotic inflation with initial metric and scalar field perturbations present. It is shown that initial gravitational perturbations with wavelength smaller than the Hubble radius rapidly decay. The metric simultaneously picks up small perturbations determined by the matter inhomogeneities. Both are frozen in once the wavelength exceeds the Hubble radius. (orig.)

The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2-N2 collisions.

Science.gov (United States)

Kurnosov, Alexander; Cacciatore, Mario; Laganà, Antonio; Pirani, Fernando; Bartolomei, Massimiliano; Garcia, Ernesto

2014-04-05

The rate coefficients for N2-N2 collision-induced vibrational energy exchange (important for the enhancement of several modern innovative technologies) have been computed over a wide range of temperature. Potential energy surfaces based on different formulations of the intramolecular and intermolecular components of the interaction have been used to compute quasiclassically and semiclassically some vibrational to vibrational energy transfer rate coefficients. Related outcomes have been rationalized in terms of state-to-state probabilities and cross sections for quasi-resonant transitions and deexcitations from the first excited vibrational level (for which experimental information are available). On this ground, it has been possible to spot critical differences on the vibrational energy exchange mechanisms supported by the different surfaces (mainly by their intermolecular components) in the low collision energy regime, though still effective for temperatures as high as 10,000 K. It was found, in particular, that the most recently proposed intermolecular potential becomes the most effective in promoting vibrational energy exchange near threshold temperatures and has a behavior opposite to the previously proposed one when varying the coupling of vibration with the other degrees of freedom. Copyright © 2014 Wiley Periodicals, Inc.

Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.

Science.gov (United States)

Karabulut, Sedat; Namli, Hilmi; Kurtaran, Raif; Yildirim, Leyla Tatar; Leszczynski, Jerzy

2014-03-01

The title compound, N-3-hydroxyphenyl-4-methoxybenzamide (3) was prepared by the acylation reaction of 3-aminophenol (1) and 4-metoxybenzoylchloride (2) in THF and characterized by ¹H NMR, ¹³C NMR and elemental analysis. Molecular structure of the crystal was determined by single crystal X-ray diffraction and DFT calculations. 3 crystallizes in monoclinic P2₁/c space group. The influence of intermolecular interactions (dimerization and crystal packing) on molecular geometry has been evaluated by calculations performed for three different models; monomer (3), dimer (4) and dimer with added unit cell contacts (5). Molecular structure of 3, 4 and 5 was optimized by applying B3LYP method with 6-31G+(d,p) basis set in gas phase and compared with X-ray crystallographic data including bond lengths, bond angles and selected dihedral angles. It has been concluded that although the crystal packing and dimerization have a minor effect on bond lengths and angles, however, these interactions are important for the dihedral angles and the rotational conformation of aromatic rings. Copyright © 2013 Elsevier Inc. All rights reserved.

Gauge-invariant cosmological density perturbations

International Nuclear Information System (INIS)

Sasaki, Misao.

1986-06-01

Gauge-invariant formulation of cosmological density perturbation theory is reviewed with special emphasis on its geometrical aspects. Then the gauge-invariant measure of the magnitude of a given perturbation is presented. (author)

Twisting perturbed parafermions

Directory of Open Access Journals (Sweden)

A.V. Belitsky

2017-07-01

Full Text Available The near-collinear expansion of scattering amplitudes in maximally supersymmetric Yang–Mills theory at strong coupling is governed by the dynamics of stings propagating on the five sphere. The pentagon transitions in the operator product expansion which systematize the series get reformulated in terms of matrix elements of branch-point twist operators in the two-dimensional O(6 nonlinear sigma model. The facts that the latter is an asymptotically free field theory and that there exists no local realization of twist fields prevents one from explicit calculation of their scaling dimensions and operator product expansion coefficients. This complication is bypassed making use of the equivalence of the sigma model to the infinite-level limit of WZNW models perturbed by current–current interactions, such that one can use conformal symmetry and conformal perturbation theory for systematic calculations. Presently, to set up the formalism, we consider the O(3 sigma model which is reformulated as perturbed parafermions.

Highly Convergent Total Synthesis of (+)-Lithospermic Acid via a Late-Stage Intermolecular C–H Olefination

Science.gov (United States)

Wang, Dong-Hui; Yu, Jin-Quan

2011-01-01

The total synthesis of (+)-lithospermic acid is reported, which exploits two successive C–H activation reactions as the key steps. Rh-catalyzed carbene C–H insertion reaction using Davies’ catalyst built the dihydrobenzofuran core, and a late-stage intermolecular C–H olefination coupled the olefin unit with the dihydrobenzofuran core to construct the molecule in a highly convergent manner. PMID:21443224

Effect of Hydrotherapy on Static and Dynamic Balance in Older Adults: Comparison of Perturbed and Non-Perturbed Programs

Directory of Open Access Journals (Sweden)

Elham Azimzadeh

2013-01-01

Full Text Available Objectives: Falling is a main cause of mortality in elderly. Balance training exercises can help to prevent falls in older adults. According to the principle of specificity of training, the perturbation-based trainings are more similar to the real world. So these training programs can improve balance in elderly. Furthermore, exercising in an aquatic environment can reduce the limitations for balance training rather than a non-aquatic on. The aim of this study is comparing the effectiveness of perturbed and non-perturbed balance training programs in water on static and dynamic balance in aforementioned population group. Methods & Materials: 37 old women (age 80-65, were randomized to the following groups: perturbation-based training (n=12, non-perturbation-based training (n=12 and control (n=13 groups. Static and dynamic balance had been tested before and after the eight weeks of training by the postural stability test of the Biodex balance system using dynamic (level 4 and static platform. The data were analyzed by one sample paired t-test, Independent t-test and ANOVA. Results: There was a significant improvement for all indexes of static and dynamic balance in perturbation-based training (P<0.05. However, in non-perturbed group, all indexes were improved except ML (P<0.05. ANOVA showed that perturbed training was more effective than non-perturbed training on both static and dynamic balances. Conclusion: The findings confirmed the specificity principle of training. Although balance training can improve balance abilities, these kinds of trainings are not such specific for improving balance neuromuscular activities.The perturbation-based trainings can activate postural compensatory responses and reduce falling risk. According to results, we can conclude that hydrotherapy especially with perturbation-based programs will be useful for rehabilitation interventions in elderly .

An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

Science.gov (United States)

Asada, Naoya; Fedorov, Dmitri G.; Kitaura, Kazuo; Nakanishi, Isao; Merz, Kenneth M.

2012-01-01

We propose an approach based on the overlapping multicenter ONIOM to evaluate intermolecular interaction energies in large systems and demonstrate its accuracy on several representative systems in the complete basis set limit at the MP2 and CCSD(T) level of theory. In the application to the intermolecular interaction energy between insulin dimer and 4′-hydroxyacetanilide at the MP2/CBS level, we use the fragment molecular orbital method for the calculation of the entire complex assigned to the lowest layer in three-layer ONIOM. The developed method is shown to be efficient and accurate in the evaluation of the protein-ligand interaction energies. PMID:23050059

Multiplicative perturbations of local C-semigroups

Indian Academy of Sciences (India)

In this paper, we establish some left and right multiplicative perturbation theorems concerning local -semigroups when the generator of a perturbed local -semigroup S ( ⋅ ) may not be densely defined and the perturbation operator is a bounded linear operator from D ( A ) ¯ into () such that = on D ( A ) ¯ ...

Multiplicative perturbations of local C-semigroups

Indian Academy of Sciences (India)

2016-08-26

Aug 26, 2016 ... In this paper, we establish some left and right multiplicative perturbation theorems concerning local -semigroups when the generator of a perturbed local -semigroup S(⋅) may not be densely defined and the perturbation operator is a bounded linear operator from ¯D(A) into () such that = ...

Perturbative QCD (1/3)

CERN Multimedia

CERN. Geneva

2013-01-01

Perturbative QCD is the general theoretical framework for describing hard scattering processes yielding multiparticle production at hadron colliders. In these lectures, we shall introduce fundamental features of perturbative QCD and describe its application to several high energy collider processes, including jet production in electron-positron annihilation, deep inelastic scattering, Higgs boson and gauge boson production at the LHC.

Numerical solution of Euler's equation by perturbed functionals

Science.gov (United States)

Dey, S. K.

1985-01-01

A perturbed functional iteration has been developed to solve nonlinear systems. It adds at each iteration level, unique perturbation parameters to nonlinear Gauss-Seidel iterates which enhances its convergence properties. As convergence is approached these parameters are damped out. Local linearization along the diagonal has been used to compute these parameters. The method requires no computation of Jacobian or factorization of matrices. Analysis of convergence depends on properties of certain contraction-type mappings, known as D-mappings. In this article, application of this method to solve an implicit finite difference approximation of Euler's equation is studied. Some representative results for the well known shock tube problem and compressible flows in a nozzle are given.

Geometric Hamiltonian structures and perturbation theory

International Nuclear Information System (INIS)

Omohundro, S.

1984-08-01

We have been engaged in a program of investigating the Hamiltonian structure of the various perturbation theories used in practice. We describe the geometry of a Hamiltonian structure for non-singular perturbation theory applied to Hamiltonian systems on symplectic manifolds and the connection with singular perturbation techniques based on the method of averaging

Numerical studies of QCD renormalons in high-order perturbative expansions

International Nuclear Information System (INIS)

Bauer, Clemens

2013-01-01

as finite-size effects, we observe a renormalon in the series of perturbative coefficients. Moreover, our findings are in excellent agreement with theoretical expectations for a leading IR renormalon, they pass several consistency checks and deducible quantities such as the normalization of the perturbative series comply with previous determinations. Making use of the experience gained, we turn to the elementary plaquette and repeat the renormalon analysis. Although the associated renormalon ambiguity is very weak in comparison and hence difficult to detect, this observable is nonetheless interesting: it gives access to the gluon condensate, alternative to the usual phenomenological determinations. Finally we provide a lattice estimate for the gluon condensate.

Rubrene: The interplay between intramolecular and intermolecular interactions determines the planarization of its tetracene core in the solid state

KAUST Repository

Sutton, Christopher; Marshall, Michael S.; Sherrill, C. David; Risko, Chad; Bredas, Jean-Luc

2015-01-01

exchange-repulsion interactions among the phenyl side groups. Calculations based on available crystallographic structures reveal that planar conformations of the tetracene core in the solid state result from intermolecular interactions that can be tuned

Analysis of perturbations of moments associated with orthogonality linear functionals through the Szegö transformation

Directory of Open Access Journals (Sweden)

Edinson Fuentes

2015-06-01

Full Text Available In this paper, we consider perturbations to a sequence of moments associated with an orthogonality linear functional that is represented by a positive measure supported in [−1, 1]. In particular, given a perturbation to such a measure on the real line, we analyze the perturbation obtained on the corresponding measure on the unit circle, when both measures are related through the Szeg´´o transformation. A similar perturbation is analyzed through the inverse Szeg´´o transformation. In both cases, we show that the applied perturbation can be expressed in terms of the singular part of the measures, and also in terms of the corresponding sequences of moments. Resumen. En el presente trabajo, analizamos las perturbaciones a una sucesión de momentos asociada a un funcional lineal de ortogonalidad que se representa por una medida positiva con soporte en [−1, 1]. En particular, dada una cierta perturbación a dicha medida en la recta real, analizamos la perturbación obtenida en la correspondiente medida en la circunferencia unidad, cuando dichas medidas están relacionadas por la transformación de Szeg´´o. También se analiza una perturbación similar a través de la transformación inversa de Szeg´´o. En ambos casos, se muestra que la perturbación aplicada puede ser expresada en términos de la parte singular de las medidas, y también a través de las correspondientes sucesiones de momentos.

Intermolecular Modes between LH2 Bacteriochlorophylls and Protein Residues: The Effect on the Excitation Energies.

Science.gov (United States)

Anda, André; De Vico, Luca; Hansen, Thorsten

2017-06-08

Light-harvesting system 2 (LH2) executes the primary processes of photosynthesis in purple bacteria; photon absorption, and energy transportation to the reaction center. A detailed mechanistic insight into these operations is obscured by the complexity of the light-harvesting systems, particularly by the chromophore-environment interaction. In this work, we focus on the effects of the protein residues that are ligated to the bacteriochlorophylls (BChls) and construct potential energy surfaces of the ground and first optically excited state for the various BChl-residue systems where we in each case consider two degrees of freedom in the intermolecular region. We find that the excitation energies are only slightly affected by the considered modes. In addition, we see that axial ligands and hydrogen-bonded residues have opposite effects on both excitation energies and oscillator strengths by comparing to the isolated BChls. Our results indicate that only a small part of the chromophore-environment interaction can be associated with the intermolecular region between a BChl and an adjacent residue, but that it may be possible to selectively raise or lower the excitation energy at the axial and planar residue positions, respectively.

Metal-Catalyzed Intra- and Intermolecular Addition of Carboxylic Acids to Alkynes in Aqueous Media: A Review

Directory of Open Access Journals (Sweden)

Javier Francos

2017-11-01

Full Text Available The metal-catalyzed addition of carboxylic acids to alkynes is a very effective tool for the synthesis of carboxylate-functionalized olefinic compounds in an atom-economical manner. Thus, a large variety of synthetically useful lactones and enol-esters can be accessed through the intra- or intermolecular versions of this process. In order to reduce the environmental impact of these reactions, considerable efforts have been devoted in recent years to the development of catalytic systems able to operate in aqueous media, which represent a real challenge taking into account the tendency of alkynes to undergo hydration in the presence of transition metals. Despite this, different Pd, Pt, Au, Cu and Ru catalysts capable of promoting the intra- and intermolecular addition of carboxylic acids to alkynes in a selective manner in aqueous environments have appeared in the literature. In this review article, an overview of this chemistry is provided. The synthesis of β-oxo esters by catalytic addition of carboxylic acids to terminal propargylic alcohols in water is also discussed.

Structural changes and intermolecular interactions of filled ice Ic structure for hydrogen hydrate under high pressure

International Nuclear Information System (INIS)

Machida, S; Hirai, H; Kawamura, T; Yamamoto, Y; Yagi, T

2010-01-01

High-pressure experiments of hydrogen hydrate were performed using a diamond anvil cell under conditions of 0.1-44.2 GPa and at room temperature. Also, high pressure Raman studies of solid hydrogen were performed in the pressure range of 0.1-43.7 GPa. X-ray diffractometry (XRD) for hydrogen hydrate revealed that a known high-pressure structure, filled ice Ic structure, of hydrogen hydrate transformed to a new high-pressure structure at approximately 35-40 GPa. A comparison of the Raman spectroscopy of a vibron for hydrogen molecules between hydrogen hydrate and solid hydrogen revealed that the extraction of hydrogen molecules from hydrogen hydrate occurred above 20 GPa. Also, the Raman spectra of a roton revealed that the rotation of hydrogen molecules in hydrogen hydrate was suppressed at around 20 GPa and that the rotation recovered under higher pressure. These results indicated that remarkable intermolecular interactions in hydrogen hydrate between neighboring hydrogen molecules and between guest hydrogen molecules and host water molecules might occur. These intermolecular interactions could produce the stability of hydrogen hydrate.

Non-perturbative effects in supersymmetry

International Nuclear Information System (INIS)

Veneziano, G.

1987-01-01

Some non perturbative aspects of globally supersymmetric (SUSY) gauge theories are discussed. These share with their non-supersymmetric analogues interesting non perturbative features, such as the spontaneous breaking of chiral symmetries via condensates. What is peculiar about supersymmetric theories, however, is that one is able to say a lot about non-perturbative effects even without resorting to elaborate numerical calculations: general arguments, supersymmetric and chiral Ward identities and analytic, dynamical calculations will turn out to effectively determine most of the supersymmetric vacuum properties. 28 references, 5 figures

The theory of singular perturbations

CERN Document Server

De Jager, E M

1996-01-01

The subject of this textbook is the mathematical theory of singular perturbations, which despite its respectable history is still in a state of vigorous development. Singular perturbations of cumulative and of boundary layer type are presented. Attention has been given to composite expansions of solutions of initial and boundary value problems for ordinary and partial differential equations, linear as well as quasilinear; also turning points are discussed. The main emphasis lies on several methods of approximation for solutions of singularly perturbed differential equations and on the mathemat

Approximate damped oscillatory solutions and error estimates for the perturbed Klein–Gordon equation

International Nuclear Information System (INIS)

Ye, Caier; Zhang, Weiguo

2015-01-01

Highlights: • Analyze the dynamical behavior of the planar dynamical system corresponding to the perturbed Klein–Gordon equation. • Present the relations between the properties of traveling wave solutions and the perturbation coefficient. • Obtain all explicit expressions of approximate damped oscillatory solutions. • Investigate error estimates between exact damped oscillatory solutions and the approximate solutions and give some numerical simulations. - Abstract: The influence of perturbation on traveling wave solutions of the perturbed Klein–Gordon equation is studied by applying the bifurcation method and qualitative theory of dynamical systems. All possible approximate damped oscillatory solutions for this equation are obtained by using undetermined coefficient method. Error estimates indicate that the approximate solutions are meaningful. The results of numerical simulations also establish our analysis

Organophotocatalysis: Insights into the Mechanistic Aspects of Thiourea-Mediated Intermolecular [2+2] Photocycloadditions.

Science.gov (United States)

Vallavoju, Nandini; Selvakumar, Sermadurai; Pemberton, Barry C; Jockusch, Steffen; Sibi, Mukund P; Sivaguru, Jayaraman

2016-04-25

Mechanistic investigations of the intermolecular [2+2] photocycloaddition of coumarin with tetramethylethylene mediated by thiourea catalysts reveal that the reaction is enabled by a combination of minimized aggregation, enhanced intersystem crossing, and altered excited-state lifetime(s). These results clarify how the excited-state reactivity can be manipulated through catalyst-substrate interactions and reveal a third mechanistic pathway for thiourea-mediated organo-photocatalysis. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Multiplicity and event shape in the perturbative QCD

International Nuclear Information System (INIS)

Tesima, K.

1995-01-01

The multiple hadroproduction in the perturbative QCD is briefly reviewed. There are a number of quantities which can be analysed with the use of the high-luminosity TRISTAN data. The analysis will contribute to clarifying some unsolved questions, and to the deeper understanding of the jet physics. (author)

Correlations in double parton distributions: perturbative and non-perturbative effects

Energy Technology Data Exchange (ETDEWEB)

Rinaldi, Matteo; Scopetta, Sergio [Dipartimento di Fisica e Geologia, Università degli Studi di Perugia andIstituto Nazionale di Fisica Nucleare, Sezione di Perugia, via A. Pascoli, I-06123 Perugia (Italy); Traini, Marco [Institut de Physique Théorique CEA-Saclay, F-91191 Gif-sur-Yvette (France); INFN - TIFPA, Dipartimento di Fisica, Università degli Studi di Trento,Via Sommarive 14, I-38123 Povo (Trento) (Italy); Vento, Vicente [Departament de Física Teòrica, Universitat de València and Institut de Física Corpuscular,Consejo Superior de Investigaciones Científicas, 46100 Carrer del Dr. Moliner 50 València (Spain)

2016-10-12

The correct description of Double Parton Scattering (DPS), which represents a background in several channels for the search of new Physics at the LHC, requires the knowledge of double parton distribution functions (dPDFs). These quantities represent also a novel tool for the study of the three-dimensional nucleon structure, complementary to the possibilities offered by electromagnetic probes. In this paper we analyze dPDFs using Poincaré covariant predictions obtained by using a Light-Front constituent quark model proposed in a recent paper, and QCD evolution. We study to what extent factorized expressions for dPDFs, which neglect, at least in part, two-parton correlations, can be used. We show that they fail in reproducing the calculated dPDFs, in particular in the valence region. Actually measurable processes at existing facilities occur at low longitudinal momenta of the interacting partons; to have contact with these processes we have analyzed correlations between pairs of partons of different kind, finding that, in some cases, they are strongly suppressed at low longitudinal momenta, while for other distributions they can be sizeable. For example, the effect of gluon-gluon correlations can be as large as 20 %. We have shown that these behaviors can be understood in terms of a delicate interference of non-perturbative correlations, generated by the dynamics of the model, and perturbative ones, generated by the model independent evolution procedure. Our analysis shows that at LHC kinematics two-parton correlations can be relevant in DPS, and therefore we address the possibility to study them experimentally.

Local perturbations perturb—exponentially–locally

International Nuclear Information System (INIS)

De Roeck, W.; Schütz, M.

2015-01-01

We elaborate on the principle that for gapped quantum spin systems with local interaction, “local perturbations [in the Hamiltonian] perturb locally [the groundstate].” This principle was established by Bachmann et al. [Commun. Math. Phys. 309, 835–871 (2012)], relying on the “spectral flow technique” or “quasi-adiabatic continuation” [M. B. Hastings, Phys. Rev. B 69, 104431 (2004)] to obtain locality estimates with sub-exponential decay in the distance to the spatial support of the perturbation. We use ideas of Hamza et al. [J. Math. Phys. 50, 095213 (2009)] to obtain similarly a transformation between gapped eigenvectors and their perturbations that is local with exponential decay. This allows to improve locality bounds on the effect of perturbations on the low lying states in certain gapped models with a unique “bulk ground state” or “topological quantum order.” We also give some estimate on the exponential decay of correlations in models with impurities where some relevant correlations decay faster than one would naively infer from the global gap of the system, as one also expects in disordered systems with a localized groundstate

Perturbation theory in large order

International Nuclear Information System (INIS)

Bender, C.M.

1978-01-01

For many quantum mechanical models, the behavior of perturbation theory in large order is strikingly simple. For example, in the quantum anharmonic oscillator, which is defined by -y'' + (x 2 /4 + ex 4 /4 - E) y = 0, y ( +- infinity) = 0, the perturbation coefficients, A/sub n/, in the expansion for the ground-state energy, E(ground state) approx. EPSILON/sub n = 0//sup infinity/ A/sub n/epsilon/sup n/, simplify dramatically as n → infinity: A/sub n/ approx. (6/π 3 )/sup 1/2/(-3)/sup n/GAMMA(n + 1/2). Methods of applied mathematics are used to investigate the nature of perturbation theory in quantum mechanics and show that its large-order behavior is determined by the semiclassical content of the theory. In quantum field theory the perturbation coefficients are computed by summing Feynman graphs. A statistical procedure in a simple lambda phi 4 model for summing the set of all graphs as the number of vertices → infinity is presented. Finally, the connection between the large-order behavior of perturbation theory in quantum electrodynamics and the value of α, the charge on the electron, is discussed. 7 figures

Tensor perturbations during inflation in a spatially closed Universe

Energy Technology Data Exchange (ETDEWEB)

Bonga, Béatrice; Gupt, Brajesh; Yokomizo, Nelson, E-mail: bpb165@psu.edu, E-mail: bgupt@gravity.psu.edu, E-mail: yokomizo@gravity.psu.edu [Institute for Gravitation and the Cosmos and Physics Department, The Pennsylvania State University, 104 Lavey Lab, University Park, PA 16802 (United States)

2017-05-01

In a recent paper [1], we studied the evolution of the background geometry and scalar perturbations in an inflationary, spatially closed Friedmann-Lemaȋtre-Robertson-Walker (FLRW) model having constant positive spatial curvature and spatial topology S{sup 3}. Due to the spatial curvature, the early phase of slow-roll inflation is modified, leading to suppression of power in the scalar power spectrum at large angular scales. In this paper, we extend the analysis to include tensor perturbations. We find that, similarly to the scalar perturbations, the tensor power spectrum also shows suppression for long wavelength modes. The correction to the tensor spectrum is limited to the very long wavelength modes, therefore the resulting observable CMB B-mode polarization spectrum remains practically the same as in the standard scenario with flat spatial sections. However, since both the tensor and scalar power spectra are modified, there are scale dependent corrections to the tensor-to-scalar ratio that leads to violation of the standard slow-roll consistency relation.

Some remarks on perturbation in flame photometry; Quelques remarques sur les perturbations dans la photometrie de flamme

Energy Technology Data Exchange (ETDEWEB)

Malinowski, J [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1960-07-01

After classifying the various types of perturbations, the author attempts to explain their causes. He then gives examples of possibilities of suppressing them. (author) [French] Ayant classe les divers types de perturbations en categories, l'auteur essaie d'expliquer les causes de ces perturbations. Il donne ensuite des exemples de possibilites de les supprimer. (auteur)

Controlled Self-Assembly of Low-Dimensional Alq3 Nanostructures from 1D Nanowires to 2D Plates via Intermolecular Interactions

Science.gov (United States)

Gu, Jianmin; Yin, Baipeng; Fu, Shaoyan; Jin, Cuihong; Liu, Xin; Bian, Zhenpan; Li, Jianjun; Wang, Lu; Li, Xiaoyu

2018-03-01

Due to the intense influence of the shape and size of the photon building blocks on the limitation and guidance of optical waves, an important strategy is the fabrication of different structures. Herein, organic semiconductor tris-(8-hydroxyquinoline)aluminium (Alq3) nanostructures with controllable morphology, ranging from one-dimensional nanowires to two-dimensional plates, have been prepared through altering intermolecular interactions with employing the anti-solvent diffusion cooperate with solvent-volatilization induced self-assembly method. The morphologies of the formed nanostructures, which are closely related to the stacking modes of the molecules, can be exactly controlled by altering the polarity of anti-solvents that can influence various intermolecular interactions. The synthesis strategy reported here can potentially be extended to other functional organic nanomaterials.

Non-perturbative aspects of nonlinear sigma models

Energy Technology Data Exchange (ETDEWEB)

Flore, Raphael

2012-12-07

The aim of this thesis was the study and further development of non-perturbative methods of quantum field theory by means of their application to nonlinear sigma models. While a large part of the physical phenomena of quantum field theory can be successfully predicted by the perturbation theory, some aspects in the region of large coupling strengths are not definitively understood and require suited non-perturbative methods for its analysis. This thesis is concentrated on two approaches, the numerical treatment of field theories on discrete space-time lattices and the functional renormalization group (FRG) as description of the renormalization flux of effective actions. Considerations of the nonlinear O(N) models have shown that for the correct analysis of the critical properties in the framework of the FRG an approach must be chosen, which contained fourth-derivation orders. For this a covariant formalism was developed, which is based on a background-field expansion and the development of a heat kernel. Apart from a destabilizing coupling the results suggest a nontrivial fixed point and by this a non-perturbative renormalizability of these models. The resulting flow diagrams were finally still compared with the results of a numerical analysis of the renormalization flow by means of the Monte-Carlo renormalization group, and hereby qualitative agreement was found. Furthermore an alternative formulation of the FRG in phase-space coordinates was studied and their consistency tested on simple examples. Beyond this an alternative expansion of the effective action in orders of the canonical momenta was applied to the nonlinear O(N) models with the result of a stable non-trivial fixed point, the critical properties of which however show not the expected N-dependence. By means of the FRG finally still the renormalization of topological operators was studied by means of the winding number of the O(3){approx_equal}CP{sup 1} model. By the generalization of the topological

Non-perturbative aspects of nonlinear sigma models

International Nuclear Information System (INIS)

Flore, Raphael

2012-01-01

The aim of this thesis was the study and further development of non-perturbative methods of quantum field theory by means of their application to nonlinear sigma models. While a large part of the physical phenomena of quantum field theory can be successfully predicted by the perturbation theory, some aspects in the region of large coupling strengths are not definitively understood and require suited non-perturbative methods for its analysis. This thesis is concentrated on two approaches, the numerical treatment of field theories on discrete space-time lattices and the functional renormalization group (FRG) as description of the renormalization flux of effective actions. Considerations of the nonlinear O(N) models have shown that for the correct analysis of the critical properties in the framework of the FRG an approach must be chosen, which contained fourth-derivation orders. For this a covariant formalism was developed, which is based on a background-field expansion and the development of a heat kernel. Apart from a destabilizing coupling the results suggest a nontrivial fixed point and by this a non-perturbative renormalizability of these models. The resulting flow diagrams were finally still compared with the results of a numerical analysis of the renormalization flow by means of the Monte-Carlo renormalization group, and hereby qualitative agreement was found. Furthermore an alternative formulation of the FRG in phase-space coordinates was studied and their consistency tested on simple examples. Beyond this an alternative expansion of the effective action in orders of the canonical momenta was applied to the nonlinear O(N) models with the result of a stable non-trivial fixed point, the critical properties of which however show not the expected N-dependence. By means of the FRG finally still the renormalization of topological operators was studied by means of the winding number of the O(3)≅CP 1 model. By the generalization of the topological operator and the

Perturbation theory of effective Hamiltonians

International Nuclear Information System (INIS)

Brandow, B.H.

1975-01-01

This paper constitutes a review of the many papers which have used perturbation theory to derive ''effective'' or ''model'' Hamiltonians. It begins with a brief review of nondegenerate and non-many-body perturbation theory, and then considers the degenerate but non-many-body problem in some detail. It turns out that the degenerate perturbation problem is not uniquely defined, but there are some practical criteria for choosing among the various possibilities. Finally, the literature dealing with the linked-cluster aspects of open-shell many-body systems is reviewed. (U.S.)

Application of perturbation methods for sensitivity analysis for nuclear power plant steam generators; Aplicacao da teoria de perturbacao a analise de sensibilidade em geradores de vapor de usinas nucleares

Energy Technology Data Exchange (ETDEWEB)

Gurjao, Emir Candeia

1996-02-01

The differential and GPT (Generalized Perturbation Theory) formalisms of the Perturbation Theory were applied in this work to a simplified U-tubes steam generator model to perform sensitivity analysis. The adjoint and importance equations, with the corresponding expressions for the sensitivity coefficients, were derived for this steam generator model. The system was numerically was numerically solved in a Fortran program, called GEVADJ, in order to calculate the sensitivity coefficients. A transient loss of forced primary coolant in the nuclear power plant Angra-1 was used as example case. The average and final values of functionals: secondary pressure and enthalpy were studied in relation to changes in the secondary feedwater flow, enthalpy and total volume in secondary circuit. Absolute variations in the above functionals were calculated using the perturbative methods, considering the variations in the feedwater flow and total secondary volume. Comparison with the same variations obtained via direct model showed in general good agreement, demonstrating the potentiality of perturbative methods for sensitivity analysis of nuclear systems. (author) 22 refs., 7 figs., 8 tabs.

Jet fragmentation and predictions of the resummed perturbative QCD

Energy Technology Data Exchange (ETDEWEB)

Safonov, Alexei Nikolayevich [Univ. of Florida, Gainesville, FL (United States)

2001-01-01

This dissertation is dedicated to the experimental analysis of jet fragmentation, the process of formation of jets of particles produced in high-energy collisions, and to the comparison of the results to the predictions of resummed perturbative calculations within Quantum Chromodynamics.

Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory

Science.gov (United States)

Gonthier, Jérôme F.; Corminboeuf, Clémence

2014-04-01

Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter- and intramolecular interactions is essential not only for establishing the relation between structure and properties, but also for facilitating the rational design of molecules with targeted properties. These objectives have motivated the development of theoretical schemes decomposing intermolecular interactions into physically meaningful terms. Among the various existing energy decomposition schemes, Symmetry-Adapted Perturbation Theory (SAPT) is one of the most successful as it naturally decomposes the interaction energy into physical and intuitive terms. Unfortunately, analogous approaches for intramolecular energies are theoretically highly challenging and virtually nonexistent. Here, we introduce a zeroth-order wavefunction and energy, which represent the first step toward the development of an intramolecular variant of the SAPT formalism. The proposed energy expression is based on the Chemical Hamiltonian Approach (CHA), which relies upon an asymmetric interpretation of the electronic integrals. The orbitals are optimized with a non-hermitian Fock matrix based on two variants: one using orbitals strictly localized on individual fragments and the other using canonical (delocalized) orbitals. The zeroth-order wavefunction and energy expression are validated on a series of prototypical systems. The computed intramolecular interaction energies demonstrate that our approach combining the CHA with strictly localized orbitals achieves reasonable interaction energies and basis set dependence in addition to producing intuitive energy trends. Our zeroth-order wavefunction is the primary step fundamental to the derivation of any perturbation theory correction, which has the potential to truly transform our understanding and quantification of non

Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory

International Nuclear Information System (INIS)

Gonthier, Jérôme F.; Corminboeuf, Clémence

2014-01-01

Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter- and intramolecular interactions is essential not only for establishing the relation between structure and properties, but also for facilitating the rational design of molecules with targeted properties. These objectives have motivated the development of theoretical schemes decomposing intermolecular interactions into physically meaningful terms. Among the various existing energy decomposition schemes, Symmetry-Adapted Perturbation Theory (SAPT) is one of the most successful as it naturally decomposes the interaction energy into physical and intuitive terms. Unfortunately, analogous approaches for intramolecular energies are theoretically highly challenging and virtually nonexistent. Here, we introduce a zeroth-order wavefunction and energy, which represent the first step toward the development of an intramolecular variant of the SAPT formalism. The proposed energy expression is based on the Chemical Hamiltonian Approach (CHA), which relies upon an asymmetric interpretation of the electronic integrals. The orbitals are optimized with a non-hermitian Fock matrix based on two variants: one using orbitals strictly localized on individual fragments and the other using canonical (delocalized) orbitals. The zeroth-order wavefunction and energy expression are validated on a series of prototypical systems. The computed intramolecular interaction energies demonstrate that our approach combining the CHA with strictly localized orbitals achieves reasonable interaction energies and basis set dependence in addition to producing intuitive energy trends. Our zeroth-order wavefunction is the primary step fundamental to the derivation of any perturbation theory correction, which has the potential to truly transform our understanding and quantification of non

On the non-perturbative effects

International Nuclear Information System (INIS)

Manjavidze, J.; Voronyuk, V.

2004-01-01

The quantum correspondence principle based on the time reversibility is adopted to take into account the non-Abelian symmetry constrains. The main properties of the new strong-coupling perturbation theory which take into account non-perturbative effects are described. (author)

Multidomain analyses of a longitudinal human microbiome intestinal cleanout perturbation experiment.

Directory of Open Access Journals (Sweden)

Julia Fukuyama

2017-08-01

Full Text Available Our work focuses on the stability, resilience, and response to perturbation of the bacterial communities in the human gut. Informative flash flood-like disturbances that eliminate most gastrointestinal biomass can be induced using a clinically-relevant iso-osmotic agent. We designed and executed such a disturbance in human volunteers using a dense longitudinal sampling scheme extending before and after induced diarrhea. This experiment has enabled a careful multidomain analysis of a controlled perturbation of the human gut microbiota with a new level of resolution. These new longitudinal multidomain data were analyzed using recently developed statistical methods that demonstrate improvements over current practices. By imposing sparsity constraints we have enhanced the interpretability of the analyses and by employing a new adaptive generalized principal components analysis, incorporated modulated phylogenetic information and enhanced interpretation through scoring of the portions of the tree most influenced by the perturbation. Our analyses leverage the taxa-sample duality in the data to show how the gut microbiota recovers following this perturbation. Through a holistic approach that integrates phylogenetic, metagenomic and abundance information, we elucidate patterns of taxonomic and functional change that characterize the community recovery process across individuals. We provide complete code and illustrations of new sparse statistical methods for high-dimensional, longitudinal multidomain data that provide greater interpretability than existing methods.

Influence of intermolecular amide hydrogen bonding on the geometry, atomic charges, and spectral modes of acetanilide: An ab initio study

Science.gov (United States)

Binoy, J.; Prathima, N. B.; Murali Krishna, C.; Santhosh, C.; Hubert Joe, I.; Jayakumar, V. S.

2006-08-01

Acetanilide, a compound of pharmaceutical importance possessing pain-relieving properties due to its blocking the pulse dissipating along the nerve fiber, is subjected to vibrational spectral investigation using NIR FT Raman, FT-IR, and SERS. The geometry, Mulliken charges, and vibrational spectrum of acetanilide have been computed using the Hartree-Fock theory and density functional theory employing the 6-31G (d) basis set. To investigate the influence of intermolecular amide hydrogen bonding, the geometry, charge distribution, and vibrational spectrum of the acetanilide dimer have been computed at the HF/6-31G (d) level. The computed geometries reveal that the acetanilide molecule is planar, while twisting of the secondary amide group with respect to the phenyl ring is found upon hydrogen bonding. The trans isomerism and “amido” form of the secondary amide, hyperconjugation of the C=O group with the adjacent C-C bond, and donor-acceptor interaction have been investigated using computed geometry. The carbonyl stretching band position is found to be influenced by the tendency of the phenyl ring to withdraw nitrogen lone pair, intermolecular hydrogen bonding, conjugation, and hyperconjugation. A decrease in the NH and C=O bond orders and increase in the C-N bond orders due to donor-acceptor interaction can be observed in the vibrational spectra. The SERS spectral analysis reveals that the flat orientation of the molecule on the adsorption plane is preferred.

Comparing the effects of mechanical perturbation training with a compliant surface and manual perturbation training on joints kinematics after ACL-rupture.

Science.gov (United States)

Nawasreh, Zakariya; Failla, Mathew; Marmon, Adam; Logerstedt, David; Snyder-Mackler, Lynn

2018-05-23

Performing physical activities on a compliant surface alters joint kinematics and increases joints stiffness. However, the effect of compliant surface on joint kinematics after ACL-rupture is yet unknown. To compare the effects of mechanical perturbation training with a compliant surface to manual perturbation training on joint kinematics after ACL-rupture. Sixteen level I/II athletes with ACL-rupture participated in this preliminary study. Eight patients received mechanical perturbation with compliant surface (Mechanical) and 8 patients received manual perturbation training (Manual). Patients completed standard gait analysis before (Pre) and after (Post) training. Significant group-by-time interactions were found for knee flexion angle at initial contact (IC) and peak knee flexion (PKF) (pMechanical:27.68+4.08°, p = 0.011), hip rotation angle at PKE (Manual:-3.40+4.78°, Mechanical:5.43+4.78°, p Mechanical:0.55+2.23°, p = 0.039). Main effects of time were found for hip adduction angle at PKE (Pre:6.98+4.48°, Post:8.41+4.91°, p = 0.04), knee adduction angle at IC (Pre:-2.90+3.50°, Post:-0.62+2.58°, p = 0.03), ankle adduction angle at IC (Pre:2.16+3.54, Post:3.8+3.68, p = 0.008), and ankle flexion angle at PKF (Pre:-4.55+2.77°, Post:-2.39+3.48°, p = 0.01). Training on a compliant surface induces different effects on joint kinematics compared to manual perturbation training after ACL-rupture. Manual perturbation improved hip alignment and increased knee flexion angles, while mechanical training decreased knee flexion angles throughout the stance phase. Administering training on a compliant surface after ACL-rupture may help improving dynamic knee stability, however, long-term effects on knee health needs to be determined. Copyright © 2018 Elsevier B.V. All rights reserved.

S-matrices for perturbations of certain conformal field theories

International Nuclear Information System (INIS)

Freund, P.G.O.; Klassen, T.R.; Melzer, E.; Chicago Univ., IL

1989-01-01

We present a family of factorizable S-matrix theories in 1+1 dimensions with an arbitrary number N of particles of distinct masses, and find the conservation laws of these theories. An analysis of the conservation laws of the family of nonunitary CFTs with central charge c=c 2,2N+3 =-2N(6N+5)/(2N+3) perturbed by the φ (1,3) operator, leads us to conjecture the identification of these perturbed CFTs with the S-matrix theories we found. The case N=1 was treated by Cardy and Mussardo. We also present the S-matrix of an E 7 -related unitary model. (orig.)

Probing intermolecular protein-protein interactions in the calcium-sensing receptor homodimer using bioluminescence resonance energy transfer (BRET)

DEFF Research Database (Denmark)

Jensen, Anders A.; Hansen, Jakob L; Sheikh, Søren P

2002-01-01

-induced intermolecular movements in the CaR homodimer using the new bioluminescence resonance energy transfer technique, BRET2, which is based on the transference of energy from Renilla luciferase (Rluc) to the green fluorescent protein mutant GFP2. We tagged CaR with Rluc and GFP2 at different intracellular locations...

Evolution of the curvature perturbations during warm inflation

International Nuclear Information System (INIS)

Matsuda, Tomohiro

2009-01-01

This paper considers warm inflation as an interesting application of multi-field inflation. Delta-N formalism is used for the calculation of the evolution of the curvature perturbations during warm inflation. Although the perturbations considered in this paper are decaying after the horizon exit, the corrections to the curvature perturbations sourced by these perturbations can remain and dominate the curvature perturbations at large scales. In addition to the typical evolution of the curvature perturbations, inhomogeneous diffusion rate is considered for warm inflation, which may lead to significant non-Gaussianity of the spectrum

Perturbative spacetimes from Yang-Mills theory

Energy Technology Data Exchange (ETDEWEB)

Luna, Andrés [School of Physics and Astronomy, University of Glasgow,Glasgow G12 8QQ, Scotland (United Kingdom); Monteiro, Ricardo [Theoretical Physics Department, CERN,Geneva (Switzerland); Nicholson, Isobel; Ochirov, Alexander; O’Connell, Donal [Higgs Centre for Theoretical Physics,School of Physics and Astronomy, The University of Edinburgh,Edinburgh EH9 3JZ, Scotland (United Kingdom); Westerberg, Niclas [Institute of Photonics and Quantum Sciences,School of Engineering and Physical Sciences, Heriot-Watt University,Edinburgh (United Kingdom); Higgs Centre for Theoretical Physics,School of Physics and Astronomy, The University of Edinburgh,Edinburgh EH9 3JZ, Scotland (United Kingdom); White, Chris D. [Centre for Research in String Theory,School of Physics and Astronomy, Queen Mary University of London,327 Mile End Road, London E1 4NS (United Kingdom)

2017-04-12

The double copy relates scattering amplitudes in gauge and gravity theories. In this paper, we expand the scope of the double copy to construct spacetime metrics through a systematic perturbative expansion. The perturbative procedure is based on direct calculation in Yang-Mills theory, followed by squaring the numerator of certain perturbative diagrams as specified by the double-copy algorithm. The simplest spherically symmetric, stationary spacetime from the point of view of this procedure is a particular member of the Janis-Newman-Winicour family of naked singularities. Our work paves the way for applications of the double copy to physically interesting problems such as perturbative black-hole scattering.

Nonperturbative perturbation theory

International Nuclear Information System (INIS)

Bender, C.M.

1989-01-01

In this talk we describe a recently proposed graphical perturbative calculational scheme for quantum field theory. The basic idea is to expand in the power of the interaction term. For example, to solve a λφ 4 theory in d-dimensional space-time, we introduce a small parameter δ and consider a λ(φ 2 ) 1+δ field theory. We show how to expand such a theory as a series in powers of δ. The resulting perturbation series appears to have a finite radius of convergence and numerical results for low-dimensional models are good. We have computed the two-point and four-point Green's functions to second order in powers of δ and the 2n-point Green's functions (n>2) to order δ. We explain how to renormalize the theory and show that, to first order in powers of δ, when δ>0 and d≥4 the theory is free. This conclusion remains valid to second order in powers of δ, and we believe that it remains valid to all orders in powers of δ. The new perturbative scheme is consistent with global supersymmetry invariance. We examine a two-dimensional supersymmetric quantum field theory in which we do not know of any other means for doing analytical calculations. We illustrate the power of this new technique by computing the ground-state energy density E to second order in this new perturbation theory. We show that there is a beautiful and delicate cancellation between infinite classes of graphs which leads to the result that E=0. (orig.)

Vapour pressures of 1-methyl derivatives of benzimidazole, pyrazole and indole. The energy of the intermolecular hydrogen bond N-H⋯N

International Nuclear Information System (INIS)

Almeida, Ana R.R.P.; Monte, Manuel J.S.

2014-01-01

Highlights: • Vapour pressures of 1-methyl derivatives of benzimidazole, pyrazole and indole. • Enthalpies, entropies and Gibbs free energies of sublimation/vaporisation were derived. • Temperatures and enthalpies of fusion were determined. • Energy of the intermolecular hydrogen bond N-H⋯N was estimated. - Abstract: The vapour pressures of the liquid phase of 1-methylpyrazole, 1-methylbenzimidazole and 1-methylindole were measured over the temperature ranges (253.9 to 293.3) K, (303.2 to 372.5) K, and (268.6 to 341.9) K, respectively, using a static method. The vapour pressures of the crystalline phase of the two latter compounds were also measured at temperatures between (301.2 to 328.9) K and (267.6 to 275.5) K, respectively. The results obtained enabled the determination of the standard molar enthalpies and entropies of sublimation and of vaporisation at the mean temperatures of the measurements and at T = 298.15 K. The temperatures and molar enthalpies of fusion were determined using differential scanning calorimetry. The enthalpies of the intermolecular hydrogen bonds N-H⋯N in the crystalline phase of benzimidazole and pyrazole were determined and compared with the result previously determined for the energy of the intermolecular hydrogen bond in crystalline imidazole

Kerr-CFT and gravitational perturbations

International Nuclear Information System (INIS)

Dias, Oscar J.C.; Reall, Harvey S.; Santos, Jorge E.

2009-01-01

Motivated by the Kerr-CFT conjecture, we investigate perturbations of the near-horizon extreme Kerr spacetime. The Teukolsky equation for a massless field of arbitrary spin is solved. Solutions fall into two classes: normal modes and traveling waves. Imposing suitable (outgoing) boundary conditions, we find that there are no unstable modes. The explicit form of metric perturbations is obtained using the Hertz potential formalism, and compared with the Kerr-CFT boundary conditions. The energy and angular momentum associated with scalar field and gravitational normal modes are calculated. The energy is positive in all cases. The behaviour of second order perturbations is discussed.

The power of perturbation theory

Energy Technology Data Exchange (ETDEWEB)

Serone, Marco [SISSA International School for Advanced Studies and INFN Trieste, Via Bonomea 265, 34136, Trieste (Italy); Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151, Trieste (Italy); Spada, Gabriele [SISSA International School for Advanced Studies and INFN Trieste, Via Bonomea 265, 34136, Trieste (Italy); Villadoro, Giovanni [Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151, Trieste (Italy)

2017-05-10

We study quantum mechanical systems with a discrete spectrum. We show that the asymptotic series associated to certain paths of steepest-descent (Lefschetz thimbles) are Borel resummable to the full result. Using a geometrical approach based on the Picard-Lefschetz theory we characterize the conditions under which perturbative expansions lead to exact results. Even when such conditions are not met, we explain how to define a different perturbative expansion that reproduces the full answer without the need of transseries, i.e. non-perturbative effects, such as real (or complex) instantons. Applications to several quantum mechanical systems are presented.

Comparative evaluation of differential laser-induced perturbation spectroscopy as a technique to discriminate emerging skin pathology

Science.gov (United States)

Kozikowski, Raymond T.; Smith, Sarah E.; Lee, Jennifer A.; Castleman, William L.; Sorg, Brian S.; Hahn, David W.

2012-06-01

Fluorescence spectroscopy has been widely investigated as a technique for identifying pathological tissue; however, unrelated subject-to-subject variations in spectra complicate data analysis and interpretation. We describe and evaluate a new biosensing technique, differential laser-induced perturbation spectroscopy (DLIPS), based on deep ultraviolet (UV) photochemical perturbation in combination with difference spectroscopy. This technique combines sequential fluorescence probing (pre- and post-perturbation) with sub-ablative UV perturbation and difference spectroscopy to provide a new spectral dimension, facilitating two improvements over fluorescence spectroscopy. First, the differential technique eliminates significant variations in absolute fluorescence response within subject populations. Second, UV perturbations alter the extracellular matrix (ECM), directly coupling the DLIPS response to the biological structure. Improved biosensing with DLIPS is demonstrated in vivo in a murine model of chemically induced skin lesion development. Component loading analysis of the data indicates that the DLIPS technique couples to structural proteins in the ECM. Analysis of variance shows that DLIPS has a significant response to emerging pathology as opposed to other population differences. An optimal likelihood ratio classifier for the DLIPS dataset shows that this technique holds promise for improved diagnosis of epithelial pathology. Results further indicate that DLIPS may improve diagnosis of tissue by augmenting fluorescence spectra (i.e. orthogonal sensing).

Arginine-phosphate salt bridges between histones and DNA: Intermolecular actuators that control nucleosome architecture

Science.gov (United States)

Yusufaly, Tahir I.; Li, Yun; Singh, Gautam; Olson, Wilma K.

2014-10-01

Structural bioinformatics and van der Waals density functional theory are combined to investigate the mechanochemical impact of a major class of histone-DNA interactions, namely, the formation of salt bridges between arginine residues in histones and phosphate groups on the DNA backbone. Principal component analysis reveals that the configurational fluctuations of the sugar-phosphate backbone display sequence-specific directionality and variability, and clustering of nucleosome crystal structures identifies two major salt-bridge configurations: a monodentate form in which the arginine end-group guanidinium only forms one hydrogen bond with the phosphate, and a bidentate form in which it forms two. Density functional theory calculations highlight that the combination of sequence, denticity, and salt-bridge positioning enables the histones to apply a tunable mechanochemical stress to the DNA via precise and specific activation of backbone deformations. The results suggest that selection for specific placements of van der Waals contacts, with high-precision control of the spatial distribution of intermolecular forces, may serve as an underlying evolutionary design principle for the structure and function of nucleosomes, a conjecture that is corroborated by previous experimental studies.

Intermolecular Dehydrative Coupling Reaction of Arylketones with Cyclic Alkenes Catalyzed by a Well-Defined Cationic Ruthenium-Hydride Complex: A Novel Ketone Olefination Method via Vinyl C–H Bond Activation

Science.gov (United States)

Yi, Chae S.; Lee, Do W.

2010-01-01

Summary The cationic ruthenium-hydride complex [(η6-C6H6)(PCy3)(CO)RuH]+BF4− was found to be a highly effective catalyst for the intermolecular olefination reaction of arylketones with cycloalkenes. The preliminary mechanistic analysis revealed that electrophilic ruthenium-vinyl complex is the key species for mediating both vinyl C–H bond activation and the dehydrative olefination steps of the coupling reaction. PMID:20567607

Closed form bound-state perturbation theory

Directory of Open Access Journals (Sweden)

Ollie J. Rose

1980-01-01

Full Text Available The perturbed Schrödinger eigenvalue problem for bound states is cast into integral form using Green's Functions. A systematic algorithm is developed and applied to the resulting equation giving rise to approximate solutions expressed as functions of the given perturbation parameter. As a by-product, convergence radii for the traditional Rayleigh-Schrödinger and Brillouin-Wigner perturbation theories emerge in a natural way.

On summation of perturbation expansions

International Nuclear Information System (INIS)

Horzela, A.

1985-04-01

The problem of the restoration of physical quantities defined by divergent perturbation expansions is analysed. The Pad'e and Borel summability is proved for alternating perturbation expansions with factorially growing coefficients. The proof is based on the methods of the classical moments theory. 17 refs. (author)

Can superhorizon cosmological perturbations explain the acceleration of the universe?

International Nuclear Information System (INIS)

Hirata, Christopher M.; Seljak, Uros

2005-01-01

We investigate the recent suggestions by Barausse et al. and Kolb et al. that the acceleration of the universe could be explained by large superhorizon fluctuations generated by inflation. We show that no acceleration can be produced by this mechanism. We begin by showing how the application of Raychaudhuri equation to inhomogeneous cosmologies results in several 'no go' theorems for accelerated expansion. Next we derive an exact solution for a specific case of initial perturbations, for which application of the Kolb et al. expressions leads to an acceleration, while the exact solution reveals that no acceleration is present. We show that the discrepancy can be traced to higher-order terms that were dropped in the Kolb et al. analysis. We proceed with the analysis of initial value formulation of general relativity to argue that causality severely limits what observable effects can be derived from superhorizon perturbations. By constructing a Riemann normal coordinate system on initial slice we show that no infrared divergence terms arise in this coordinate system. Thus any divergences found previously can be eliminated by a local rescaling of coordinates and are unobservable. We perform an explicit analysis of the variance of the deceleration parameter for the case of single-field inflation using usual coordinates and show that the infrared-divergent terms found by Barausse et al. and Kolb et al. cancel against several additional terms not considered in their analysis. Finally, we argue that introducing isocurvature perturbations does not alter our conclusion that the accelerating expansion of the universe cannot be explained by superhorizon modes

Perturbation theory and collision probability formalism. Vol. 2

Energy Technology Data Exchange (ETDEWEB)

Nasr, M [National Center for Nuclear Safety and Radiation Control, Atomic Energy Authority, Cairo (Egypt)

1996-03-01

Perturbation theory is commonly used in evaluating the activity effects, particularly those resulting from small and localized perturbation in multiplying media., e.g. in small sample reactivity measurements. The Boltzmann integral transport equation is generally used for evaluating the direct and adjoint fluxes in the heterogenous lattice cells to be used in the perturbation equations. When applying perturbation theory in this formalism, a term involving the perturbation effects on the special transfer kernel arises. This term is difficult to evaluate correctly, since it involves an integration all over the entire system. The main advantage of the perturbation theory which is the limitation of the integration procedure on the perturbation region is found to be of no practical use in such cases. In the present work, the perturbation equation in the collision probability formalism is analyzed. A mathematical treatment of the term in question is performed. A new mathematical expression for this term is derived. The new expression which can be estimated easily is derived.

Anticipation of direction and time of perturbation modulates the onset latency of trunk muscle responses during sitting perturbations.

Science.gov (United States)

Milosevic, Matija; Shinya, Masahiro; Masani, Kei; Patel, Kramay; McConville, Kristiina M V; Nakazawa, Kimitaka; Popovic, Milos R

2016-02-01

Trunk muscles are responsible for maintaining trunk stability during sitting. However, the effects of anticipation of perturbation on trunk muscle responses are not well understood. The objectives of this study were to identify the responses of trunk muscles to sudden support surface translations and quantify the effects of anticipation of direction and time of perturbation on the trunk neuromuscular responses. Twelve able-bodied individuals participated in the study. Participants were seated on a kneeling chair and support surface translations were applied in the forward and backward directions with and without direction and time of perturbation cues. The trunk started moving on average approximately 40ms after the perturbation. During unanticipated perturbations, average latencies of the trunk muscle contractions were in the range between 103.4 and 117.4ms. When participants anticipated the perturbations, trunk muscle latencies were reduced by 16.8±10.0ms and the time it took the trunk to reach maximum velocity was also reduced, suggesting a biomechanical advantage caused by faster muscle responses. These results suggested that trunk muscles have medium latency responses and use reflexive mechanisms. Moreover, anticipation of perturbation decreased trunk muscles latencies, suggesting that the central nervous system modulated readiness of the trunk based on anticipatory information. Copyright © 2015 Elsevier Ltd. All rights reserved.

Large N non-perturbative effects in N=4 superconformal Chern-Simons theories

International Nuclear Information System (INIS)

Hatsuda, Yasuyuki; Honda, Masazumi; Okuyama, Kazumi

2015-07-01

We investigate the large N instanton effects of partition functions in a class of N = 4 circular quiver Chern-Simons theories on a three-sphere. Our analysis is based on the supersymmetry localization and the Fermi-gas formalism. The resulting matrix model can be regarded as a two-parameter deformation of the ABJM matrix model, and has richer non-perturbative structures. Based on a systematic semi-classical analysis, we find analytic expressions of membrane instanton corrections. We also exactly compute the partition function for various cases and find some exact forms of worldsheet instanton corrections, which appear as quantum mechanical non-perturbative corrections in the Fermi-gas system.

Photophysical and computational investigation of the intermolecular interactions of pyrene with phenothiazine and promazine

Energy Technology Data Exchange (ETDEWEB)

Güloğlu, Pınar; Acar, Nursel, E-mail: nursel.acar@ege.edu.tr

2016-10-20

Highlights: • Intermolecular interactions of pyrene with phenothiazine/promazine were investigated. • All investigated systems were optimized at ωB97XD/6-31G(d,p) level in gas phase. • The electronic transitions were determined using frontier orbitals. • Both Py–Pheno and Py–Prom are potential candidates for charge transfer systems. - Abstract: The intermolecular interactions between the pyrene (Py) (as acceptor) and phenothiazine (Pheno), promazine (Prom) (as donors) were investigated using UV/Vis absorption and fluorescence spectroscopy. Fluorescence quenching rate constants for Py–Pheno and Py–Prom systems have been calculated approximately 10{sup 10} M{sup −1} s{sup −1}, indicating diffusion controlled processes. A computational investigation has also been carried out in gas phase at ωB97XD/6-31G(d,p) level. Time-dependent density functional theory (TDDFT) was used to calculate the electronic transitions of molecules at B3LYP/6-311++G(d,p) level. Total electronic energies, complexation energies, free energy differences, excitation wavelengths, and HOMO–LUMO energy gaps are discussed in gas phase. Analyses of first excited singlet states have indicated charge transfers transitions between Py and Pheno, Prom through π–π stacking in gas phase at 433 nm and 466 nm, respectively. Due to its charge transfer character, Py–Pheno and Py–Prom systems seem to be appropriate models to investigate and design photosensitive materials.

Secondary isocurvature perturbations from acoustic reheating

Science.gov (United States)

Ota, Atsuhisa; Yamaguchi, Masahide

2018-06-01

The superhorizon (iso)curvature perturbations are conserved if the following conditions are satisfied: (i) (each) non adiabatic pressure perturbation is zero, (ii) the gradient terms are ignored, that is, at the leading order of the gradient expansion (iii) (each) total energy momentum tensor is conserved. We consider the case with the violation of the last two requirements and discuss the generation of secondary isocurvature perturbations during the late time universe. Second order gradient terms are not necessarily ignored even if we are interested in the long wavelength modes because of the convolutions which may pick products of short wavelength perturbations up. We then introduce second order conserved quantities on superhorizon scales under the conditions (i) and (iii) even in the presence of the gradient terms by employing the full second order cosmological perturbation theory. We also discuss the violation of the condition (iii), that is, the energy momentum tensor is conserved for the total system but not for each component fluid. As an example, we explicitly evaluate second order heat conduction between baryons and photons due to the weak Compton scattering, which dominates during the period just before recombination. We show that such secondary effects can be recast into the isocurvature perturbations on superhorizon scales if the local type primordial non Gaussianity exists a priori.

Analysis and Application of High Resolution Numerical Perturbation Algorithm for Convective-Diffusion Equation

International Nuclear Information System (INIS)

Gao Zhi; Shen Yi-Qing

2012-01-01

The high resolution numerical perturbation (NP) algorithm is analyzed and tested using various convective-diffusion equations. The NP algorithm is constructed by splitting the second order central difference schemes of both convective and diffusion terms of the convective-diffusion equation into upstream and downstream parts, then the perturbation reconstruction functions of the convective coefficient are determined using the power-series of grid interval and eliminating the truncated errors of the modified differential equation. The important nature, i.e. the upwind dominance nature, which is the basis to ensuring that the NP schemes are stable and essentially oscillation free, is firstly presented and verified. Various numerical cases show that the NP schemes are efficient, robust, and more accurate than the original second order central scheme

Development, implementation, and verification of multicycle depletion perturbation theory for reactor burnup analysis

Energy Technology Data Exchange (ETDEWEB)

White, J.R.

1980-08-01

A generalized depletion perturbation formulation based on the quasi-static method for solving realistic multicycle reactor depletion problems is developed and implemented within the VENTURE/BURNER modular code system. The present development extends the original formulation derived by M.L. Williams to include nuclide discontinuities such as fuel shuffling and discharge. This theory is first described in detail with particular emphasis given to the similarity of the forward and adjoint quasi-static burnup equations. The specific algorithm and computational methods utilized to solve the adjoint problem within the newly developed DEPTH (Depletion Perturbation Theory) module are then briefly discussed. Finally, the main features and computational accuracy of this new method are illustrated through its application to several representative reactor depletion problems.

Generalized chiral perturbation theory

International Nuclear Information System (INIS)

Knecht, M.; Stern, J.

1994-01-01

The Generalized Chiral Perturbation Theory enlarges the framework of the standard χPT (Chiral Perturbation Theory), relaxing certain assumptions which do not necessarily follow from QCD or from experiment, and which are crucial for the usual formulation of the low energy expansion. In this way, experimental tests of the foundations of the standard χPT become possible. Emphasis is put on physical aspects rather than on formal developments of GχPT. (author). 31 refs

Stepping stability: effects of sensory perturbation

Directory of Open Access Journals (Sweden)

Krebs David E

2005-05-01

Full Text Available Abstract Background Few tools exist for quantifying locomotor stability in balance impaired populations. The objective of this study was to develop and evaluate a technique for quantifying stability of stepping in healthy people and people with peripheral (vestibular hypofunction, VH and central (cerebellar pathology, CB balance dysfunction by means a sensory (auditory perturbation test. Methods Balance impaired and healthy subjects performed a repeated bench stepping task. The perturbation was applied by suddenly changing the cadence of the metronome (100 beat/min to 80 beat/min at a predetermined time (but unpredictable by the subject during the trial. Perturbation response was quantified by computing the Euclidian distance, expressed as a fractional error, between the anterior-posterior center of gravity attractor trajectory before and after the perturbation was applied. The error immediately after the perturbation (Emax, error after recovery (Emin and the recovery response (Edif were documented for each participant, and groups were compared with ANOVA. Results Both balance impaired groups exhibited significantly higher Emax (p = .019 and Emin (p = .028 fractional errors compared to the healthy (HE subjects, but there were no significant differences between CB and VH groups. Although response recovery was slower for CB and VH groups compared to the HE group, the difference was not significant (p = .051. Conclusion The findings suggest that individuals with balance impairment have reduced ability to stabilize locomotor patterns following perturbation, revealing the fragility of their impairment adaptations and compensations. These data suggest that auditory perturbations applied during a challenging stepping task may be useful for measuring rehabilitation outcomes.

Photoinduced intermolecular electron transfer and off-resonance Raman characteristics of Rhodamine 101/N,N-diethylaniline

International Nuclear Information System (INIS)

Jiang, Li-lin; Liu, Wei-long; Song, Yun-fei; He, Xing; Wang, Yang; Wang, Chang; Wu, Hong-lin; Yang, Fang; Yang, Yan-qiang

2014-01-01

Highlights: • Mechanism of PIET reaction process for the Rh101 + /DEA system is investigated. • The significant geometrical changes of the charge–transfer complex are explained. • Forward Electron transfer from DEA to Rh101 +∗ occurs with lifetime of 425–560 fs. • Backward electron transfer occurs with a time constant of 46.16–51.40 ps. • Intramolecular vibrational relaxation occurs with lifetime of 2.77–5.39 ps. - Abstract: The ultrafast photoinduced intermolecular electron transfer (PIET) reaction of Rhodamine 101 (Rh101 + ) in N,N-diethylaniline (DEA) was investigated using off-resonance Raman, femtosecond time-resolved multiplex transient grating (TG) and transient absorption (TA) spectroscopies. The Raman spectra indicate that the C=C stretching vibration of the chromophore aromatic ring is more sensitive to ET compared with the C-C stretching mode. The ultrafast photoinduced intermolecular forward ET (FET) from DEA to Rh101 +∗ occurs on a time scale of τ FET = 425–560 fs. The backward ET (BET) occurs in the inverted region with a time constant of τ BET = 46.16–51.40 ps. The intramolecular vibrational relaxation (IVR) process occurs on the excited state potential energy surface with the time constant of τ IVR = 2.77–5.39 ps

Cosmological perturbations beyond linear order

CERN Multimedia

CERN. Geneva

2013-01-01

Cosmological perturbation theory is the standard tool to understand the formation of the large scale structure in the Universe. However, its degree of applicability is limited by the growth of the amplitude of the matter perturbations with time. This problem can be tackled with by using N-body simulations or analytical techniques that go beyond the linear calculation. In my talk, I'll summarise some recent efforts in the latter that ameliorate the bad convergence of the standard perturbative expansion. The new techniques allow better analytical control on observables (as the matter power spectrum) over scales very relevant to understand the expansion history and formation of structure in the Universe.

Gauge-invariant perturbations in a spatially flat anisotropic universe

International Nuclear Information System (INIS)

Den, Mitsue.

1986-12-01

The gauge-invariant perturbations in a spatially flat anisotropic universe with an arbitrary dimension (= N) are studied. In a previous paper the equations for the perturbations with a wave vector k a in one of the axial directions were derived and their solutions were shown. In this paper the perturbations with k a in arbitrary directions are treated. The remarkable properties are that all three types (scalar, vector, and tensor) of perturbations are generally coupled, so that a density perturbation can be produced also by vector or tensor perturbations. The formulation is quite general, but the behavior of the perturbations is discussed in a simple case such that N = 4 and k a is orthogonal to one of the axial directions. In this case, the perturbations are divided into two groups which are dynamically decoupled from each other. The asymptotic behavior of the perturbations in the group containing the density perturbation is discussed. (author)

Lattice regularized chiral perturbation theory

International Nuclear Information System (INIS)

Borasoy, Bugra; Lewis, Randy; Ouimet, Pierre-Philippe A.

2004-01-01

Chiral perturbation theory can be defined and regularized on a spacetime lattice. A few motivations are discussed here, and an explicit lattice Lagrangian is reviewed. A particular aspect of the connection between lattice chiral perturbation theory and lattice QCD is explored through a study of the Wess-Zumino-Witten term

Two-body perturbation theory versus first order perturbation theory: A comparison based on the square-well fluid.

Science.gov (United States)

Mercier Franco, Luís Fernando; Castier, Marcelo; Economou, Ioannis G

2017-12-07

We show that the Zwanzig first-order perturbation theory can be obtained directly from a truncated Taylor series expansion of a two-body perturbation theory and that such truncation provides a more accurate prediction of thermodynamic properties than the full two-body perturbation theory. This unexpected result is explained by the quality of the resulting approximation for the fluid radial distribution function. We prove that the first-order and the two-body perturbation theories are based on different approximations for the fluid radial distribution function. To illustrate the calculations, the square-well fluid is adopted. We develop an analytical expression for the two-body perturbed Helmholtz free energy for the square-well fluid. The equation of state obtained using such an expression is compared to the equation of state obtained from the first-order approximation. The vapor-liquid coexistence curve and the supercritical compressibility factor of a square-well fluid are calculated using both equations of state and compared to Monte Carlo simulation data. Finally, we show that the approximation for the fluid radial distribution function given by the first-order perturbation theory provides closer values to the ones calculated via Monte Carlo simulations. This explains why such theory gives a better description of the fluid thermodynamic behavior.

DEPTH-CHARGE static and time-dependent perturbation/sensitivity system for nuclear reactor core analysis. Revision I

International Nuclear Information System (INIS)

White, J.R.

1985-04-01

This report provides the background theory, user input, and sample problems required for the efficient application of the DEPTH-CHARGE system - a code black for both static and time-dependent perturbation theory and data sensitivity analyses. The DEPTH-CHARGE system is of modular construction and has been implemented within the VENTURE-BURNER computational system at Oak Ridge National Laboratory. The DEPTH module (coupled with VENTURE) solves for the three adjoint functions of Depletion Perturbation Theory and calculates the desired time-dependent derivatives of the response with respect to the nuclide concentrations and nuclear data utilized in the reference model. The CHARGE code is a collection of utility routines for general data manipulation and input preparation and considerably extends the usefulness of the system through the automatic generation of adjoint sources, estimated perturbed responses, and relative data sensitivity coefficients. Combined, the DEPTH-CHARGE system provides, for the first time, a complete generalized first-order perturbation/sensitivity theory capability for both static and time-dependent analyses of realistic multidimensional reactor models. This current documentation incorporates minor revisions to the original DEPTH-CHARGE documentation (ORNL/CSD-78) to reflect some new capabilities within the individual codes

Intermolecular Interactions in Ternary Glycerol–Sample–H2O

DEFF Research Database (Denmark)

Westh, Peter; Rasmussen, Erik Lumby; Koga, Yoshikata

2011-01-01

We studied the intermolecular interactions in ternary glycerol (Gly)–sample (S)–H2O systems at 25 °C. By measuring the excess partial molar enthalpy of Gly, HGlyEHEGly, we evaluated the Gly–Gly enthalpic interaction, HGly-GlyEHEGly--Gly, in the presence of various samples (S). For S, tert...... little effect on HGly-GlyEHEGly--Gly. This contrasts with our earlier studies on 1P–S–H2O in that Na+, F− and Cl− are found as hydration centers from the induced changes on HIP-IPEHEIP--IP in the presence of S, while Br−, I−, and SCN− are found to act as hydrophiles. In comparison with the Hofmeister...... ranking of these ions, the kosmotropes are hydration centers and the more kosmotropic the higher the hydration number, consistent with the original Hofmeister’s concept of “H2O withdrawing power.” Br−, I− and SCN−, on the other hand, acted as hydrophiles and the more chaotropic they are the more...

Isocurvature perturbations in the Ekpyrotic Universe

International Nuclear Information System (INIS)

Notari, A.; Riotto, A.

2002-01-01

The Ekpyrotic scenario assumes that our visible Universe is a boundary brane in a five-dimensional bulk and that the hot Big Bang occurs when a nearly supersymmetric five-brane travelling along the fifth dimension collides with our visible brane. We show that the generation of isocurvature perturbations is a generic prediction of the Ekpyrotic Universe. This is due to the interactions in the kinetic terms between the brane modulus parameterizing the position of the five-brane in the bulk and the dilaton and volume moduli. We show how to separate explicitly the adiabatic and isocurvature modes by performing a rotation in field space. Our results indicate that adiabatic and isocurvature perturbations might be cross-correlated and that curvature perturbations might be entirely seeded by isocurvature perturbations

Stability and chaotic dynamics of a perturbed rate gyro

International Nuclear Information System (INIS)

Chen, H.-H.

2006-01-01

An analysis of stability and chaotic dynamics is presented by a single-axis rate gyro subjected to linear feedback control loops. This rate gyro is supposed to be mounted on a space vehicle which undergoes an uncertain angular velocity ω Z (t) around its spin axis and simultaneously acceleration ω-bar X (t) occurs with respect to the output axis. The necessary and sufficient conditions of stability and degeneracy conditions for the autonomous case, whose vehicle undergoes a steady rotation, were provided by Routh-Hurwitz theory. The stability of the nonlinear nonautonomous system was investigated by Liapunov stability and instability theorems. As the electrical time constant is much smaller than the mechanical time constant, the singularly perturbed system can be obtained by the singular perturbation theory. The Liapunov stability of this system by studying the reduced and boundary-layer systems was also analyzed. Using the Melinikov technique, we can give criteria for the existence of chaos in the gyro motion when the vehicle undergoes perturbed harmonic rotation about its spin and output axes

Continual integral in perturbation theory

International Nuclear Information System (INIS)

Slavnov, A.A.

1975-01-01

It is shown that all results obtained by means of continual integration within the framework of perturbation theory are completely equivalent to those obtained by the usual diagram technique and are therfore just as rigorous. A rigorous justification is given for the rules for operating with continual integrals in perturbation theory. (author)

Kato expansion in quantum canonical perturbation theory

International Nuclear Information System (INIS)

Nikolaev, Andrey

2016-01-01

This work establishes a connection between canonical perturbation series in quantum mechanics and a Kato expansion for the resolvent of the Liouville superoperator. Our approach leads to an explicit expression for a generator of a block-diagonalizing Dyson’s ordered exponential in arbitrary perturbation order. Unitary intertwining of perturbed and unperturbed averaging superprojectors allows for a description of ambiguities in the generator and block-diagonalized Hamiltonian. We compare the efficiency of the corresponding computational algorithm with the efficiencies of the Van Vleck and Magnus methods for high perturbative orders.

Kato expansion in quantum canonical perturbation theory

Energy Technology Data Exchange (ETDEWEB)

Nikolaev, Andrey, E-mail: Andrey.Nikolaev@rdtex.ru [Institute of Computing for Physics and Technology, Protvino, Moscow Region, Russia and RDTeX LTD, Moscow (Russian Federation)

2016-06-15

This work establishes a connection between canonical perturbation series in quantum mechanics and a Kato expansion for the resolvent of the Liouville superoperator. Our approach leads to an explicit expression for a generator of a block-diagonalizing Dyson’s ordered exponential in arbitrary perturbation order. Unitary intertwining of perturbed and unperturbed averaging superprojectors allows for a description of ambiguities in the generator and block-diagonalized Hamiltonian. We compare the efficiency of the corresponding computational algorithm with the efficiencies of the Van Vleck and Magnus methods for high perturbative orders.

Invariant exchange perturbation theory for multicenter systems: Time-dependent perturbations

International Nuclear Information System (INIS)

Orlenko, E. V.; Evstafev, A. V.; Orlenko, F. E.

2015-01-01

A formalism of exchange perturbation theory (EPT) is developed for the case of interactions that explicitly depend on time. Corrections to the wave function obtained in any order of perturbation theory and represented in an invariant form include exchange contributions due to intercenter electron permutations in complex multicenter systems. For collisions of atomic systems with an arbitrary type of interaction, general expressions are obtained for the transfer (T) and scattering (S) matrices in which intercenter electron permutations between overlapping nonorthogonal states belonging to different centers (atoms) are consistently taken into account. The problem of collision of alpha particles with lithium atoms accompanied by the redistribution of electrons between centers is considered. The differential and total charge-exchange cross sections of lithium are calculated

Strings as perturbations of evolving spin networks

International Nuclear Information System (INIS)

Smolin, Lee

2000-01-01

One step in the construction of a background independent formulation of string theory is detailed, in which it is shown how perturbative strings may arise as small fluctuations around histories in a formulation of non-perturbative dynamics of spin networks due to Markopoulou. In this formulation the dynamics of spin network states and their generalizations is described in terms of histories which have discrete analogues of the causal structure and many fingered time of Lorentzian spacetimes. Perturbations of these histories turn out to be described in terms of spin systems defined on 2-dimensional timelike surfaces embedded in the discrete spacetime. When the history has a classical limit which is Minkowski spacetime, the action of the perturbation theory is given to leading order by the spacetime area of the surface, as in bosonic string theory. This map between a non-perturbative formulation of quantum gravity and a 1+1 dimensional theory generalizes to a large class of theories in which the group SU(2) i s extended to any quantum group or supergroup. It is argued that a necessary condition for the non-perturbative theory to have a good classical limit is that the resulting 1+1 dimensional theory defines a consistent and stable perturbative string theory

Acoustic anisotropic wavefields through perturbation theory

KAUST Repository

Alkhalifah, Tariq Ali

2013-09-01

Solving the anisotropic acoustic wave equation numerically using finite-difference methods introduces many problems and media restriction requirements, and it rarely contributes to the ability to resolve the anisotropy parameters. Among these restrictions are the inability to handle media with η<0 and the presence of shear-wave artifacts in the solution. Both limitations do not exist in the solution of the elliptical anisotropic acoustic wave equation. Using perturbation theory in developing the solution of the anisotropic acoustic wave equation allows direct access to the desired limitation-free solutions, that is, solutions perturbed from the elliptical anisotropic background medium. It also provides a platform for parameter estimation because of the ability to isolate the wavefield dependency on the perturbed anisotropy parameters. As a result, I derive partial differential equations that relate changes in the wavefield to perturbations in the anisotropy parameters. The solutions of the perturbation equations represented the coefficients of a Taylor-series-type expansion of the wavefield as a function of the perturbed parameter, which is in this case η or the tilt of the symmetry axis. The expansion with respect to the symmetry axis allows use of an acoustic transversely isotropic media with a vertical symmetry axis (VTI) kernel to estimate the background wavefield and the corresponding perturbation coefficients. The VTI extrapolation kernel is about one-fourth the cost of the transversely isotropic model with a tilt in the symmetry axis kernel. Thus, for a small symmetry axis tilt, the cost of migration using a first-order expansion can be reduced. The effectiveness of the approach was demonstrated on the Marmousi model.

Instanton and noninstanton tunneling in periodically perturbed barriers: semiclassical and quantum interpretations.

Science.gov (United States)

Takahashi, Kin'ya; Ikeda, Kensuke S

2012-11-01

In multidimensional barrier tunneling, there exist two different types of tunneling mechanisms, instanton-type tunneling and noninstanton tunneling. In this paper we investigate transitions between the two tunneling mechanisms from the semiclassical and quantum viewpoints taking two simple models: a periodically perturbed Eckart barrier for the semiclassical analysis and a periodically perturbed rectangular barrier for the quantum analysis. As a result, similar transitions are observed with change of the perturbation frequency ω for both systems, and we obtain a comprehensive scenario from both semiclassical and quantum viewpoints for them. In the middle range of ω, in which the plateau spectrum is observed, noninstanton tunneling dominates the tunneling process, and the tunneling amplitude takes the maximum value. Noninstanton tunneling explained by stable-unstable manifold guided tunneling (SUMGT) from the semiclassical viewpoint is interpreted as multiphoton-assisted tunneling from the quantum viewpoint. However, in the limit ω→0, instanton-type tunneling takes the place of noninstanton tunneling, and the tunneling amplitude converges on a constant value depending on the perturbation strength. The spectrum localized around the input energy is observed, and there is a scaling law with respect to the width of the spectrum envelope, i.e., the width ∝ℏω. In the limit ω→∞, the tunneling amplitude converges on that of the unperturbed system, i.e., the instanton of the unperturbed system.

Capillary and viscous perturbations to Helmholtz flows

KAUST Repository

Moore, M. R.; Ockendon, H.; Ockendon, J. R.; Oliver, J. M.

2014-01-01

Inspired by recent calculations by Thoraval et al. (Phys. Rev. Lett., vol. 108, 2012, p. 264506) relating to droplet impact, this paper presents an analysis of the perturbations to the free surface caused by small surface tension and viscosity in steady Helmholtz flows. In particular, we identify the regimes in which appreciable vorticity can be shed from the boundary layer to the bulk flow. © 2014 Cambridge University Press.

Capillary and viscous perturbations to Helmholtz flows

KAUST Repository

Moore, M. R.

2014-02-21

Inspired by recent calculations by Thoraval et al. (Phys. Rev. Lett., vol. 108, 2012, p. 264506) relating to droplet impact, this paper presents an analysis of the perturbations to the free surface caused by small surface tension and viscosity in steady Helmholtz flows. In particular, we identify the regimes in which appreciable vorticity can be shed from the boundary layer to the bulk flow. © 2014 Cambridge University Press.

Perturbations of higher-dimensional spacetimes

Energy Technology Data Exchange (ETDEWEB)

Durkee, Mark; Reall, Harvey S, E-mail: M.N.Durkee@damtp.cam.ac.uk, E-mail: H.S.Reall@damtp.cam.ac.uk [DAMTP, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Road, Cambridge, CB3 0WA (United Kingdom)

2011-02-07

We discuss linearized gravitational perturbations of higher-dimensional spacetimes. For algebraically special spacetimes (e.g. Myers-Perry black holes), we show that there exist local gauge invariant quantities linear in the metric perturbation. These are the higher-dimensional generalizations of the 4D Newman-Penrose scalars that (in an algebraically special vacuum spacetime) satisfy decoupled equations of motion. We show that decoupling occurs in more than four dimensions if, and only if, the spacetime admits a null geodesic congruence with vanishing expansion, rotation and shear. Decoupling of electromagnetic perturbations occurs under the same conditions. Although these conditions are not satisfied in black hole spacetimes, they are satisfied in the near-horizon geometry of an extreme black hole.

Application of linear and higher perturbation theory in reactor physics

International Nuclear Information System (INIS)

Woerner, D.

1978-01-01

For small perturbations in the material composition of a reactor according to the first approximation of perturbation theory the eigenvalue perturbation is proportional to the perturbation of the system. This assumption is true for the neutron flux not influenced by the perturbance. The two-dimensional code LINESTO developed for such problems in this paper on the basis of diffusion theory determines the relative change of the multiplication constant. For perturbations varying the neutron flux in the space of energy and position the eigenvalue perturbation is also influenced by this changed neutron flux. In such cases linear perturbation theory yields larger errors. Starting from the methods of calculus of variations there is additionally developed in this paper a perturbation method of calculation permitting in a quick and simple manner to assess the influence of flux perturbation on the eigenvalue perturbation. While the source of perturbations is evaluated in isotropic approximation of diffusion theory the associated inhomogeneous equation may be used to determine the flux perturbation by means of diffusion or transport theory. Possibilities of application and limitations of this method are studied in further systematic investigations on local perturbations. It is shown that with the integrated code system developed in this paper a number of local perturbations may be checked requiring little computing time. With it flux perturbations in first approximation and perturbations of the multiplication constant in second approximation can be evaluated. (orig./RW) [de

't Hooft loops and perturbation theory

CERN Document Server

De Forcrand, Philippe; Noth, D; Forcrand, Philippe de; Lucini, Biagio; Noth, David

2005-01-01

We show that high-temperature perturbation theory describes extremely well the area law of SU(N) spatial 't Hooft loops, or equivalently the tension of the interface between different Z_N vacua in the deconfined phase. For SU(2), the disagreement between Monte Carlo data and lattice perturbation theory for sigma(T)/T^2 is less than 2%, down to temperatures O(10) T_c. For SU(N), N>3, the ratios of interface tensions, (sigma_k/sigma_1)(T), agree with perturbation theory, which predicts tiny deviations from the ratio of Casimirs, down to nearly T_c. In contrast, individual tensions differ markedly from the perturbative expression. In all cases, the required precision Monte Carlo measurements are made possible by a simple but powerful modification of the 'snake' algorithm.

Holding a handle for balance during continuous postural perturbations – immediate and transitionary effects on whole body posture

Directory of Open Access Journals (Sweden)

Jernej Camernik

2016-09-01

Full Text Available When balance is exposed to perturbations, hand contacts are often used to assist postural control. We investigated the immediate and the transitionary effects of supportive hand contacts during continuous anteroposterior perturbations of stance by automated waist-pulls. Ten young adults were perturbed for five minutes and required to maintain balance by holding to a stationary, shoulder-high handle and following its removal. Centre of pressure (COP displacement, hip, knee, and ankle angles, leg and trunk muscle activity and handle contact forces were acquired. The analysis of results show that COP excursions are significantly smaller when the subjects utilize supportive hand contact and that the displacement of COP is strongly correlated to the perturbation force and significantly larger in the anterior than posterior direction. Regression analysis of hand forces revealed that subjects utilized the hand support significantly more during the posterior than anterior perturbations. Moreover, kinematical analysis showed that utilization of supportive hand contacts alters posture of the whole body and that postural readjustments after the release of the handle occur at different time scales in the hip, knee, and ankle joints. Overall, our findings show that supportive hand contacts are efficiently used for balance control during continuous postural perturbations and that utilization of a handle has significant immediate and transitionary effects on whole body posture.

Propagation of Ion Acoustic Perturbations

DEFF Research Database (Denmark)

Pécseli, Hans

1975-01-01

Equations describing the propagation of ion acoustic perturbations are considered, using the assumption that the electrons are Boltzman distributed and isothermal at all times. Quasi-neutrality is also considered.......Equations describing the propagation of ion acoustic perturbations are considered, using the assumption that the electrons are Boltzman distributed and isothermal at all times. Quasi-neutrality is also considered....

Perturbation based Monte Carlo criticality search in density, enrichment and concentration

International Nuclear Information System (INIS)

Li, Zeguang; Wang, Kan; Deng, Jingkang

2015-01-01

Highlights: • A new perturbation based Monte Carlo criticality search method is proposed. • The method could get accurate results with only one individual criticality run. • The method is used to solve density, enrichment and concentration search problems. • Results show the feasibility and good performances of this method. • The relationship between results’ accuracy and perturbation order is discussed. - Abstract: Criticality search is a very important aspect in reactor physics analysis. Due to the advantages of Monte Carlo method and the development of computer technologies, Monte Carlo criticality search is becoming more and more necessary and feasible. Existing Monte Carlo criticality search methods need large amount of individual criticality runs and may have unstable results because of the uncertainties of criticality results. In this paper, a new perturbation based Monte Carlo criticality search method is proposed and discussed. This method only needs one individual criticality calculation with perturbation tallies to estimate k eff changing function using initial k eff and differential coefficients results, and solves polynomial equations to get the criticality search results. The new perturbation based Monte Carlo criticality search method is implemented in the Monte Carlo code RMC, and criticality search problems in density, enrichment and concentration are taken out. Results show that this method is quite inspiring in accuracy and efficiency, and has advantages compared with other criticality search methods

Perturbation Method of Analysis Applied to Substitution Measurements of Buckling

Energy Technology Data Exchange (ETDEWEB)

Persson, Rolf

1966-11-15

Calculations with two-group perturbation theory on substitution experiments with homogenized regions show that a condensation of the results into a one-group formula is possible, provided that a transition region is introduced in a proper way. In heterogeneous cores the transition region comes in as a consequence of a new cell concept. By making use of progressive substitutions the properties of the transition region can be regarded as fitting parameters in the evaluation procedure. The thickness of the region is approximately equal to the sum of 1/(1/{tau} + 1/L{sup 2}){sup 1/2} for the test and reference regions. Consequently a region where L{sup 2} >> {tau}, e.g. D{sub 2}O, contributes with {radical}{tau} to the thickness. In cores where {tau} >> L{sup 2} , e.g. H{sub 2}O assemblies, the thickness of the transition region is determined by L. Experiments on rod lattices in D{sub 2}O and on test regions of D{sub 2}O alone (where B{sup 2} = - 1/L{sup 2} ) are analysed. The lattice measurements, where the pitches differed by a factor of {radical}2, gave excellent results, whereas the determination of the diffusion length in D{sub 2}O by this method was not quite successful. Even regions containing only one test element can be used in a meaningful way in the analysis.

EDITORIAL: Non-linear and non-Gaussian cosmological perturbations Non-linear and non-Gaussian cosmological perturbations

Science.gov (United States)

Sasaki, Misao; Wands, David

2010-06-01

In recent years there has been a resurgence of interest in the study of non-linear perturbations of cosmological models. This has been the result of both theoretical developments and observational advances. New theoretical challenges arise at second and higher order due to mode coupling and the need to develop new gauge-invariant variables beyond first order. In particular, non-linear interactions lead to deviations from a Gaussian distribution of primordial perturbations even if initial vacuum fluctuations are exactly Gaussian. These non-Gaussianities provide an important probe of models for the origin of structure in the very early universe. We now have a detailed picture of the primordial distribution of matter from surveys of the cosmic microwave background, notably NASA's WMAP satellite. The situation will continue to improve with future data from the ESA Planck satellite launched in 2009. To fully exploit these data cosmologists need to extend non-linear cosmological perturbation theory beyond the linear theory that has previously been sufficient on cosmological scales. Another recent development has been the realization that large-scale structure, revealed in high-redshift galaxy surveys, could also be sensitive to non-linearities in the primordial curvature perturbation. This focus section brings together a collection of invited papers which explore several topical issues in this subject. We hope it will be of interest to theoretical physicists and astrophysicists alike interested in understanding and interpreting recent developments in cosmological perturbation theory and models of the early universe. Of course it is only an incomplete snapshot of a rapidly developing field and we hope the reader will be inspired to read further work on the subject and, perhaps, fill in some of the missing pieces. This focus section is dedicated to the memory of Lev Kofman (1957-2009), an enthusiastic pioneer of inflationary cosmology and non-Gaussian perturbations.

Formation of an intermolecular charge-transfer compound in UHV codeposited tetramethoxypyrene and tetracyanoquinodimethane

DEFF Research Database (Denmark)

Medjanik, K.; Perkert, S.; Naghavi, S.

2010-01-01

Ultrahigh vacuum (UHV)-deposited films of the mixed phase of tetramethoxypyrene and tetracyanoquinodimethane (TMP -TCNQ ) on gold have been studied using ultraviolet photoelectron spectroscopy (UPS), x-ray diffraction (XRD), infrared (IR) spectroscopy, and scanning tunneling spectroscopy (STS......). The formation of an intermolecular charge-transfer (CT) compound is evident from the appearance of new reflexes in XRD (d =0.894nm and d =0.677nm). A softening of the CN stretching vibration (redshift by 7 cm⊃-1) of TCNQ is visible in the IR spectra, being indicative of a CT on the order of 0.3e from TMP...

Perturbation methods for power and reactivity reconstruction

International Nuclear Information System (INIS)

Palmiotti, G.; Salvatores, M.; Estiot, J.C.; Broccoli, U.; Bruna, G.; Gomit, J.M.

1987-01-01

This paper deals with recent developments and applications in perturbation methods. Two types of methods are used. The first one is an explicit method, which allows the explicit reconstruction of a perturbed flux using a linear combination of a library of functions. In our application, these functions are the harmonics (i.e. the high order eigenfunctions of the system). The second type is based on the Generalized Perturbation Theory GPT and needs the calculation of an importance function for each integral parameter of interest. Recent developments of a particularly useful high order formulation allows to obtain satisfactory results also for very large perturbations

On adiabatic perturbations in the ekpyrotic scenario

International Nuclear Information System (INIS)

Linde, A.; Mukhanov, V.; Vikman, A.

2010-01-01

In a recent paper, Khoury and Steinhardt proposed a way to generate adiabatic cosmological perturbations with a nearly flat spectrum in a contracting Universe. To produce these perturbations they used a regime in which the equation of state exponentially rapidly changed during a short time interval. Leaving aside the singularity problem and the difficult question about the possibility to transmit these perturbations from a contracting Universe to the expanding phase, we will show that the methods used in Khoury are inapplicable for the description of the cosmological evolution and of the process of generation of perturbations in this scenario

Application of the homotopy perturbation method and the homotopy analysis method for the dynamics of tobacco use and relapse

Directory of Open Access Journals (Sweden)

Anant Kant Shukla

2014-11-01

Full Text Available We obtain approximate analytical solutions of two mathematical models of the dynamics of tobacco use and relapse including peer pressure using the homotopy perturbation method (HPM and the homotopy analysis method (HAM. To enlarge the domain of convergence we apply the Padé approximation to the HPM and HAM series solutions. We show graphically that the results obtained by both methods are very accurate in comparison with the numerical solution for a period of 30 years.

Dissipative exciton transfer in donor-bridge-acceptor systems: numerical renormalization group calculation of equilibrium properties

Energy Technology Data Exchange (ETDEWEB)

Tornow, Sabine [Theoretische Physik III, Elektronische Korrelationen und Magnetismus, Universitaet Augsburg, 86135 Augsburg (Germany); Tong, Ning-Hua [Institut fuer Theorie der Kondensierten Materie, Universitaet Karlsruhe, 76128 Karlsruhe (Germany); Bulla, Ralf [Theoretische Physik III, Elektronische Korrelationen und Magnetismus, Universitaet Augsburg, 86135 Augsburg (Germany)

2006-07-05

We present a detailed model study of exciton transfer processes in donor-bridge-acceptor (DBA) systems. Using a model which includes the intermolecular Coulomb interaction and the coupling to a dissipative environment we calculate the phase diagram, the absorption spectrum as well as dynamic equilibrium properties with the numerical renormalization group. This method is non-perturbative and therefore allows one to cover the full parameter space, especially the case when the intermolecular Coulomb interaction is of the same order as the coupling to the environment and perturbation theory cannot be applied. For DBA systems with up to six sites we found a transition to the localized phase (self-trapping) depending on the coupling to the dissipative environment. We discuss various criteria which favour delocalized exciton transfer.

Dissipative exciton transfer in donor-bridge-acceptor systems: numerical renormalization group calculation of equilibrium properties.

Science.gov (United States)

Tornow, Sabine; Tong, Ning-Hua; Bulla, Ralf

2006-07-05

We present a detailed model study of exciton transfer processes in donor-bridge-acceptor (DBA) systems. Using a model which includes the intermolecular Coulomb interaction and the coupling to a dissipative environment we calculate the phase diagram, the absorption spectrum as well as dynamic equilibrium properties with the numerical renormalization group. This method is non-perturbative and therefore allows one to cover the full parameter space, especially the case when the intermolecular Coulomb interaction is of the same order as the coupling to the environment and perturbation theory cannot be applied. For DBA systems with up to six sites we found a transition to the localized phase (self-trapping) depending on the coupling to the dissipative environment. We discuss various criteria which favour delocalized exciton transfer.

Analytic continuation in perturbative QCD

International Nuclear Information System (INIS)

Caprini, Irinel

2002-01-01

We discuss some attempts to improve standard perturbative expansion in QCD by using the analytic continuation in the momentum and the Borel complex planes. We first analyse the momentum-plane analyticity properties of the Borel-summed Green functions in perturbative QCD and the connection between the Landau singularities and the infrared renormalons. By using the analytic continuation in the Borel complex plane, we propose a new perturbative series replacing the standard expansion in powers of the normalized coupling constant a. The new expansion functions have branch point and essential singularities at the origin of the complex a-plane and divergent Taylor expansions in powers of a. On the other hand the modified expansion of the QCD correlators is convergent under rather conservative conditions. (author)

Massive states in chiral perturbation theory

Energy Technology Data Exchange (ETDEWEB)

Mallik, S [Saha Inst. of Nuclear Physics, Calcutta (India)

1995-08-01

It is shown that the chiral nonanalytic terms generated by {Delta}{sub 33} resonance in the nucleon self-energy is reproduced in chiral perturbation theory by perturbing appropriate local operators contained in the pion-nucleon effective Lagrangian itself. (orig.)

Perturbation of coupling matrices and its effect on the synchronizability in arrays of coupled chaotic systems

International Nuclear Information System (INIS)

Wu, C.W.

2003-01-01

In a recent paper, wavelet analysis is used to perturb the coupling matrix in an array of identical chaotic systems in order to improve its synchronization. When the coupling matrix is symmetric, the synchronization criterion is determined by the second smallest eigenvalue λ 2 of the coupling matrix and the problem is reduced to studying how λ 2 of the coupling matrix changes with perturbation. In the aforementioned paper, a small percentage of the wavelet coefficients are modified. However, this results in a perturbed matrix where every element is modified and nonzero. The purpose of this Letter is to present some results on the change of λ 2 due to perturbation. In particular, we show that as the number of systems n→∞, perturbations which only add local coupling will not change λ 2 . On the other hand, we show that there exists perturbations which modify an arbitrarily small percentage of matrix elements, each of which is changed by an arbitrarily small amount and yet can make λ 2 arbitrarily large. These results give conditions on what the perturbation should be in order to improve the synchronizability in an array of coupled chaotic systems. This analysis allows us to justify and explain some of the synchronization phenomena observed in a recently studied network where random coupling is added to a locally connected array. We propose to classify various classes of coupling matrices such as small world networks and scale free networks according to their synchronizability in the limit. Finally, we briefly discuss the case of time-varying coupling

Infrared, diode laser spectroscopy of the Ar--N2O complex: Observation of the intermolecular bending mode in combination with the highest frequency intramolecular stretching mode

International Nuclear Information System (INIS)

Hu, T.A.; Chappell, E.L.; Sharpe, S.W.

1993-01-01

Rotationally resolved vibrational spectra consisting of a-type transitions have been observed for the low-frequency, intermolecular bending mode in combination with the highest frequency, intramolecular stretching mode of Ar--N 2 O. Analysis of the spectral data places the origin of the combination band at 2256.1 cm -1 while the origin of the intramolecular stretching fundamental is at 2223.9 cm -1 . The difference between these two origins is approximately 32.2 cm -1 and agrees well with our calculated frequency of 31.5 cm -1 for the intermolecular bending mode, which was obtained by analysis of the centrifugal distortion constants. In addition, argon--nitrous oxide exhibits an anomalously large inertial defect of 10.96 amu A 2 in the combination state. This indicates a breakdown in the assumption of separation between vibration and rotation. While much of the inertial defect in the ground state can be accounted for by including Coriolis interactions, that occurring in the combination state is only partially accounted for by a similar analysis. Small, but significant changes, are observed in both the radial and angular parameters for Ar--N 2 O when going from the ground to the combination state, indicating large amplitude motion. The combination band is approximately 200 times less intense than the high-frequency, stretching fundamental of Ar--N 2 O. In addition, over 400 new rovibrational transitions are assigned to the previously observed 1 0 1 intramolecular stretching fundamental of the complex, and the subsequent rotational analysis is found to be in close agreement with earlier studies. Data were taken on a newly built, rapid-scan, diode laser spectrometer that incorporates a 12 cmx200 μm pulsed slit-expansion nozzle

Crystal structures and intermolecular interactions of two novel antioxidant triazolyl-benzimidazole compounds

International Nuclear Information System (INIS)

Karayel, A.; Özbey, S.; Ayhan-Kılcıgil, G.; Kuş, C.

2015-01-01

The crystal structures of 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(3-fluorophenyl)-2, 4-dihydro-[1,2,4]-triazole-3-thione (G6C) and 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(2-methylphenyl)-2, 4-dihydro-[1,2,4]-triazole-3-thione (G4C) have been determined by single-crystal X-ray diffraction. Benzimidazole ring systems in both molecules are planar. The triazole part is almost perpendicular to the phenyl and the benzimidazole parts of the molecules in order to avoid steric interactions between the rings. The crystal structures are stabilized by intermolecular hydrogen bonds between the amino group of the triazole and the nitrogen atom of benzimidazole of a neighboring molecule

Perturbation Theory for Open Two-Level Nonlinear Quantum Systems

International Nuclear Information System (INIS)

Zhang Zhijie; Jiang Dongguang; Wang Wei

2011-01-01

Perturbation theory is an important tool in quantum mechanics. In this paper, we extend the traditional perturbation theory to open nonlinear two-level systems, treating decoherence parameter γ as a perturbation. By this virtue, we give a perturbative solution to the master equation, which describes a nonlinear open quantum system. The results show that for small decoherence rate γ, the ratio of the nonlinear rate C to the tunneling coefficient V (i.e., r = C/V) determines the validity of the perturbation theory. For small ratio r, the perturbation theory is valid, otherwise it yields wrong results. (general)

Photoinduced intermolecular electron transfer and off-resonance Raman characteristics of Rhodamine 101/N,N-diethylaniline

Energy Technology Data Exchange (ETDEWEB)

Jiang, Li-lin [Department of Physics, Harbin Institute of Technology, Harbin 150001 (China); School of Mechanical and Electronic Engineering, Hezhou University, Hezhou 542800 (China); Liu, Wei-long; Song, Yun-fei; He, Xing; Wang, Yang; Wang, Chang; Wu, Hong-lin [Department of Physics, Harbin Institute of Technology, Harbin 150001 (China); Yang, Fang [National Key Laboratory of Science and Technology on Tunable Laser, Department of Optoelectronics Information Science Technology, Harbin Institute of Technology, Harbin 150001 (China); Yang, Yan-qiang, E-mail: yqyang@hit.edu.cn [Department of Physics, Harbin Institute of Technology, Harbin 150001 (China); National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, Sichuan (China)

2014-01-31

Highlights: • Mechanism of PIET reaction process for the Rh101{sup +}/DEA system is investigated. • The significant geometrical changes of the charge–transfer complex are explained. • Forward Electron transfer from DEA to Rh101{sup +∗} occurs with lifetime of 425–560 fs. • Backward electron transfer occurs with a time constant of 46.16–51.40 ps. • Intramolecular vibrational relaxation occurs with lifetime of 2.77–5.39 ps. - Abstract: The ultrafast photoinduced intermolecular electron transfer (PIET) reaction of Rhodamine 101 (Rh101{sup +}) in N,N-diethylaniline (DEA) was investigated using off-resonance Raman, femtosecond time-resolved multiplex transient grating (TG) and transient absorption (TA) spectroscopies. The Raman spectra indicate that the C=C stretching vibration of the chromophore aromatic ring is more sensitive to ET compared with the C-C stretching mode. The ultrafast photoinduced intermolecular forward ET (FET) from DEA to Rh101{sup +∗} occurs on a time scale of τ{sub FET} = 425–560 fs. The backward ET (BET) occurs in the inverted region with a time constant of τ{sub BET} = 46.16–51.40 ps. The intramolecular vibrational relaxation (IVR) process occurs on the excited state potential energy surface with the time constant of τ{sub IVR} = 2.77–5.39 ps.

Effect of intermolecular dipole-dipole interactions on interfacial supramolecular structures of C3-symmetric hexa-peri-hexabenzocoronene derivatives.

Science.gov (United States)

Mu, Zhongcheng; Shao, Qi; Ye, Jun; Zeng, Zebing; Zhao, Yang; Hng, Huey Hoon; Boey, Freddy Yin Chiang; Wu, Jishan; Chen, Xiaodong

2011-02-15

Two-dimensional (2D) supramolecular assemblies of a series of novel C(3)-symmetric hexa-peri-hexabenzocoronene (HBC) derivatives bearing different substituents adsorbed on highly oriented pyrolytic graphite were studied by using scanning tunneling microscopy at a solid-liquid interface. It was found that the intermolecular dipole-dipole interactions play a critical role in controlling the interfacial supramolecular assembly of these C(3)-symmetric HBC derivatives at the solid-liquid interface. The HBC molecule bearing three -CF(3) groups could form 2D honeycomb structures because of antiparallel dipole-dipole interactions, whereas HBC molecules bearing three -CN or -NO(2) groups could form hexagonal superstructures because of a special trimeric arrangement induced by dipole-dipole interactions and weak hydrogen bonding interactions ([C-H···NC-] or [C-H···O(2)N-]). Molecular mechanics and dynamics simulations were performed to reveal the physics behind the 2D structures as well as detailed functional group interactions. This work provides an example of how intermolecular dipole-dipole interactions could enable fine control over the self-assembly of disklike π-conjugated molecules.

Variance analysis of the Monte Carlo perturbation source method in inhomogeneous linear particle transport problems. Derivation of formulae

International Nuclear Information System (INIS)

Noack, K.

1981-01-01

The perturbation source method is used in the Monte Carlo method in calculating small effects in a particle field. It offers primising possibilities for introducing positive correlation between subtracting estimates even in the cases where other methods fail, in the case of geometrical variations of a given arrangement. The perturbation source method is formulated on the basis of integral equations for the particle fields. The formulae for the second moment of the difference of events are derived. Explicity a certain class of transport games and different procedures for generating the so-called perturbation particles are considered [ru

Performance analysis of ‘Perturb and Observe’ and ‘Incremental Conductance’ MPPT algorithms for PV system

Science.gov (United States)

Lodhi, Ehtisham; Lodhi, Zeeshan; Noman Shafqat, Rana; Chen, Fieda

2017-07-01

Photovoltaic (PV) system usually employed The Maximum power point tracking (MPPT) techniques for increasing its efficiency. The performance of the PV system perhaps boosts by controlling at its apex point of power, in this way maximal power can be given to load. The proficiency of a PV system usually depends upon irradiance, temperature and array architecture. PV array shows a non-linear style for V-I curve and maximal power point on V-P curve also varies with changing environmental conditions. MPPT methods grantees that a PV module is regulated at reference voltage and to produce entire usage of the maximal output power. This paper gives analysis between two widely employed Perturb and Observe (P&O) and Incremental Conductance (INC) MPPT techniques. Their performance is evaluated and compared through theoretical analysis and digital simulation on the basis of response time and efficiency under varying irradiance and temperature condition using Matlab/Simulink.

Dielectric behaviour and intermolecular association between L(+) ascorbic acid and ethanol

International Nuclear Information System (INIS)

Rudyk, R.A.; Torres, M.C.; Acuna Molina, M.A.

1990-01-01

In order to determine the dipole moment of L(+) ascorbic acid and the relation to its structure the experimental variations of permitivities, refractive indices and specific volumes of a series of dilute ethanolic solutions at 25 deg C were examined. The average moment (μ) using Buckingham equation was found to be 5,58 D considering the spherical approximation and 7,81 D if the ellipsoidal form factor was considered. The calculated μ value through vectorial addition was 4,98 D. The solute partial molal volume in the studied range was calculated to be 94,73 cm 3 instead of the theoretical value of 106,71 cm 3 . Both discrepancies are attributed to intermolecular solute-solvent interactions. A possible electronic displacement which favours hydrogen bonding with the solvent is postulated. (Author) [es

Very high order lattice perturbation theory for Wilson loops

International Nuclear Information System (INIS)

Horsley, R.

2010-10-01

We calculate perturbativeWilson loops of various sizes up to loop order n=20 at different lattice sizes for pure plaquette and tree-level improved Symanzik gauge theories using the technique of Numerical Stochastic Perturbation Theory. This allows us to investigate the behavior of the perturbative series at high orders. We observe differences in the behavior of perturbative coefficients as a function of the loop order. Up to n=20 we do not see evidence for the often assumed factorial growth of the coefficients. Based on the observed behavior we sum this series in a model with hypergeometric functions. Alternatively we estimate the series in boosted perturbation theory. Subtracting the estimated perturbative series for the average plaquette from the non-perturbative Monte Carlo result we estimate the gluon condensate. (orig.)

Odd-parity perturbations of the self-similar LTB spacetime

Energy Technology Data Exchange (ETDEWEB)

Duffy, Emily M; Nolan, Brien C, E-mail: emilymargaret.duffy27@mail.dcu.ie, E-mail: brien.nolan@dcu.ie [School of Mathematical Sciences, Dublin City University, Glasnevin, Dublin 9 (Ireland)

2011-05-21

We consider the behaviour of odd-parity perturbations of those self-similar LemaItre-Tolman-Bondi spacetimes which admit a naked singularity. We find that a perturbation which evolves from initially regular data remains finite on the Cauchy horizon. Finiteness is demonstrated by considering the behaviour of suitable energy norms of the perturbation (and pointwise values of these quantities) on natural spacelike hypersurfaces. This result holds for a general choice of initial data and initial data surface. Finally, we examine the perturbed Weyl scalars in order to provide a physical interpretation of our results. Taken on its own, this result does not support cosmic censorship; however, a full perturbation of this spacetime would include even-parity perturbations, so we cannot conclude that this spacetime is stable to all linear perturbations.

A higher order depletion perturbation theory with application to in-core fuel management optimization

International Nuclear Information System (INIS)

Kropaczek, D.J.; Turinsky, P.J.

1990-01-01

Perturbation techniques utilized in reactor analysis have recently been applied in the solution of the in-core nuclear fuel management optimization problem. The use of such methods is motivated by the need to evaluate many times over, the core physics characteristics of loading pattern solutions obtained through an optimization process, which is typically iterative. Perturbation theory provides an efficient alternative to the prohibitively expensive, repetitive solutions of the system few-group neutron diffusion equations required in solving the fuel placement problem. A primary concern in the use of such methods is the control of perturbation errors arising during the fuel shuffling process. First-order accurate models inevitably resort to undue restriction of fuel movement during the optimization process to control these errors. Higher order perturbation theory models have the potential to overcome such limitations, which may result in the identification of local versus global optima. An accurate, computationally efficient reactor physics model based on higher order perturbation theory and geared toward the needs of large-scale in-core fuel management optimization is presented in this paper

Brain functional BOLD perturbation modelling for forward fMRI and inverse mapping

Science.gov (United States)

Robinson, Jennifer; Calhoun, Vince

2018-01-01

Purpose To computationally separate dynamic brain functional BOLD responses from static background in a brain functional activity for forward fMRI signal analysis and inverse mapping. Methods A brain functional activity is represented in terms of magnetic source by a perturbation model: χ = χ0 +δχ, with δχ for BOLD magnetic perturbations and χ0 for background. A brain fMRI experiment produces a timeseries of complex-valued images (T2* images), whereby we extract the BOLD phase signals (denoted by δP) by a complex division. By solving an inverse problem, we reconstruct the BOLD δχ dataset from the δP dataset, and the brain χ distribution from a (unwrapped) T2* phase image. Given a 4D dataset of task BOLD fMRI, we implement brain functional mapping by temporal correlation analysis. Results Through a high-field (7T) and high-resolution (0.5mm in plane) task fMRI experiment, we demonstrated in detail the BOLD perturbation model for fMRI phase signal separation (P + δP) and reconstructing intrinsic brain magnetic source (χ and δχ). We also provided to a low-field (3T) and low-resolution (2mm) task fMRI experiment in support of single-subject fMRI study. Our experiments show that the δχ-depicted functional map reveals bidirectional BOLD χ perturbations during the task performance. Conclusions The BOLD perturbation model allows us to separate fMRI phase signal (by complex division) and to perform inverse mapping for pure BOLD δχ reconstruction for intrinsic functional χ mapping. The full brain χ reconstruction (from unwrapped fMRI phase) provides a new brain tissue image that allows to scrutinize the brain tissue idiosyncrasy for the pure BOLD δχ response through an automatic function/structure co-localization. PMID:29351339

Brain functional BOLD perturbation modelling for forward fMRI and inverse mapping.

Science.gov (United States)

Chen, Zikuan; Robinson, Jennifer; Calhoun, Vince

2018-01-01

To computationally separate dynamic brain functional BOLD responses from static background in a brain functional activity for forward fMRI signal analysis and inverse mapping. A brain functional activity is represented in terms of magnetic source by a perturbation model: χ = χ0 +δχ, with δχ for BOLD magnetic perturbations and χ0 for background. A brain fMRI experiment produces a timeseries of complex-valued images (T2* images), whereby we extract the BOLD phase signals (denoted by δP) by a complex division. By solving an inverse problem, we reconstruct the BOLD δχ dataset from the δP dataset, and the brain χ distribution from a (unwrapped) T2* phase image. Given a 4D dataset of task BOLD fMRI, we implement brain functional mapping by temporal correlation analysis. Through a high-field (7T) and high-resolution (0.5mm in plane) task fMRI experiment, we demonstrated in detail the BOLD perturbation model for fMRI phase signal separation (P + δP) and reconstructing intrinsic brain magnetic source (χ and δχ). We also provided to a low-field (3T) and low-resolution (2mm) task fMRI experiment in support of single-subject fMRI study. Our experiments show that the δχ-depicted functional map reveals bidirectional BOLD χ perturbations during the task performance. The BOLD perturbation model allows us to separate fMRI phase signal (by complex division) and to perform inverse mapping for pure BOLD δχ reconstruction for intrinsic functional χ mapping. The full brain χ reconstruction (from unwrapped fMRI phase) provides a new brain tissue image that allows to scrutinize the brain tissue idiosyncrasy for the pure BOLD δχ response through an automatic function/structure co-localization.

Solitonic Integrable Perturbations of Parafermionic Theories

CERN Document Server

Fernández-Pousa, C R; Hollowood, Timothy J; Miramontes, J L

1997-01-01

The quantum integrability of a class of massive perturbations of the parafermionic conformal field theories associated to compact Lie groups is established by showing that they have quantum conserved densities of scale dimension 2 and 3. These theories are integrable for any value of a continuous vector coupling constant, and they generalize the perturbation of the minimal parafermionic models by their first thermal operator. The classical equations-of-motion of these perturbed theories are the non-abelian affine Toda equations which admit (charged) soliton solutions whose semi-classical quantization is expected to permit the identification of the exact S-matrix of the theory.

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

Energy Technology Data Exchange (ETDEWEB)

Christensen, Anders S., E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu; Cui, Qiang, E-mail: andersx@chem.wisc.edu, E-mail: cui@chem.wisc.edu [Department of Chemistry, University of Wisconsin-Madison, 1101 University Ave., Madison, Wisconsin 53706 (United States); Elstner, Marcus [Theoretische Chemische Biologie, Universität Karlsruhe, Kaiserstr. 12, 76131 Karlsruhe (Germany)

2015-08-28

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.

Cosmological perturbations in the new Higgs inflation

Energy Technology Data Exchange (ETDEWEB)

Germani, Cristiano [Arnold Sommerfeld Center, Ludwig-Maximilians-University, Theresienstr, 37 80333 Muenchen (Germany); Kehagias, Alex, E-mail: cristiano.germani@lmu.de, E-mail: kehagias@central.ntua.gr [Physics Division, National Technical University of Athens, 15780 Zografou Campus, Athens (Greece)

2010-05-01

We study the cosmological perturbations created during the New Higgs inflationary phase. In the New Higgs Inflation, the Higgs boson is kinetically coupled to the Einstein tensor and only three perturbative degrees of freedom, a scalar and two tensorial (gravitational waves), propagate during Inflation. Scalar perturbations are found to match the latest WMAP-7yrs data within Standard Model Higgs parameters. Primordial gravitational waves also, although propagating with superluminal speed, are consistent with present data. Finally, we estimate the values of the parameter of the New Higgs Inflation in relation to the Higgs mass, the spectral index and amplitude of the primordial scalar perturbations showing that the unitarity bound of the theory is not violated.

Inflationary perturbations in anisotropic, shear-free universes

International Nuclear Information System (INIS)

Pereira, Thiago S.; Carneiro, Saulo; Marugan, Guillermo A. Mena

2012-01-01

In this work, the linear and gauge-invariant theory of cosmological perturbations in a class of anisotropic and shear-free spacetimes is developed. After constructing an explicit set of complete eigenfunctions in terms of which perturbations can be expanded, we identify the effective degrees of freedom during a generic slow-roll inflationary phase. These correspond to the anisotropic equivalent of the standard Mukhanov-Sasaki variables. The associated equations of motion present a remarkable resemblance to those found in perturbed Friedmann-Robertson-Walker spacetimes with curvature, apart from the spectrum of the Laplacian, which exhibits the characteristic frequencies of the underlying geometry. In particular, it is found that the perturbations cannot develop arbitrarily large super-Hubble modes

Dynamical generation of non-abelian gauge group via the improved perturbation theory

International Nuclear Information System (INIS)

Kuroki, Tsunehide

2008-01-01

It was suggested that the massive Yang-Mills-Chern-Simons matrix model has three phases and that in one of them a non-Abelian gauge symmetry is dynamically generated. The analysis was at the one-loop level around a classical solution of fuzzy sphere type. We obtain evidences that three phases are indeed realized as nonperturbative vacua by using the improved perturbation theory. It gives a good example that even if we start from a trivial vacuum, the improved perturbation theory around it enables us to observe nontrivial vacua. (author)

Perturbation theory for the effective diffusion constant in a medium of random scatterers

International Nuclear Information System (INIS)

Dean, D S; Drummond, I T; Horgan, R R; Lefevre, A

2004-01-01

We develop perturbation theory and physically motivated resummations of the perturbation theory for the problem of a tracer particle diffusing in a random medium. The random medium contains point scatterers of density ρ uniformly distributed throughout the material. The tracer is a Langevin particle subjected to the quenched random force generated by the scatterers. Via our perturbative analysis, we determine when the random potential can be approximated by a Gaussian random potential. We also develop a self-similar renormalization group approach based on thinning out the scatterers; this scheme is similar to that used with success for diffusion in Gaussian random potentials and agrees with known exact results. To assess the accuracy of this approximation scheme, its predictions are confronted with results obtained by numerical simulation

Intermolecular G-quadruplex structure-based fluorescent DNA detection system.

Science.gov (United States)

Zhou, Hui; Wu, Zai-Sheng; Shen, Guo-Li; Yu, Ru-Qin

2013-03-15

Adopting multi-donors to pair with one acceptor could improve the performance of fluorogenic detection probes. However, common dyes (e.g., fluorescein) in close proximity to each other would self-quench the fluorescence, and the fluorescence is difficult to restore. In this contribution, we constructed a novel "multi-donors-to-one acceptor" fluorescent DNA detection system by means of the intermolecular G-quadruplex (IGQ) structure-based fluorescence signal enhancement combined with the hairpin oligonucleotide. The novel IGQ-hairpin system was characterized using the p53 gene as the model target DNA. The proposed system showed an improved assay performance due to the introduction of IGQ-structure into fluorescent signaling probes, which could inhibit the background fluorescence and increase fluorescence restoration amplitude of fluoresceins upon target DNA hybridization. The proof-of-concept scheme is expected to provide new insight into the potential of G-quadruplex structure and promote the application of fluorescent oligonucleotide probes in fundamental research, diagnosis, and treatment of genetic diseases. Copyright © 2012 Elsevier B.V. All rights reserved.

Perturbation Theory of the Cosmological Log-Density Field

DEFF Research Database (Denmark)

Wang, Xin; Neyrinck, Mark; Szapudi, István

2011-01-01

, motivating an analytic study of it. In this paper, we develop cosmological perturbation theory for the power spectrum of this field. Our formalism is developed in the context of renormalized perturbation theory, which helps to regulate the convergence behavior of the perturbation series, and of the Taylor...

Divergence of perturbation theory in large scale structures

Science.gov (United States)

Pajer, Enrico; van der Woude, Drian

2018-05-01

We make progress towards an analytical understanding of the regime of validity of perturbation theory for large scale structures and the nature of some non-perturbative corrections. We restrict ourselves to 1D gravitational collapse, for which exact solutions before shell crossing are known. We review the convergence of perturbation theory for the power spectrum, recently proven by McQuinn and White [1], and extend it to non-Gaussian initial conditions and the bispectrum. In contrast, we prove that perturbation theory diverges for the real space two-point correlation function and for the probability density function (PDF) of the density averaged in cells and all the cumulants derived from it. We attribute these divergences to the statistical averaging intrinsic to cosmological observables, which, even on very large and "perturbative" scales, gives non-vanishing weight to all extreme fluctuations. Finally, we discuss some general properties of non-perturbative effects in real space and Fourier space.

Application of perturbation theory to sensitivity calculations of PWR type reactor cores using the two-channel model

International Nuclear Information System (INIS)

Oliveira, A.C.J.G. de.

1988-12-01

Sensitivity calculations are very important in design and safety of nuclear reactor cores. Large codes with a great number of physical considerations have been used to perform sensitivity studies. However, these codes need long computation time involving high costs. The perturbation theory has constituted an efficient and economical method to perform sensitivity analysis. The present work is an application of the perturbation theory (matricial formalism) to a simplified model of DNB (Departure from Nucleate Boiling) analysis to perform sensitivity calculations in PWR cores. Expressions to calculate the sensitivity coefficients of enthalpy and coolant velocity with respect to coolant density and hot channel area were developed from the proposed model. The CASNUR.FOR code to evaluate these sensitivity coefficients was written in Fortran. The comparison between results obtained from the matricial formalism of perturbation theory with those obtained directly from the proposed model makes evident the efficiency and potentiality of this perturbation method for nuclear reactor cores sensitivity calculations (author). 23 refs, 4 figs, 7 tabs

Non-hard sphere thermodynamic perturbation theory.

Science.gov (United States)

Zhou, Shiqi

2011-08-21

A non-hard sphere (HS) perturbation scheme, recently advanced by the present author, is elaborated for several technical matters, which are key mathematical details for implementation of the non-HS perturbation scheme in a coupling parameter expansion (CPE) thermodynamic perturbation framework. NVT-Monte Carlo simulation is carried out for a generalized Lennard-Jones (LJ) 2n-n potential to obtain routine thermodynamic quantities such as excess internal energy, pressure, excess chemical potential, excess Helmholtz free energy, and excess constant volume heat capacity. Then, these new simulation data, and available simulation data in literatures about a hard core attractive Yukawa fluid and a Sutherland fluid, are used to test the non-HS CPE 3rd-order thermodynamic perturbation theory (TPT) and give a comparison between the non-HS CPE 3rd-order TPT and other theoretical approaches. It is indicated that the non-HS CPE 3rd-order TPT is superior to other traditional TPT such as van der Waals/HS (vdW/HS), perturbation theory 2 (PT2)/HS, and vdW/Yukawa (vdW/Y) theory or analytical equation of state such as mean spherical approximation (MSA)-equation of state and is at least comparable to several currently the most accurate Ornstein-Zernike integral equation theories. It is discovered that three technical issues, i.e., opening up new bridge function approximation for the reference potential, choosing proper reference potential, and/or using proper thermodynamic route for calculation of f(ex-ref), chiefly decide the quality of the non-HS CPE TPT. Considering that the non-HS perturbation scheme applies for a wide variety of model fluids, and its implementation in the CPE thermodynamic perturbation framework is amenable to high-order truncation, the non-HS CPE 3rd-order or higher order TPT will be more promising once the above-mentioned three technological advances are established. © 2011 American Institute of Physics

Scattering of Ricci scalar perturbations from Schwarzschild black holes in modified gravity

Energy Technology Data Exchange (ETDEWEB)

Sibandze, Dan B.; Goswami, Rituparno; Maharaj, Sunil D.; Nzioki, Anne Marie [University of KwaZulu-Natal, Astrophysics and Cosmology Research Unit, School of Mathematics Statistics and Computer Science, Private Bag X54001, Durban (South Africa); Dunsby, Peter K.S. [University of Cape Town, Department of Mathematics and Applied Mathematics and ACGC, Cape Town (South Africa)

2017-06-15

It has already been shown that the gravitational waves emitted from a Schwarzschild black hole in f(R) gravity have no signatures of the modification of gravity from General Relativity, as the Regge-Wheeler equation remains invariant. In this paper we consider the perturbations of Ricci scalar in a vacuum Schwarzschild spacetime, which is unique to higher order theories of gravity and is absent in General Relativity. We show that the equation that governs these perturbations can be reduced to a Volterra integral equation. We explicitly calculate the reflection coefficients for the Ricci scalar perturbations, when they are scattered by the black hole potential barrier. Our analysis shows that a larger fraction of these Ricci scalar waves are reflected compared to the gravitational waves. This may provide a novel observational signature for fourth order gravity. (orig.)

Locally extracting scalar, vector and tensor modes in cosmological perturbation theory

International Nuclear Information System (INIS)

Clarkson, Chris; Osano, Bob

2011-01-01

Cosmological perturbation theory relies on the decomposition of perturbations into so-called scalar, vector and tensor modes. This decomposition is non-local and depends on unknowable boundary conditions. The non-locality is particularly important at second and higher order because perturbative modes are sourced by products of lower order modes, which must be integrated over all space in order to isolate each mode. However, given a trace-free rank-2 tensor, a locally defined scalar mode may be trivially derived by taking two divergences, which knocks out the vector and tensor degrees of freedom. A similar local differential operation will return a pure vector mode. This means that scalar and vector degrees of freedom have local descriptions. The corresponding local extraction of the tensor mode is unknown however. We give it here. The operators we define are useful for defining gauge-invariant quantities at second order. We perform much of our analysis using an index-free 'vector-calculus' approach which makes manipulating tensor equations considerably simpler. (papers)

Non-perturbative QCD Effects and the Top Mass at the Tevatron

CERN Document Server

Wicke, Daniel

2008-01-01

The modelling of non-perturbative effects is an important part of modern collider physics simulations. In hadron collisions there is some indication that the modelling of the interactions of the beam remnants, the underlying event, may require non-trivial colour reconnection effects to be present. We recently introduced a universally applicable toy model of such reconnections, based on hadronising strings. This model, which has one free parameter, has been implemented in the Pythia event generator. We then considered several parameter sets (`tunes'), constrained by fits to Tevatron minimum-bias data, and determined the sensitivity of a simplified top mass analysis to these effects, in exclusive semi-leptonic top events at the Tevatron. A first attempt at isolating the genuine non-perturbative effects gave an estimate of order +-0.5GeV from non-perturbative uncertainties. The results presented here are an update to the original study and include recent bug fixes of Pythia that influenced the tunings investigat...

Ligand field and intermolecular interactions tuning the magnetic properties of spin-crossover Fe(II) polymer with 4,4′-bipyridine

Energy Technology Data Exchange (ETDEWEB)

Luo, Yang-Hui; Liu, Qing-Ling; Yang, Li-Jing; Ling, Yang; Wang, Wei; Sun, Bai-Wang, E-mail: chmsunbw@seu.edu.cn

2015-02-15

A new spin crossover coordination polymer (SCO-CPs) of Fe(II)-4,4′-bipyridine (4,4′-bipy) family: (Fe(4,4′-bipy){sub 2}(H{sub 2}O){sub 2})·(4,4′-bipy)· 8(H{sub 2}O)·2(ClO{sub 4}) (3), which displays half spin transitions between 100 and 300 K, has been synthesized and structurally characterized. Compound 3 featured with two-dimensional (2-D) grids connected by hydrogen bonds and π…π packing between one-dimensional (1-D) chains, the 2-D grids expand to three-dimensional (3-D) architecture supported by a “S-shaped holder” involving lattice 4-4′-bipy, water molecules and perchlorate anion. We compared 3 with the other two analogous complexes: ((Fe(4,4′-bipy) (H{sub 2}O){sub 2} (NCS){sub 2})·4,4′-bipy, 1 and (Fe(4,4′-bipy){sub 2}(NCS){sub 2})·mSolv, 2) through Hirshfeld surfaces analysis, which revealed that the low ligand field strength (NCS{sup −}) and lone-pair…H contacts contribute to the stabilization of HS (high-spin) state of the Fe(II) ion, while the high ligand field strength (4,4′-bipy) and strong intermolecular contacts (hydrogen bonds and π…π packing interactions) make for the LS (low-spin) state. - Highlights: ●A new member of Fe(||)-4,4′-bipy family has been prepared. ●It displays half spin transitions tuned by ligand field and intermolecular interactions. ●We have made a detailed comparison of this new member with two other analogous complexes.

Perturbations of the Friedmann universe

International Nuclear Information System (INIS)

Novello, M.; Salim, J.M.; Heintzmann, H.

1982-01-01

Correcting and extending previous work by Hawking (1966) and Olson (1976) the complete set of perturbation equations of a Friedmann Universe in the quasi-Maxwellian form is derived and analized. The formalism is then applied to scalar, vector and tensor perturbations of a phenomenological fluid, which is modelled such as to comprise shear and heat flux. Depending on the equation of state of the background it is found that there exist unstable (growing) modes of purely rotational character. It is further found that (to linear order at least) any vortex perturbation is equivalent to a certain heat flux vector. The equation for the gravitational waves are derived in a completely equivalent method as in case of the propagation, in a curved space-time, of electromagnetic waves in a plasma endowed with some definite constitutive relations. (Author) [pt

Motion as perturbation. II. Development of the method for dosimetric analysis of motion effects with fixed-gantry IMRT

Energy Technology Data Exchange (ETDEWEB)

Nelms, Benjamin E. [Canis Lupus LLC, Merrimac, Wisconsin 53561 (United States); Opp, Daniel; Zhang, Geoffrey; Moros, Eduardo; Feygelman, Vladimir, E-mail: vladimir.feygelman@moffitt.org [Department of Radiation Oncology, Moffitt Cancer Center, Tampa, Florida 33612 (United States)

2014-06-15

was 5 s, with the resulting average motion speed of 1.45 cm/s. The motion-perturbed high resolution (2 mm voxel) volumetric dose grids on the MC2 phantom were generated for each beam. From each grid, a coronal dose plane at the detector level was extracted and compared to the corresponding moving MC2 measurement, using gamma analysis with both global (G) and local (L) dose-error normalization. Results: Using the TG-119 criteria of (3%G/3 mm), per beam average gamma analysis passing rates exceeded 95% in all cases. No individual beam had a passing rate below 91%. LDVE correction eliminated systematic disagreement patterns at the beams’ aperture edges. In a representative example, application of LDVE correction improved (2%L/2 mm) gamma analysis passing rate for an IMRT beam from 74% to 98%. Conclusions: The effect of motion on the moving region-of-interest IMRT dose can be estimated with a standard, static phantom QA measurement, provided the motion characteristics are independently known from 4D CT or otherwise. The motion-perturbed absolute dose estimates were validated by the direct planar diode array measurements, and were found to reliably agree with them in a homogeneous phantom.

Influence of Lumbar Muscle Fatigue on Trunk Adaptations during Sudden External Perturbations

Science.gov (United States)

Abboud, Jacques; Nougarou, François; Lardon, Arnaud; Dugas, Claude; Descarreaux, Martin

2016-01-01

Introduction: When the spine is subjected to perturbations, neuromuscular responses such as reflex muscle contractions contribute to the overall balance control and spinal stabilization mechanisms. These responses are influenced by muscle fatigue, which has been shown to trigger changes in muscle recruitment patterns. Neuromuscular adaptations, e.g., attenuation of reflex activation and/or postural oscillations following repeated unexpected external perturbations, have also been described. However, the characterization of these adaptations still remains unclear. Using high-density electromyography (EMG) may help understand how the nervous system chooses to deal with an unknown perturbation in different physiological and/or mechanical perturbation environments. Aim: To characterize trunk neuromuscular adaptations following repeated sudden external perturbations after a back muscle fatigue task using high-density EMG. Methods: Twenty-five healthy participants experienced a series of 15 sudden external perturbations before and after back muscle fatigue. Erector spinae muscle activity was recorded using high-density EMG. Trunk kinematics during perturbation trials were collected using a 3-D motion analysis system. A two-way repeated measure ANOVA was conducted to assess: (1) the adaptation effect across trials; (2) the fatigue effect; and (3) the interaction effect (fatigue × adaptation) for the baseline activity, the reflex latency, the reflex peak and trunk kinematic variables (flexion angle, velocity and time to peak velocity). Muscle activity spatial distribution before and following the fatigue task was also compared using t-tests for dependent samples. Results: An attenuation of muscle reflex peak was observed across perturbation trials before the fatigue task, but not after. The spatial distribution of muscle activity was significantly higher before the fatigue task compared to post-fatigue trials. Baseline activity showed a trend to higher values after muscle

Influence of lumbar muscle fatigue on trunk adaptations during sudden external perturbations

Directory of Open Access Journals (Sweden)

Jacques Abboud

2016-11-01

Full Text Available IntroductionWhen the spine is subjected to perturbations, neuromuscular responses such as reflex muscle contractions contribute to the overall balance control and spinal stabilization mechanisms. These responses are influenced by muscle fatigue, which has been shown to trigger changes in muscle recruitment patterns. Neuromuscular adaptations, e.g. attenuation of reflex activation and/or postural oscillations following repeated unexpected external perturbations, have also been described. However, the characterization of these adaptations still remains unclear. Using high-density electromyography (EMG may help understand how the nervous system chooses to deal with an unknown perturbation in different physiological and/or mechanical perturbation environments. AimTo characterize trunk neuromuscular adaptations following repeated sudden external perturbations after a back muscle fatigue task using high-density EMG.MethodsTwenty-five healthy participants experienced a series of 15 sudden external perturbations before and after back muscle fatigue. Erector spinae muscle activity was recorded using high-density EMG. Trunk kinematics during perturbation trials were collected using a 3-D motion analysis system. A two-way repeated measure ANOVA was conducted to assess 1 the adaptation effect across trials, 2 the fatigue effect, and 3 the interaction effect (fatigue x adaptation for the baseline activity, the reflex latency, the reflex peak and trunk kinematic variables (flexion angle, velocity and time to peak velocity. Muscle activity spatial distribution before and following the fatigue task was also compared using t-tests for dependent samples. ResultsAn attenuation of muscle reflex peak was observed across perturbation trials before the fatigue task, but not after. The spatial distribution of muscle activity was significantly higher before the fatigue task compared to post-fatigue trials. Baseline activity showed a trend to higher values after muscle

Cumulants in perturbation expansions for non-equilibrium field theory

International Nuclear Information System (INIS)

Fauser, R.

1995-11-01

The formulation of perturbation expansions for a quantum field theory of strongly interacting systems in a general non-equilibrium state is discussed. Non-vanishing initial correlations are included in the formulation of the perturbation expansion in terms of cumulants. The cumulants are shown to be the suitable candidate for summing up the perturbation expansion. Also a linked-cluster theorem for the perturbation series with cumulants is presented. Finally a generating functional of the perturbation series with initial correlations is studied. We apply the methods to a simple model of a fermion-boson system. (orig.)

Traffic Perturbation

CERN Multimedia

C. Colloca TS/FM

2004-01-01

TS/FM group informs you that, for the progress of the works at the Prévessin site entrance, some perturbation of the traffic may occur during the week between the 14th and 18th of June for a short duration. Access will be assured at any time. For more information, please contact 160239. C. Colloca TS/FM

Enhanced Multistage Homotopy Perturbation Method: Approximate Solutions of Nonlinear Dynamic Systems

Directory of Open Access Journals (Sweden)

Daniel Olvera

2014-01-01

Full Text Available We introduce a new approach called the enhanced multistage homotopy perturbation method (EMHPM that is based on the homotopy perturbation method (HPM and the usage of time subintervals to find the approximate solution of differential equations with strong nonlinearities. We also study the convergence of our proposed EMHPM approach based on the value of the control parameter h by following the homotopy analysis method (HAM. At the end of the paper, we compare the derived EMHPM approximate solutions of some nonlinear physical systems with their corresponding numerical integration solutions obtained by using the classical fourth order Runge-Kutta method via the amplitude-time response curves.

Mode coupling of Schwarzschild perturbations: Ringdown frequencies

International Nuclear Information System (INIS)

Pazos, Enrique; Brizuela, David; Martin-Garcia, Jose M.; Tiglio, Manuel

2010-01-01

Within linearized perturbation theory, black holes decay to their final stationary state through the well-known spectrum of quasinormal modes. Here we numerically study whether nonlinearities change this picture. For that purpose we study the ringdown frequencies of gauge-invariant second-order gravitational perturbations induced by self-coupling of linearized perturbations of Schwarzschild black holes. We do so through high-accuracy simulations in the time domain of first and second-order Regge-Wheeler-Zerilli type equations, for a variety of initial data sets. We consider first-order even-parity (l=2, m=±2) perturbations and odd-parity (l=2, m=0) ones, and all the multipoles that they generate through self-coupling. For all of them and all the initial data sets considered we find that--in contrast to previous predictions in the literature--the numerical decay frequencies of second-order perturbations are the same ones of linearized theory, and we explain the observed behavior. This would indicate, in particular, that when modeling or searching for ringdown gravitational waves, appropriately including the standard quasinormal modes already takes into account nonlinear effects.

Ab initio intermolecular potential energy surface and thermophysical properties of nitrous oxide.

Science.gov (United States)

Crusius, Johann-Philipp; Hellmann, Robert; Hassel, Egon; Bich, Eckard

2015-06-28

We present an analytical intermolecular potential energy surface (PES) for two rigid nitrous oxide (N2O) molecules derived from high-level quantum-chemical ab initio calculations. Interaction energies for 2018 N2O-N2O configurations were computed utilizing the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory using basis sets up to aug-cc-pVQZ supplemented with bond functions. A site-site potential function with seven sites per N2O molecule was fitted to the pair interaction energies. We validated our PES by computing the second virial coefficient as well as shear viscosity and thermal conductivity in the dilute-gas limit. The values of these properties are substantiated by the best experimental data.

Eigenmode analysis of ballooning perturbations in the inner magnetosphere of the Earth

Directory of Open Access Journals (Sweden)

A. S. Parnowski

2007-06-01

Full Text Available We analyze coupled Alfvén and slow magnetosonic eigenmodes in a dipole geomagnetic field with different ionospheric conductivities in the framework of ideal magnetic hydrodynamics (MHD with finite pressure. We use numerical and, if possible, analytical methods to describe eigenmode frequencies, growth rates and eigenfunctions. The spectrum of Alfvén and slow magnetosonic modes is discrete and equidistant. The frequencies of the first Alfvén and slow magnetosonic eigenmodes are estimated as ~1 Hz and ~1 mHz, respectively. In the case of finite conductivity, periodic and aperiodic modes are separated and their interaction analyzed. It was shown that periodic and aperiodic perturbations can mutually transform into each other. A new flute stability criterion is derived (α~4.25, which is stricter than the Gold criterion (α=20/3. Here, as usual, α=−L/p dp/dL. For flute perturbations, the deviations of transversal displacement from a constant are calculated. An approximation for longitudinal displacement is derived. We determined the position of the main longitudinal peak, which can be responsible for nonlinear structures observed by Freja. An influence of nonlinear terms in pressure is estimated as well.

Generalized perturbation theory for LWR depletion analysis and core design applications

International Nuclear Information System (INIS)

White, J.R.; Frank, B.R.

1986-01-01

A comprehensive time-dependent perturbation theory formulation that includes macroscopic depletion, thermal-hydraulic and poison feedback effects, and a criticality reset mechanism is developed. The methodology is compatible with most current LWR design codes. This new development allows GTP/DTP methods to be used quantitatively in a variety of realistic LWR physics applications that were not possible prior to this work. A GTP-based optimization technique for incore fuel management analyses is addressed as a promising application of the new formulation

Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory

DEFF Research Database (Denmark)

Fromager, Emmanuel; Jensen, Hans Jørgen Aagaard

2011-01-01

Range-separated density-functional theory combines wave function theory for the long-range part of the two-electron interaction with density-functional theory for the short-range part. When describing the long-range interaction with non-variational methods, such as perturbation or coupled......-cluster theories, self-consistency effects are introduced in the density functional part, which for an exact solution requires iterations. They are generally assumed to be small but no detailed study has been performed so far. Here, the authors analyze self-consistency when using Møller-Plesset-type (MP......) perturbation theory for the long range interaction. The lowest-order self-consistency corrections to the wave function and the energy, that enter the perturbation expansions at the second and fourth order, respectively, are both expressed in terms of the one-electron reduced density matrix. The computational...

Nonperturbative Quantum Physics from Low-Order Perturbation Theory.

Science.gov (United States)

Mera, Héctor; Pedersen, Thomas G; Nikolić, Branislav K

2015-10-02

The Stark effect in hydrogen and the cubic anharmonic oscillator furnish examples of quantum systems where the perturbation results in a certain ionization probability by tunneling processes. Accordingly, the perturbed ground-state energy is shifted and broadened, thus acquiring an imaginary part which is considered to be a paradigm of nonperturbative behavior. Here we demonstrate how the low order coefficients of a divergent perturbation series can be used to obtain excellent approximations to both real and imaginary parts of the perturbed ground state eigenenergy. The key is to use analytic continuation functions with a built-in singularity structure within the complex plane of the coupling constant, which is tailored by means of Bender-Wu dispersion relations. In the examples discussed the analytic continuation functions are Gauss hypergeometric functions, which take as input fourth order perturbation theory and return excellent approximations to the complex perturbed eigenvalue. These functions are Borel consistent and dramatically outperform widely used Padé and Borel-Padé approaches, even for rather large values of the coupling constant.

On the existence of perturbed Robertson-Walker universes

International Nuclear Information System (INIS)

D'Eath, P.D.

1976-01-01

Solutions of the full nonlinear field equations of general relativity near the Robertson-Walker universes are examined, together with their relation to linearized perturbations. A method due to Choquet-Bruhat and Deser is used to prove existence theorems for solutions near Robertson-Walker constraint data of the constraint equations on a spacelike hypersurface. These theorems allow one to regard the matter fluctuations as independent quantities, ranging over certain function spaces. In the k=-1 case the existence theory describes perturbations which may vary within uniform bounds throughout space. When k=+1 a modification of the method leads to a theorem which clarifies some unusual features of these constraint perturbations. The k=0 existence theorem refers only to perturbations which die away at large distances. The connection between linearized constraint solutions and solutions of the full constraints is discussed. For k= +- 1 backgrounds, solutions of the linearized constraints are analyzed using transverse-traceless decompositions of symmetric tensors. Finally the time-evolution of perturbed constraint data and the validity of linearized perturbation theory for Robertson-Walker universes are considered

Finite field-dependent symmetries in perturbative quantum gravity

International Nuclear Information System (INIS)

Upadhyay, Sudhaker

2014-01-01

In this paper we discuss the absolutely anticommuting nilpotent symmetries for perturbative quantum gravity in general curved spacetime in linear and non-linear gauges. Further, we analyze the finite field-dependent BRST (FFBRST) transformation for perturbative quantum gravity in general curved spacetime. The FFBRST transformation changes the gauge-fixing and ghost parts of the perturbative quantum gravity within functional integration. However, the operation of such symmetry transformation on the generating functional of perturbative quantum gravity does not affect the theory on physical ground. The FFBRST transformation with appropriate choices of finite BRST parameter connects non-linear Curci–Ferrari and Landau gauges of perturbative quantum gravity. The validity of the results is also established at quantum level using Batalin–Vilkovisky (BV) formulation. -- Highlights: •The perturbative quantum gravity is treated as gauge theory. •BRST and anti-BRST transformations are developed in linear and non-linear gauges. •BRST transformation is generalized by making it finite and field dependent. •Connection between linear and non-linear gauges is established. •Using BV formulation the results are established at quantum level also

High-order perturbations of a spherical collapsing star

International Nuclear Information System (INIS)

Brizuela, David; Martin-Garcia, Jose M.; Sperhake, Ulrich; Kokkotas, Kostas D.

2010-01-01

A formalism to deal with high-order perturbations of a general spherical background was developed in earlier work [D. Brizuela, J. M. Martin-Garcia, and G. A. Mena Marugan, Phys. Rev. D 74, 044039 (2006); D. Brizuela, J. M. Martin-Garcia, and G. A. Mena Marugan, Phys. Rev. D 76, 024004 (2007)]. In this paper, we apply it to the particular case of a perfect fluid background. We have expressed the perturbations of the energy-momentum tensor at any order in terms of the perturbed fluid's pressure, density, and velocity. In general, these expressions are not linear and have sources depending on lower-order perturbations. For the second-order case we make the explicit decomposition of these sources in tensor spherical harmonics. Then, a general procedure is given to evolve the perturbative equations of motions of the perfect fluid for any value of the harmonic label. Finally, with the problem of a spherical collapsing star in mind, we discuss the high-order perturbative matching conditions across a timelike surface, in particular, the surface separating the perfect fluid interior from the exterior vacuum.

Stability of vertical posture explored with unexpected mechanical perturbations: synergy indices and motor equivalence.

Science.gov (United States)

Yamagata, Momoko; Falaki, Ali; Latash, Mark L

2018-03-21

We explored the relations between indices of mechanical stability of vertical posture and synergy indices under unexpected perturbations. The main hypotheses predicted higher posture-stabilizing synergy indices and higher mechanical indices of center of pressure stability during perturbations perceived by subjects as less challenging. Healthy subjects stood on a force platform and held in fully extended arms a bar attached to two loads acting downward and upward. One of the loads was unexpectedly released by the experimenter causing a postural perturbations. In different series, subjects either knew or did not know which of the two loads would be released. Forward perturbations were perceived as more challenging and accompanied by co-activation patterns among the main agonist-antagonist pairs. Backward perturbation led to reciprocal muscle activation patterns and was accompanied by indices of mechanical stability and of posture-stabilizing synergy which indicated higher stability. Changes in synergy indices were observed as early as 50-100 ms following the perturbation reflecting involuntary mechanisms. In contrast, predictability of perturbation direction had weak or no effect on mechanical and synergy indices of stability. These observations are interpreted within a hierarchical scheme of synergic control of motor tasks and a hypothesis on the control of movements with shifts of referent coordinates. The findings show direct correspondence between stability indices based on mechanics and on the analysis of multi-muscle synergies. They suggest that involuntary posture-stabilizing mechanisms show synergic organization. They also show that predictability of perturbation direction has strong effects on anticipatory postural adjustment but not corrective adjustments. We offer an interpretation of co-activation patterns that questions their contribution to postural stability.

The spectrum of density perturbations in an expanding universe

Science.gov (United States)

Silk, J.

1974-01-01

The basic dynamic equations that govern the evolution of perturbations in a Friedmann-Lemaitre universe are derived. General solutions describing the evolution of adiabatic perturbations in the density of matter are obtained, and the choice of the appropriate initial conditions is examined. The various perturbation modes are compared, and the effects of decoupling on the perturbation spectrum are studied. The scheme used to follow the evolution of density perturbations through decoupling is based on an extension of the Eddington approximation to the radiative transfer equation, and is strictly valid in both optically thick and thin limits.

SHARP ENTRYWISE PERTURBATION BOUNDS FOR MARKOV CHAINS.

Science.gov (United States)

Thiede, Erik; VAN Koten, Brian; Weare, Jonathan

For many Markov chains of practical interest, the invariant distribution is extremely sensitive to perturbations of some entries of the transition matrix, but insensitive to others; we give an example of such a chain, motivated by a problem in computational statistical physics. We have derived perturbation bounds on the relative error of the invariant distribution that reveal these variations in sensitivity. Our bounds are sharp, we do not impose any structural assumptions on the transition matrix or on the perturbation, and computing the bounds has the same complexity as computing the invariant distribution or computing other bounds in the literature. Moreover, our bounds have a simple interpretation in terms of hitting times, which can be used to draw intuitive but rigorous conclusions about the sensitivity of a chain to various types of perturbations.

Factorization theorems in perturbative quantum field theory

International Nuclear Information System (INIS)

Date, G.D.

1982-01-01

This dissertation deals with factorization properties of Green functions and cross-sections in perturbation theory. It consists of two parts. Part I deals with the factorization theorem for the Drell-Yan cross-section. The new approach developed for this purpose is based upon a renormalization group equation with a generalized anomalous dimension. Using an alternate form of factorization for the Drell-Yan cross-section, derived in perturbation theory, a corresponding generalized anomalous dimension is defined, and explicit Feynman rules for its calculation are given. The resultant renormalization group equation is solved by a formal solution which is exhibited explicitly. Simple, explicit calculations are performed which verify Mueller's conjecture for the recovery of the usual parton model results for the Drell-Yan cross-section. The approach developed in this work offers a general framework to analyze the role played by the group factors in the cancellation of the soft divergences, and study their influence on the asymptotic behavior. Part II deals with factorization properties of the Green functions in position space. In this part, a Landau equation analysis is carried out for the singularities of the position space Green fucntions, in perturbation theory with the theta 4 interaction Lagrangian. A physical picture interpretation is given for the corresponding Landau equations. It is used to suggest a light-cone expansion. Using a power counting method, a formal derivation of the light-cone expansion for the two point function, the three point function and a product of two currents, is given without assuming a short distance expansion. Possible extensions to other theories is also considered

Wilson loops in very high order lattice perturbation theory

International Nuclear Information System (INIS)

Ilgenfritz, E.M.; Nakamura, Y.; Perlt, H.; Schiller, A.; Rakow, P.E.L.; Schierholz, G.; Regensburg Univ.

2009-10-01

We calculate Wilson loops of various sizes up to loop order n=20 for lattice sizes of L 4 (L=4,6,8,12) using the technique of Numerical Stochastic Perturbation Theory in quenched QCD. This allows to investigate the behaviour of the perturbative series at high orders. We discuss three models to estimate the perturbative series: a renormalon inspired fit, a heuristic fit based on an assumed power-law singularity and boosted perturbation theory. We have found differences in the behavior of the perturbative series for smaller and larger Wilson loops at moderate n. A factorial growth of the coefficients could not be confirmed up to n=20. From Monte Carlo measured plaquette data and our perturbative result we estimate a value of the gluon condensate left angle (α)/(π)GG right angle. (orig.)

On the Perturb-and-Observe and Incremental Conductance MPPT methods for PV systems

DEFF Research Database (Denmark)

Sera, Dezso; Mathe, Laszlo; Kerekes, Tamas

2013-01-01

This paper presents a detailed analysis of the two most well-known hill-climbing MPPT algorithms, the Perturb-and-Observe (P&O) and Incremental Conductance (INC). The purpose of the analysis is to clarify some common misconceptions in the literature regarding these two trackers, therefore helping...

Exact perturbation theory of multiphoton processes at high intensities. [Schroedinger equation, perturbation theory, matrix

Energy Technology Data Exchange (ETDEWEB)

Faisal, F H.M. [Bielefeld Univ. (Germany, F.R.). Fakultaet fuer Physik

1976-06-11

In this work the perturbation theory for multiphoton processes at high intensities is investigated and it is described an analytical method of summing the perturbation series to extract the contribution from all terms that give rise to the absorption of N photons by an atomic system. The method is first applied to the solution of a simple model problem and the result is confirmed by direct integration of the model Schroedinger equation. The usual lowest (nonvanishing)-order perturbation-theoretical calculation is also carried out for this model to demonstrate explicitly that the full result correctly reproduces that of the lowest-order theory in the limit of low intensity. The method is then extended to the case of an atomic system with well-developed spectrum (e.g. H atom) and the N-photon T-matrix is derived in terms of a ''photon matrix'' asub(N), for which a three-term recurrence relation is established. Next, from the vantage point of the general result obtained here, A probe is made into the nature of several approximate nonperturbative solutions that have appeared in the literature in the past. It is shown here that their applicability is severely restricted by the requirement of the essential spectral degeneracy of the atomic system. Finally, appendix A outlines a prescription of computing the photon matrix asub(N), which (as in the usual lowest-order perturbation-theoretical calculation)requires a knowledge of the eigenfunctions and eigenvalues of the atomic Hamiltonian only.

The sine-Gordon model and the small κ+ region of light- cone perturbation theory

International Nuclear Information System (INIS)

Griffin, P.A.

1992-01-01

The non-perturbative ultraviolet divergence of the sine-Gordon model is used to study the k + = 0 region of light-cone perturbation theory. The light-cone vacuum is shown to be unstable at the non- perturbative β 2 = 8π critical point by a light-cone version of Coleman's variational method. Vacuum bubbles, which are k + = 0 diagram in light-cone field theory and are individually finite and non-vanishing for all β, conspire to generate ultraviolet divergences of the light-cone energy density. The k + = 0 region of momentum also contributed to connected Green's functions: the connected two point function will not diverge, as it should, at the critical point unless diagrams which contribute only at k + = 0 are properly included. This analysis shows in a simple way how the k + = 0 region cannot be ignored even for connected diagrams. This phenomenon is expected to occur in higher dimensional gauge theories starting at two loop order in light-cone perturbation theory

Introduction and overview to some topics in perturbative QCD and their relationship to non perturbative effects

International Nuclear Information System (INIS)

West, G.

1990-01-01

The main thrust of this talk is to review and discuss various topics in both perturbative and non-perturbative QCD that are, by and large, model independent. This inevitably means that we shall rely heavily on the renormalization group and asymptotic freedom. Although this usually means that one has to concentrate on high energy phenomena, there are some physical processes even involving bound states which are certainly highly non-perturbative, where one can make some progress without becoming overly model independent. Experience with the EMC effect, where there are about as many ''explanations'' as authors, has surely taught us that it may well be worth returning to ''basics'' and thinking about general properties of QCD rather than guessing, essentially arbitrarily, what we think is its low energy structure. No doubt we shall have to await further numerical progress or for some inspired theoretical insight before we can, with confidence, attack these extremely difficult problems. So, with this in mine, I shall review a smattering of problems which do have a non-perturbative component and where some rather modest progress can actually be made; I emphasize the adjective ''modest''exclamation point

Perturbation of an exact strong gravity solution

International Nuclear Information System (INIS)

Baran, S.A.

1982-10-01

Perturbations of an exact strong gravity solution are investigated. It is shown, by using the new multipole expansions previously presented, that this exact and static spherically symmetric solution is stable under odd parity perturbations. (author)

On the singular perturbations for fractional differential equation.

Science.gov (United States)

Atangana, Abdon

2014-01-01

The goal of this paper is to examine the possible extension of the singular perturbation differential equation to the concept of fractional order derivative. To achieve this, we presented a review of the concept of fractional calculus. We make use of the Laplace transform operator to derive exact solution of singular perturbation fractional linear differential equations. We make use of the methodology of three analytical methods to present exact and approximate solution of the singular perturbation fractional, nonlinear, nonhomogeneous differential equation. These methods are including the regular perturbation method, the new development of the variational iteration method, and the homotopy decomposition method.

Microfluidic mixing through oscillatory transverse perturbations

Science.gov (United States)

Wu, J. W.; Xia, H. M.; Zhang, Y. Y.; Zhu, P.

2018-05-01

Fluid mixing in miniaturized fluidic devices is a challenging task. In this work, the mixing enhancement through oscillatory transverse perturbations coupling with divergent circular chambers is studied. To simplify the design, an autonomous microfluidic oscillator is used to produce the oscillatory flow. It is then applied to four side-channels that intersect with a central channel of constant flow. The mixing performance is tested at high fluid viscosities of up to 16 cP. Results show that the oscillatory flow can cause strong transverse perturbations which effectively enhance the mixing. The influence of a fluidic capacitor in the central channel is also examined, which at low viscosities can intensify the perturbations and further improve the mixing.

Effects of pair correlation functions on intermolecular nuclear relaxation by translational and rotational diffusion in liquids

International Nuclear Information System (INIS)

Fries, P.

1978-01-01

In order to study the intermolecular relaxation due to magnetic dipolar interactions, we calculate the spectral densities resulting from random translational and rotational motions of spherical molecules carrying off-centre spins. The relative translational motion is treated in the frame-work of a general diffusion equation (the Smoluchowski equation) which takes into account the existence of effective forces between the molecules. This model implies a pair correlation function. i.e. a non unifom relative distribution of the molecules. The analytical calculations are carried out by taking correctly into account the hard sphere boundary conditions for the molecules. Explicit numerical calculations of the spectral densities are performed using finite difference methods and the pair correlation function of Verlet and Weiss obtained by computer experiments. The resulting calculations allow one to interpret the relaxation exhibited by benzene and some of its monohalogen derivatives which has been measured by Jonas et al. at various pressures. The effects of pair correlation and eccentricity contribute to a noticeable enhancement of the spectral densities, especially as the frequency increases. The translational correlation times calculated from the Stokes formula and those deduced from intermolecular relaxation studies are compared. It is shown that in order to distinguish which of the dynamical models is appropriate, measurements must be made as a function of frequency [fr

Perturbative QCD and exclusive processes

International Nuclear Information System (INIS)

Bennett, J.; Hawes, F.; Zhao, M.; Zyla, P.

1991-01-01

The authors discuss perturbation theory as applied to particle physics calculations. In particle physics one is generally interested in the scattering amplitude for a system going from some initial state to a final state. The intermediate state or states are unknown. To get the scattering amplitude it is necessary to sum the contributions from processes which pass through all possible intermediate states. Intermediate states involve the exchange of intermediate vector bosons between the particles, and with this interaction is associated a coupling constant α. Each additional boson exchange involves an additional contribution of α to the coupling. If α is less than 1, one can see that the relative contribution of higher order processes is less and less important as α falls. In QCD the gluons serve as the intermediate vector bosons exchanged by quarks and gluons, and the interaction constant is not really a constant, but depends upon the distance between the particles. At short distances the coupling is small, and one can assume perturbative expansions may converge rapidly. Exclusive scattering processes, as opposed to inclusive, are those in which all of the final state products are detected. The authors then discuss the application of perturbative QCD to the deuteron. The issues of chiral conservation and color transparancy are also discussed, in the scheme of large Q 2 interations, where perturbative QCD should be applicable

Perturbed Partial Cavity Drag Reduction at High Reynolds Numbers

Science.gov (United States)

Makiharju, Simo; Elbing, Brian; Wiggins, Andrew; Dowling, David; Perlin, Marc; Ceccio, Steven

2010-11-01

Ventilated partial cavities were investigated at Reynolds numbers to 80 million. These cavities could be suitable for friction drag reduction on ocean going vessels and thereby lead to environmental and economical benefits. The test model was a 3.05 m wide by 12.9 m long flat plate, with a 0.18 m backward-facing step and a cavity-terminating beach, which had an adjustable slope, tilt and height. The step and beach trapped a ventilated partial cavity over the longitudinal mid-section of the model. Large-scale flow perturbations, mimicking the effect of ambient ocean waves were investigated. For the conditions tested a cavity could be maintained under perturbed flow conditions when the gas flux supplied was greater than the minimum required to maintain a cavity under steady conditions, with larger perturbations requiring more excess gas flux to maintain the cavity. High-speed video was used to observe the unsteady three dimensional cavity closure, the overall cavity shape, and the cavity oscillations. Cavities with friction drag reduction exceeding 95% were attained at optimal conditions. A simplified energy cost-benefit analysis of partial cavity drag reduction was also performed. The results suggest that PCDR could potentially lead to energy savings.

Lack of evidence for intermolecular epistatic interactions between adiponectin and resistin gene polymorphisms in Malaysian male subjects

Directory of Open Access Journals (Sweden)

Cia-Hin Lau

2012-01-01

Full Text Available Epistasis (gene-gene interaction is a ubiquitous component of the genetic architecture of complex traits such as susceptibility to common human diseases. Given the strong negative correlation between circulating adiponectin and resistin levels, the potential intermolecular epistatic interactions between ADIPOQ (SNP+45T > G, SNP+276G > T, SNP+639T > C and SNP+1212A > G and RETN (SNP-420C > G and SNP+299G > A gene polymorphisms in the genetic risk underlying type 2 diabetes (T2DM and metabolic syndrome (MS were assessed. The potential mutual influence of the ADIPOQ and RETN genes on their adipokine levels was also examined. The rare homozygous genotype (risk alleles of SNP-420C > G at the RETN locus tended to be co-inherited together with the common homozygous genotypes (protective alleles of SNP+639T > C and SNP+1212A > G at the ADIPOQ locus. Despite the close structural relationship between the ADIPOQ and RETN genes, there was no evidence of an intermolecular epistatic interaction between these genes. There was also no reciprocal effect of the ADIPOQ and RETN genes on their adipokine levels, i.e., ADIPOQ did not affect resistin levels nor did RETN affect adiponectin levels. The possible influence of the ADIPOQ gene on RETN expression warrants further investigation.

Implementation of $ab$ $initio$ perturbed angular correlation observables for analysis of fluctuating quadrupole interactions

CERN Document Server

Barbosa, Marcelo

A review about the nuclear properties, namely the nuclear moments (magnetic dipole moment and electric quadrupole moment) and their interaction with electromagnetic fields external to the nucleus (hyperfine interactions), as well as the angular distribution of radiation produced by $\\gamma$-decay, is presented. A detailed description about the theory of Perturbed Angular Correlations was done, including the comparison between $\\gamma-\\gamma$- correlations and $e^{-}- \\gamma$ correlations. For dynamic nuclear interactions, an introduction to the theory of stochastic states in PAC was performed. We focused on ab-initio implementation of observables for analyzing fluctuating quadrupole hyperfine interactions on time dependent perturbed angular correlations experiments. The development of computacional codes solving the full problem, adapted to fit data obtained on single crystals or polycrystals for two-state transient fields with any axial symmetry and orientation was the main purpose of this work. The final pa...

Modeling Small-Amplitude Perturbations in Inertial Confinement Fusion Pellets

Science.gov (United States)

Zalesak, Steven; Metzler, N.; Velikovich, A. L.; Gardner, J. H.; Manheimer, W.

2005-10-01

Recent advances in inertial confinement fusion (ICF) technology serve to ensure that imploding laser-driven ICF pellets will spend a significantly larger portion of their time in what is regarded as the ``linear'' portion of their perturbation evolution, i.e., in the presence of small-amplitude but nonetheless evolving perturbations. Since the evolution of these linear perturbations collectively form the initial conditions for the subsequent nonlinear evolution of the pellet, which in turn determines the energy yield of the pellet, the accurate numerical modeling of these small-amplitude perturbations has taken on an increased importance. This modeling is difficult despite the expected linear evolution of the perturbations themselves, because these perturbations are embedded in a highly nonlinear, strongly-shocked, and highly complex flow field which in and of itself stresses numerical computation capabilities, and whose simulation often employs numerical techniques which were not designed with the proper treatment of small-amplitude perturbations in mind. In this paper we will review some of the techniques that we have recently found to be of use toward this end.

Cosmological perturbations on the phantom brane

Energy Technology Data Exchange (ETDEWEB)

Bag, Satadru; Sahni, Varun [Inter-University Centre for Astronomy and Astrophysics, Pune (India); Viznyuk, Alexander; Shtanov, Yuri, E-mail: satadru@iucaa.in, E-mail: viznyuk@bitp.kiev.ua, E-mail: shtanov@bitp.kiev.ua, E-mail: varun@iucaa.in [Bogolyubov Institute for Theoretical Physics, Kiev 03680 (Ukraine)

2016-07-01

We obtain a closed system of equations for scalar perturbations in a multi-component braneworld. Our braneworld possesses a phantom-like equation of state at late times, w {sub eff} < −1, but no big-rip future singularity. In addition to matter and radiation, the braneworld possesses a new effective degree of freedom—the 'Weyl fluid' or 'dark radiation'. Setting initial conditions on super-Hubble spatial scales at the epoch of radiation domination, we evolve perturbations of radiation, pressureless matter and the Weyl fluid until the present epoch. We observe a gradual decrease in the amplitude of the Weyl-fluid perturbations after Hubble-radius crossing, which results in a negligible effect of the Weyl fluid on the evolution of matter perturbations on spatial scales relevant for structure formation. Consequently, the quasi-static approximation of Koyama and Maartens provides a good fit to the exact results during the matter-dominated epoch. We find that the late-time growth of density perturbations on the brane proceeds at a faster rate than in ΛCDM. Additionally, the gravitational potentials Φ and Ψ evolve differently on the brane than in ΛCDM, for which Φ = Ψ. On the brane, by contrast, the ratio Φ/Ψ exceeds unity during the late matter-dominated epoch ( z ∼< 50). These features emerge as smoking gun tests of phantom brane cosmology and allow predictions of this scenario to be tested against observations of galaxy clustering and large-scale structure.

Converting entropy to curvature perturbations after a cosmic bounce

Energy Technology Data Exchange (ETDEWEB)

Fertig, Angelika; Lehners, Jean-Luc; Mallwitz, Enno; Wilson-Ewing, Edward [Max Planck Institute for Gravitational Physics, Albert Einstein Institute,14476 Potsdam-Golm (Germany)

2016-10-04

We study two-field bouncing cosmologies in which primordial perturbations are created in either an ekpyrotic or a matter-dominated contraction phase. We use a non-singular ghost condensate bounce model to follow the perturbations through the bounce into the expanding phase of the universe. In contrast to the adiabatic perturbations, which on large scales are conserved across the bounce, entropy perturbations can grow significantly during the bounce phase. If they are converted into adiabatic/curvature perturbations after the bounce, they typically form the dominant contribution to the observed temperature fluctuations in the microwave background, which can have several beneficial implications. For ekpyrotic models, this mechanism loosens the constraints on the amplitude of the ekpyrotic potential while naturally suppressing the intrinsic amount of non-Gaussianity. For matter bounce models, the mechanism amplifies the scalar perturbations compared to the associated primordial gravitational waves.

Perturbations of ultralight vector field dark matter

Energy Technology Data Exchange (ETDEWEB)

Cembranos, J.A.R.; Maroto, A.L.; Jareño, S.J. Núñez [Departamento de Física Teórica I, Universidad Complutense de Madrid, E-28040 Madrid (Spain)

2017-02-13

We study the dynamics of cosmological perturbations in models of dark matter based on ultralight coherent vector fields. Very much as for scalar field dark matter, we find two different regimes in the evolution: for modes with k{sup 2}≪Hma, we have a particle-like behaviour indistinguishable from cold dark matter, whereas for modes with k{sup 2}≫Hma, we get a wave-like behaviour in which the sound speed is non-vanishing and of order c{sub s}{sup 2}≃k{sup 2}/m{sup 2}a{sup 2}. This implies that, also in these models, structure formation could be suppressed on small scales. However, unlike the scalar case, the fact that the background evolution contains a non-vanishing homogeneous vector field implies that, in general, the evolution of the three kinds of perturbations (scalar, vector and tensor) can no longer be decoupled at the linear level. More specifically, in the particle regime, the three types of perturbations are actually decoupled, whereas in the wave regime, the three vector field perturbations generate one scalar-tensor and two vector-tensor perturbations in the metric. Also in the wave regime, we find that a non-vanishing anisotropic stress is present in the perturbed energy-momentum tensor giving rise to a gravitational slip of order (Φ−Ψ)/Φ∼c{sub s}{sup 2}. Moreover in this regime the amplitude of the tensor to scalar ratio of the scalar-tensor modes is also h/Φ∼c{sub s}{sup 2}. This implies that small-scale density perturbations are necessarily associated to the presence of gravity waves in this model. We compare their spectrum with the sensitivity of present and future gravity waves detectors.

An analytic analysis of the pion decay constant in three-flavoured chiral perturbation theory

Energy Technology Data Exchange (ETDEWEB)

Ananthanarayan, B.; Ghosh, Shayan [Indian Institute of Science, Centre for High Energy Physics, Bangalore, Karnataka (India); Bijnens, Johan [Lund University, Department of Astronomy and Theoretical Physics, Lund (Sweden)

2017-07-15

A representation of the two-loop contribution to the pion decay constant in SU(3) chiral perturbation theory is presented. The result is analytic up to the contribution of the three (different) mass sunset integrals, for which an expansion in their external momentum has been taken. We also give an analytic expression for the two-loop contribution to the pion mass based on a renormalized representation and in terms of the physical eta mass. We find an expansion of F{sub π} and M{sub π}{sup 2} in the strange-quark mass in the isospin limit, and we perform the matching of the chiral SU(2) and SU(3) low-energy constants. A numerical analysis demonstrates the high accuracy of our representation, and the strong dependence of the pion decay constant upon the values of the low-energy constants, especially in the chiral limit. Finally, we present a simplified representation that is particularly suitable for fitting with available lattice data. (orig.)

Computer fan performance enhancement via acoustic perturbations

Energy Technology Data Exchange (ETDEWEB)

Greenblatt, David, E-mail: davidg@technion.ac.il [Faculty of Mechanical Engineering, Technion - Israel Institute of Technology, Haifa (Israel); Avraham, Tzahi; Golan, Maayan [Faculty of Mechanical Engineering, Technion - Israel Institute of Technology, Haifa (Israel)

2012-04-15

Highlights: Black-Right-Pointing-Pointer Computer fan effectiveness was increased by introducing acoustic perturbations. Black-Right-Pointing-Pointer Acoustic perturbations controlled blade boundary layer separation. Black-Right-Pointing-Pointer Optimum frequencies corresponded with airfoils studies. Black-Right-Pointing-Pointer Exploitation of flow instabilities was responsible for performance improvements. Black-Right-Pointing-Pointer Peak pressure and peak flowrate were increased by 40% and 15% respectively. - Abstract: A novel technique for increasing computer fan effectiveness, based on introducing acoustic perturbations onto the fan blades to control boundary layer separation, was assessed. Experiments were conducted in a specially designed facility that simultaneously allowed characterization of fan performance and introduction of the perturbations. A parametric study was conducted to determine the optimum control parameters, namely those that deliver the largest increase in fan pressure for a given flowrate. The optimum reduced frequencies corresponded with those identified on stationary airfoils and it was thus concluded that the exploitation of Kelvin-Helmholtz instabilities, commonly observed on airfoils, was responsible for the fan blade performance improvements. The optimum control inputs, such as acoustic frequency and sound pressure level, showed some variation with different fan flowrates. With the near-optimum control conditions identified, the full operational envelope of the fan, when subjected to acoustic perturbations, was assessed. The peak pressure and peak flowrate were increased by up to 40% and 15% respectively. The peak fan efficiency increased with acoustic perturbations but the overall system efficiency was reduced when the speaker input power was accounted for.

Computer fan performance enhancement via acoustic perturbations

International Nuclear Information System (INIS)

Greenblatt, David; Avraham, Tzahi; Golan, Maayan

2012-01-01

Highlights: ► Computer fan effectiveness was increased by introducing acoustic perturbations. ► Acoustic perturbations controlled blade boundary layer separation. ► Optimum frequencies corresponded with airfoils studies. ► Exploitation of flow instabilities was responsible for performance improvements. ► Peak pressure and peak flowrate were increased by 40% and 15% respectively. - Abstract: A novel technique for increasing computer fan effectiveness, based on introducing acoustic perturbations onto the fan blades to control boundary layer separation, was assessed. Experiments were conducted in a specially designed facility that simultaneously allowed characterization of fan performance and introduction of the perturbations. A parametric study was conducted to determine the optimum control parameters, namely those that deliver the largest increase in fan pressure for a given flowrate. The optimum reduced frequencies corresponded with those identified on stationary airfoils and it was thus concluded that the exploitation of Kelvin–Helmholtz instabilities, commonly observed on airfoils, was responsible for the fan blade performance improvements. The optimum control inputs, such as acoustic frequency and sound pressure level, showed some variation with different fan flowrates. With the near-optimum control conditions identified, the full operational envelope of the fan, when subjected to acoustic perturbations, was assessed. The peak pressure and peak flowrate were increased by up to 40% and 15% respectively. The peak fan efficiency increased with acoustic perturbations but the overall system efficiency was reduced when the speaker input power was accounted for.

Monte Carlo technique for local perturbations in multiplying systems

International Nuclear Information System (INIS)

Bernnat, W.

1974-01-01

The use of the Monte Carlo method for the calculation of reactivity perturbations in multiplying systems due to changes in geometry or composition requires a correlated sampling technique to make such calculations economical or in the case of very small perturbations even feasible. The technique discussed here is suitable for local perturbations. Very small perturbation regions will be treated by an adjoint mode. The perturbation of the source distribution due to the changed system and its reaction on the reactivity worth or other values of interest is taken into account by a fission matrix method. The formulation of the method and its application are discussed. 10 references. (U.S.)

Non-perturbative chiral corrections for lattice QCD

International Nuclear Information System (INIS)

Thomas, A.W.; Leinweber, D.B.; Lu, D.H.

2002-01-01

We explore the chiral aspects of extrapolation of observables calculated within lattice QCD, using the nucleon magnetic moments as an example. Our analysis shows that the biggest effects of chiral dynamics occur for quark masses corresponding to a pion mass below 600 MeV. In this limited range chiral perturbation theory is not rapidly convergent, but we can develop some understanding of the behaviour through chiral quark models. This model dependent analysis leads us to a simple Pade approximant which builds in both the limits m π → 0 and m π → ∞ correctly and permits a consistent, model independent extrapolation to the physical pion mass which should be extremely reliable. (author)

Coupling-parameter expansion in thermodynamic perturbation theory.

Science.gov (United States)

Ramana, A Sai Venkata; Menon, S V G

2013-02-01

An approach to the coupling-parameter expansion in the liquid state theory of simple fluids is presented by combining the ideas of thermodynamic perturbation theory and integral equation theories. This hybrid scheme avoids the problems of the latter in the two phase region. A method to compute the perturbation series to any arbitrary order is developed and applied to square well fluids. Apart from the Helmholtz free energy, the method also gives the radial distribution function and the direct correlation function of the perturbed system. The theory is applied for square well fluids of variable ranges and compared with simulation data. While the convergence of perturbation series and the overall performance of the theory is good, improvements are needed for potentials with shorter ranges. Possible directions for further developments in the coupling-parameter expansion are indicated.

Stability under persistent perturbation by white noise

International Nuclear Information System (INIS)

Kalyakin, L

2014-01-01

Deterministic dynamical system which has an asymptotical stable equilibrium is considered under persistent perturbation by white noise. It is well known that if the perturbation does not vanish in the equilibrium position then there is not Lyapunov's stability. The trajectories of the perturbed system diverge from the equilibrium to arbitrarily large distances with probability 1 in finite time. New concept of stability on a large time interval is discussed. The length of interval agrees the reciprocal quantity of the perturbation parameter. The measure of stability is the expectation of the square distance from the trajectory till the equilibrium position. The method of parabolic equation is applied to both estimate the expectation and prove such stability. The main breakthrough is the barrier function derived for the parabolic equation. The barrier is constructed by using the Lyapunov function of the unperturbed system

Prospects of inflation with perturbed throat geometry

International Nuclear Information System (INIS)

Ali, Amna; Chingangbam, R.; Panda, Sudhakar; Sami, M.

2009-01-01

We study brane inflation in a warped deformed conifold background that includes general possible corrections to the throat geometry sourced by coupling to the bulk of a compact Calabi-Yau space. We focus specifically, on the perturbation by chiral operator of dimension 3/2 in the CFT. We find that the effective potential in this case can give rise to required number of e-foldings and the spectral index n S consistent with observation. The tensor to scalar ratio of perturbations is generally very low in this scenario. The COBE normalization, however, poses certain difficulties which can be circumvented provided model parameters are properly fine tuned. We find the numerical values of parameters which can give rise to enough inflation, observationally consistent values of density perturbations, scalar to tensor ratio of perturbations and the spectral index n S .

Non-perturbative materialization of ghosts

International Nuclear Information System (INIS)

Emparan, Roberto; Garriga, Jaume

2006-01-01

In theories with a hidden ghost sector that couples to visible matter through gravity only, empty space can decay into ghosts and ordinary matter by graviton exchange. Perturbatively, such processes can be very slow provided that the gravity sector violates Lorentz invariance above some cut-off scale. Here, we investigate non-perturbative decay processes involving ghosts, such as the spontaneous creation of self-gravitating lumps of ghost matter, as well as pairs of Bondi dipoles (i.e. lumps of ghost matter chasing after positive energy objects). We find the corresponding instantons and calculate their Euclidean action. In some cases, the instantons induce topology change or have negative Euclidean action. To shed some light on the meaning of such peculiarities, we also consider the nucleation of concentrical domain walls of ordinary and ghost matter, where the Euclidean calculation can be compared with the canonical (Lorentzian) description of tunneling. We conclude that non-perturbative ghost nucleation processes can be safely suppressed in phenomenological scenarios