Software news and update PyFrag - Streamlining your reaction path analysis

NARCIS (Netherlands)

van Zeist, W.-J.; Fonseca Guerra, C.; Bickelhaupt, F.M.

2008-01-01

The PyFrag program (released as PyFrag2007.01) is a "wrap-around" for the Amsterdam Density Functional (ADF) package and facilitates the extension of the fragment analysis method implemented in ADF along an entire potential energy surface. The purpose is to make analyses of reaction paths and other

Accurate label-free reaction kinetics determination using initial rate heat measurements

Science.gov (United States)

Ebrahimi, Kourosh Honarmand; Hagedoorn, Peter-Leon; Jacobs, Denise; Hagen, Wilfred R.

2015-01-01

Accurate label-free methods or assays to obtain the initial reaction rates have significant importance in fundamental studies of enzymes and in application-oriented high throughput screening of enzyme activity. Here we introduce a label-free approach for obtaining initial rates of enzyme activity from heat measurements, which we name initial rate calorimetry (IrCal). This approach is based on our new finding that the data recorded by isothermal titration calorimetry for the early stages of a reaction, which have been widely ignored, are correlated to the initial rates. Application of the IrCal approach to various enzymes led to accurate enzyme kinetics parameters as compared to spectroscopic methods and enabled enzyme kinetic studies with natural substrate, e.g. proteases with protein substrates. Because heat is a label-free property of almost all reactions, the IrCal approach holds promise in fundamental studies of various enzymes and in use of calorimetry for high throughput screening of enzyme activity. PMID:26574737

A path flux analysis method for the reduction of detailed chemical kinetic mechanisms

Energy Technology Data Exchange (ETDEWEB)

Sun, Wenting; Ju, Yiguang [Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544 (United States); Chen, Zheng [State Key Laboratory for Turbulence and Complex Systems, College of Engineering, Peking University, Beijing 100871 (China); Gou, Xiaolong [School of Power Engineering, Chongqing University, Chongqing 400044 (China)

2010-07-15

A direct path flux analysis (PFA) method for kinetic mechanism reduction is proposed and validated by using high temperature ignition, perfect stirred reactors, and steady and unsteady flame propagations of n-heptane and n-decane/air mixtures. The formation and consumption fluxes of each species at multiple reaction path generations are analyzed and used to identify the important reaction pathways and the associated species. The formation and consumption path fluxes used in this method retain flux conservation information and are used to define the path indexes for the first and the second generation reaction paths related to a targeted species. Based on the indexes of each reaction path for the first and second generations, different sized reduced chemical mechanisms which contain different number of species are generated. The reduced mechanisms of n-heptane and n-decane obtained by using the present method are compared to those generated by the direct relation graph (DRG) method. The reaction path analysis for n-decane is conducted to demonstrate the validity of the present method. The comparisons of the ignition delay times, flame propagation speeds, flame structures, and unsteady spherical flame propagation processes showed that with either the same or significantly less number of species, the reduced mechanisms generated by the present PFA are more accurate than that of DRG in a broad range of initial pressures and temperatures. The method is also integrated with the dynamic multi-timescale method and a further increase of computation efficiency is achieved. (author)

Study on the dominant reaction path in nucleosynthesis during stellar evolution by means of the Monte Carlo method

International Nuclear Information System (INIS)

Yamamoto, K.; Hashizume, K.; Wada, T.; Ohta, M.; Suda, T.; Nishimura, T.; Fujimoto, M. Y.; Kato, K.; Aikawa, M.

2006-01-01

We propose a Monte Carlo method to study the reaction paths in nucleosynthesis during stellar evolution. Determination of reaction paths is important to obtain the physical picture of stellar evolution. The combination of network calculation and our method gives us a better understanding of physical picture. We apply our method to the case of the helium shell flash model in the extremely metal poor star

Accurate quantum calculations of the reaction rates for H/D+ CH4

NARCIS (Netherlands)

Harrevelt, R. van; Nyman, G.; Manthe, U.

2007-01-01

In previous work [T. Wu, H. J. Werner, and U. Manthe, Science 306, 2227 (2004)], accurate quantum reaction rate calculations of the rate constant for the H+CH4 -> CH3+H-2 reaction have been presented. Both the electronic structure calculations and the nuclear dynamics calculations are converged with

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

International Nuclear Information System (INIS)

Mastromatteo, Michael; Jackson, Bret

2013-01-01

Electronic structure methods based on density functional theory are used to construct a reaction path Hamiltonian for CH 4 dissociation on the Ni(100) and Ni(111) surfaces. Both quantum and quasi-classical trajectory approaches are used to compute dissociative sticking probabilities, including all molecular degrees of freedom and the effects of lattice motion. Both approaches show a large enhancement in sticking when the incident molecule is vibrationally excited, and both can reproduce the mode specificity observed in experiments. However, the quasi-classical calculations significantly overestimate the ground state dissociative sticking at all energies, and the magnitude of the enhancement in sticking with vibrational excitation is much smaller than that computed using the quantum approach or observed in the experiments. The origin of this behavior is an unphysical flow of zero point energy from the nine normal vibrational modes into the reaction coordinate, giving large values for reaction at energies below the activation energy. Perturbative assumptions made in the quantum studies are shown to be accurate at all energies studied

Two-scale large deviations for chemical reaction kinetics through second quantization path integral

International Nuclear Information System (INIS)

Li, Tiejun; Lin, Feng

2016-01-01

Motivated by the study of rare events for a typical genetic switching model in systems biology, in this paper we aim to establish the general two-scale large deviations for chemical reaction systems. We build a formal approach to explicitly obtain the large deviation rate functionals for the considered two-scale processes based upon the second quantization path integral technique. We get three important types of large deviation results when the underlying two timescales are in three different regimes. This is realized by singular perturbation analysis to the rate functionals obtained by the path integral. We find that the three regimes possess the same deterministic mean-field limit but completely different chemical Langevin approximations. The obtained results are natural extensions of the classical large volume limit for chemical reactions. We also discuss its implication on the single-molecule Michaelis–Menten kinetics. Our framework and results can be applied to understand general multi-scale systems including diffusion processes. (paper)

Application of path integral method to heavy ion reactions, 1. General formalism

Energy Technology Data Exchange (ETDEWEB)

Fujita, J; Negishi, T [Tokyo Univ. of Education (Japan). Dept. of Physics

1976-03-01

The semiclassical approach for heavy ion reactions has become more and more important in analyzing rapidly accumulating data. The purpose of this paper is to lay a quantum-mechanical foundation of the conventional semiclassical treatments in heavy ion physics by using Feynman's path integral method on the basis of the second paper of Pechukas, and discuss simple consequences of the formalism.

Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling.

Science.gov (United States)

Habershon, Scott

2016-04-12

In a recent article [ J. Chem. Phys. 2015 , 143 , 094106 ], we introduced a novel graph-based sampling scheme which can be used to generate chemical reaction paths in many-atom systems in an efficient and highly automated manner. The main goal of this work is to demonstrate how this approach, when combined with direct kinetic modeling, can be used to determine the mechanism and phenomenological rate law of a complex catalytic cycle, namely cobalt-catalyzed hydroformylation of ethene. Our graph-based sampling scheme generates 31 unique chemical products and 32 unique chemical reaction pathways; these sampled structures and reaction paths enable automated construction of a kinetic network model of the catalytic system when combined with density functional theory (DFT) calculations of free energies and resultant transition-state theory rate constants. Direct simulations of this kinetic network across a range of initial reactant concentrations enables determination of both the reaction mechanism and the associated rate law in an automated fashion, without the need for either presupposing a mechanism or making steady-state approximations in kinetic analysis. Most importantly, we find that the reaction mechanism which emerges from these simulations is exactly that originally proposed by Heck and Breslow; furthermore, the simulated rate law is also consistent with previous experimental and computational studies, exhibiting a complex dependence on carbon monoxide pressure. While the inherent errors of using DFT simulations to model chemical reactivity limit the quantitative accuracy of our calculated rates, this work confirms that our automated simulation strategy enables direct analysis of catalytic mechanisms from first principles.

Reaction energetics on long-range corrected density functional theory: Diels-Alder reactions.

Science.gov (United States)

Singh, Raman K; Tsuneda, Takao

2013-02-15

The possibility of quantitative reaction analysis on the orbital energies of long-range corrected density functional theory (LC-DFT) is presented. First, we calculated the Diels-Alder reaction enthalpies that have been poorly given by conventional functionals including B3LYP functional. As a result, it is found that the long-range correction drastically improves the reaction enthalpies. The barrier height energies were also computed for these reactions. Consequently, we found that dispersion correlation correction is also crucial to give accurate barrier height energies. It is, therefore, concluded that both long-range exchange interactions and dispersion correlations are essentially required in conventional functionals to investigate Diels-Alder reactions quantitatively. After confirming that LC-DFT accurately reproduces the orbital energies of the reactant and product molecules of the Diels-Alder reactions, the global hardness responses, the halves of highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gaps, along the intrinsic reaction coordinates of two Diels-Alder reactions were computed. We noticed that LC-DFT results satisfy the maximum hardness rule for overall reaction paths while conventional functionals violate this rule on the reaction pathways. Furthermore, our results also show that the HOMO-LUMO gap variations are close to the reaction enthalpies for these Diels-Alder reactions. Based on these results, we foresee quantitative reaction analysis on the orbital energies. Copyright © 2012 Wiley Periodicals, Inc.

Fast and accurate global multiphase arrival tracking: the irregular shortest-path method in a 3-D spherical earth model

Science.gov (United States)

Huang, Guo-Jiao; Bai, Chao-Ying; Greenhalgh, Stewart

2013-09-01

The traditional grid/cell-based wavefront expansion algorithms, such as the shortest path algorithm, can only find the first arrivals or multiply reflected (or mode converted) waves transmitted from subsurface interfaces, but cannot calculate the other later reflections/conversions having a minimax time path. In order to overcome the above limitations, we introduce the concept of a stationary minimax time path of Fermat's Principle into the multistage irregular shortest path method. Here we extend it from Cartesian coordinates for a flat earth model to global ray tracing of multiple phases in a 3-D complex spherical earth model. The ray tracing results for 49 different kinds of crustal, mantle and core phases show that the maximum absolute traveltime error is less than 0.12 s and the average absolute traveltime error is within 0.09 s when compared with the AK135 theoretical traveltime tables for a 1-D reference model. Numerical tests in terms of computational accuracy and CPU time consumption indicate that the new scheme is an accurate, efficient and a practical way to perform 3-D multiphase arrival tracking in regional or global traveltime tomography.

Seamount Hydrothermal Systems as Analogies for Ocean Worlds: Reaction Paths Throughout the Lo'ihi Seamount (Hawaii Archipelago)

Science.gov (United States)

Milesi, V.; Shock, E.

2018-05-01

Thermodynamic modeling is performed to investigate the possible reaction paths of sea water throughout the Lo'ihi seamount and the associated geochemical supplies of energy that can support autotrophic microbial communities.

Accurate measurement of absolute experimental inelastic mean free paths and EELS differential cross-sections

Energy Technology Data Exchange (ETDEWEB)

Craven, Alan J.; Bobynko, Joanna; Sala, Bianca; MacLaren, Ian, E-mail: ian.maclaren@glasgow.ac.uk

2016-11-15

Methods are described for measuring accurate absolute experimental inelastic mean free paths and differential cross-sections using DualEELS. The methods remove the effects of surface layers and give the results for the bulk materials. The materials used are VC{sub 0.83}, TiC{sub 0.98}, VN{sub 0.97} and TiN{sub 0.88} but the method should be applicable to a wide range of materials. The data was taken at 200 keV using a probe half angle of 29 mrad and a collection angle of 36 mrad. The background can be subtracted from under the ionisation edges, which can then be separated from each other. This is achieved by scaling Hartree-Slater calculated cross-sections to the edges in the atomic regions well above the threshold. The average scaling factors required are 1.00 for the non-metal K-edges and 1.01 for the metal L-edges (with uncertainties of a few percent). If preliminary measurements of the chromatic effects in the post-specimen lenses are correct, both drop to 0.99. The inelastic mean free path for TiC{sub 0.98} was measured as 103.6±0.5 nm compared to the prediction of 126.9 nm based on the widely used Iakoubovskii parameterisation. - Highlights: • We show how to extract absolute cross sections for EELS edges using DualEELS. • The method removes the effects of any surface layers on standards. • We use a needle specimen to determining the mean free path for inelastic scattering. • Constrained background fitting is essential to correct background subtraction. • Absolute cross sections are determined for TiC, TiN, VC and VN.

Ultrafast electron crystallography of the cooperative reaction path in vanadium dioxide

Directory of Open Access Journals (Sweden)

Ding-Shyue Yang

2016-05-01

Full Text Available Time-resolved electron diffraction with atomic-scale spatial and temporal resolution was used to unravel the transformation pathway in the photoinduced structural phase transition of vanadium dioxide. Results from bulk crystals and single-crystalline thin-films reveal a common, stepwise mechanism: First, there is a femtosecond V−V bond dilation within 300 fs, second, an intracell adjustment in picoseconds and, third, a nanoscale shear motion within tens of picoseconds. Experiments at different ambient temperatures and pump laser fluences reveal a temperature-dependent excitation threshold required to trigger the transitional reaction path of the atomic motions.

Accurate numerical simulation of reaction-diffusion processes for heavy oil recovery

Energy Technology Data Exchange (ETDEWEB)

Govind, P.A.; Srinivasan, S. [Society of Petroleum Engineers, Richardson, TX (United States)]|[Texas Univ., Austin, TX (United States)

2008-10-15

This study evaluated a reaction-diffusion simulation tool designed to analyze the displacement of carbon dioxide (CO{sub 2}) in a simultaneous injection of carbon dioxide and elemental sodium in a heavy oil reservoir. Sodium was used due to the exothermic reaction of sodium with in situ that occurs when heat is used to reduce oil viscosity. The process also results in the formation of sodium hydroxide that reduces interfacial tension at the bitumen interface. A commercial simulation tool was used to model the sodium transport mechanism to the reaction interface through diffusion as well as the reaction zone's subsequent displacement. The aim of the study was to verify if the in situ reaction was able to generate sufficient heat to reduce oil viscosity and improve the displacement of the heavy oil. The study also assessed the accuracy of the reaction front simulation tool, in which an alternate method was used to model the propagation front as a moving heat source. The sensitivity of the simulation results were then evaluated in relation to the diffusion coefficient in order to understand the scaling characteristics of the reaction-diffusion zone. A pore-scale simulation was then up-scaled to grid blocks. Results of the study showed that when sodium suspended in liquid CO{sub 2} is injected into reservoirs, it diffuses through the carrier phase and interacts with water. A random walk diffusion algorithm with reactive dissipation was implemented to more accurately characterize reaction and diffusion processes. It was concluded that the algorithm modelled physical dispersion while neglecting the effect of numerical dispersion. 10 refs., 3 tabs., 24 figs.

Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism

Science.gov (United States)

Zhao, Zhiqiang; Zhang, Zhaojun; Liu, Shu; Zhang, Dong H.

2017-02-01

Reactions occurring at a carbon atom through the Walden inversion mechanism are one of the most important and useful classes of reactions in chemistry. Here we report an accurate theoretical study of the simplest reaction of that type: the H+CH4 substitution reaction and its isotope analogues. It is found that the reaction threshold versus collision energy is considerably higher than the barrier height. The reaction exhibits a strong normal secondary isotope effect on the cross-sections measured above the reaction threshold, and a small but reverse secondary kinetic isotope effect at room temperature. Detailed analysis reveals that the reaction proceeds along a path with a higher barrier height instead of the minimum-energy path because the umbrella angle of the non-reacting methyl group cannot change synchronously with the other reaction coordinates during the reaction due to insufficient energy transfer from the translational motion to the umbrella mode.

Two reactions method for accurate analysis by irradiation with charged particles

International Nuclear Information System (INIS)

Ishii, K.; Sastri, C.S.; Valladon, M.; Borderie, B.; Debrun, J.L.

1978-01-01

In the average stopping power method the formula error itself was negligible but systematic errors could be introduced by the stopping power data used in this formula. A method directly derived from the average stopping power method, but based on the use of two nuclear reactions, is described here. This method has a negligible formula error and does not require the use of any stopping power or range data: accurate and 'self-consistent' analysis by irradiation with charged particles is then possible. (Auth.)

Short communication: Genetic lag represents commercial herd genetic merit more accurately than the 4-path selection model.

Science.gov (United States)

Dechow, C D; Rogers, G W

2018-05-01

Expectation of genetic merit in commercial dairy herds is routinely estimated using a 4-path genetic selection model that was derived for a closed population, but commercial herds using artificial insemination sires are not closed. The 4-path model also predicts a higher rate of genetic progress in elite herds that provide artificial insemination sires than in commercial herds that use such sires, which counters other theoretical assumptions and observations of realized genetic responses. The aim of this work is to clarify whether genetic merit in commercial herds is more accurately reflected under the assumptions of the 4-path genetic response formula or by a genetic lag formula. We demonstrate by tracing the transmission of genetic merit from parents to offspring that the rate of genetic progress in commercial dairy farms is expected to be the same as that in the genetic nucleus. The lag in genetic merit between the nucleus and commercial farms is a function of sire and dam generation interval, the rate of genetic progress in elite artificial insemination herds, and genetic merit of sires and dams. To predict how strategies such as the use of young versus daughter-proven sires, culling heifers following genomic testing, or selective use of sexed semen will alter genetic merit in commercial herds, genetic merit expectations for commercial herds should be modeled using genetic lag expectations. Copyright © 2018 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Improved Geothermometry Through Multivariate Reaction-path Modeling and Evaluation of Geomicrobiological Influences on Geochemical Temperature Indicators: Final Report

Energy Technology Data Exchange (ETDEWEB)

Mattson, Earl [Idaho National Lab. (INL), Idaho Falls, ID (United States); Smith, Robert [Idaho National Lab. (INL), Idaho Falls, ID (United States); Fujita, Yoshiko [Idaho National Lab. (INL), Idaho Falls, ID (United States); McLing, Travis [Idaho National Lab. (INL), Idaho Falls, ID (United States); Neupane, Ghanashyam [Idaho National Lab. (INL), Idaho Falls, ID (United States); Palmer, Carl [Idaho National Lab. (INL), Idaho Falls, ID (United States); Reed, David [Idaho National Lab. (INL), Idaho Falls, ID (United States); Thompson, Vicki [Idaho National Lab. (INL), Idaho Falls, ID (United States)

2015-03-01

The project was aimed at demonstrating that the geothermometric predictions can be improved through the application of multi-element reaction path modeling that accounts for lithologic and tectonic settings, while also accounting for biological influences on geochemical temperature indicators. The limited utilization of chemical signatures by individual traditional geothermometer in the development of reservoir temperature estimates may have been constraining their reliability for evaluation of potential geothermal resources. This project, however, was intended to build a geothermometry tool which can integrate multi-component reaction path modeling with process-optimization capability that can be applied to dilute, low-temperature water samples to consistently predict reservoir temperature within ±30 °C. The project was also intended to evaluate the extent to which microbiological processes can modulate the geochemical signals in some thermal waters and influence the geothermometric predictions.

Multiscale simulations of patchy particle systems combining Molecular Dynamics, Path Sampling and Green's Function Reaction Dynamics

Science.gov (United States)

Bolhuis, Peter

Important reaction-diffusion processes, such as biochemical networks in living cells, or self-assembling soft matter, span many orders in length and time scales. In these systems, the reactants' spatial dynamics at mesoscopic length and time scales of microns and seconds is coupled to the reactions between the molecules at microscopic length and time scales of nanometers and milliseconds. This wide range of length and time scales makes these systems notoriously difficult to simulate. While mean-field rate equations cannot describe such processes, the mesoscopic Green's Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. The recently developed multiscale Molecular Dynamics Green's Function Reaction Dynamics (MD-GFRD) approach combines GFRD for simulating the system at the mesocopic scale where particles are far apart, with microscopic Molecular (or Brownian) Dynamics, for simulating the system at the microscopic scale where reactants are in close proximity. The association and dissociation of particles are treated with rare event path sampling techniques. I will illustrate the efficiency of this method for patchy particle systems. Replacing the microscopic regime with a Markov State Model avoids the microscopic regime completely. The MSM is then pre-computed using advanced path-sampling techniques such as multistate transition interface sampling. I illustrate this approach on patchy particle systems that show multiple modes of binding. MD-GFRD is generic, and can be used to efficiently simulate reaction-diffusion systems at the particle level, including the orientational dynamics, opening up the possibility for large-scale simulations of e.g. protein signaling networks.

Effects of reaction-kinetic parameters on modeling reaction pathways in GaN MOVPE growth

Science.gov (United States)

Zhang, Hong; Zuo, Ran; Zhang, Guoyi

2017-11-01

In the modeling of the reaction-transport process in GaN MOVPE growth, the selections of kinetic parameters (activation energy Ea and pre-exponential factor A) for gas reactions are quite uncertain, which cause uncertainties in both gas reaction path and growth rate. In this study, numerical modeling of the reaction-transport process for GaN MOVPE growth in a vertical rotating disk reactor is conducted with varying kinetic parameters for main reaction paths. By comparisons of the molar concentrations of major Ga-containing species and the growth rates, the effects of kinetic parameters on gas reaction paths are determined. The results show that, depending on the values of the kinetic parameters, the gas reaction path may be dominated either by adduct/amide formation path, or by TMG pyrolysis path, or by both. Although the reaction path varies with different kinetic parameters, the predicted growth rates change only slightly because the total transport rate of Ga-containing species to the substrate changes slightly with reaction paths. This explains why previous authors using different chemical models predicted growth rates close to the experiment values. By varying the pre-exponential factor for the amide trimerization, it is found that the more trimers are formed, the lower the growth rates are than the experimental value, which indicates that trimers are poor growth precursors, because of thermal diffusion effect caused by high temperature gradient. The effective order for the contribution of major species to growth rate is found as: pyrolysis species > amides > trimers. The study also shows that radical reactions have little effect on gas reaction path because of the generation and depletion of H radicals in the chain reactions when NH2 is considered as the end species.

Kudi: A free open-source python library for the analysis of properties along reaction paths.

Science.gov (United States)

Vogt-Geisse, Stefan

2016-05-01

With increasing computational capabilities, an ever growing amount of data is generated in computational chemistry that contains a vast amount of chemically relevant information. It is therefore imperative to create new computational tools in order to process and extract this data in a sensible way. Kudi is an open source library that aids in the extraction of chemical properties from reaction paths. The straightforward structure of Kudi makes it easy to use for users and allows for effortless implementation of new capabilities, and extension to any quantum chemistry package. A use case for Kudi is shown for the tautomerization reaction of formic acid. Kudi is available free of charge at www.github.com/stvogt/kudi.

Rare events in many-body systems: reactive paths and reaction constants for structural transitions

International Nuclear Information System (INIS)

Picciani, M.

2012-01-01

This PhD thesis deals with the study of fundamental physics phenomena, with applications to nuclear materials of interest. We have developed methods for the study of rare events related to thermally activated structural transitions in many body systems. The first method involves the numerical simulation of the probability current associated with reactive paths. After deriving the evolution equations for the probability current, a Diffusion Monte Carlo algorithm is implemented in order to sample this current. This technique, called Transition Current Sampling was applied to the study of structural transitions in a cluster of 38 atoms with Lennard-Jones potential (LJ-38). A second algorithm, called Transition Path Sampling with local Lyapunov bias (LyTPS), was then developed. LyTPS calculates reaction rates at finite temperature by following the transition state theory. A statistical bias based on the maximum local Lyapunov exponents is introduced to accelerate the sampling of reactive trajectories. To extract the value of the equilibrium reaction constants obtained from LyTPS, we use the Multistate Bennett Acceptance Ratio. We again validate this method on the LJ-38 cluster. LyTPS is then used to calculate migration constants for vacancies and divacancies in the α-Iron, and the associated migration entropy. These constants are used as input parameter for codes modeling the kinetic evolution after irradiation (First Passage Kinetic Monte Carlo) to reproduce numerically resistivity recovery experiments in α-Iron. (author) [fr

Automated selected reaction monitoring software for accurate label-free protein quantification.

Science.gov (United States)

Teleman, Johan; Karlsson, Christofer; Waldemarson, Sofia; Hansson, Karin; James, Peter; Malmström, Johan; Levander, Fredrik

2012-07-06

Selected reaction monitoring (SRM) is a mass spectrometry method with documented ability to quantify proteins accurately and reproducibly using labeled reference peptides. However, the use of labeled reference peptides becomes impractical if large numbers of peptides are targeted and when high flexibility is desired when selecting peptides. We have developed a label-free quantitative SRM workflow that relies on a new automated algorithm, Anubis, for accurate peak detection. Anubis efficiently removes interfering signals from contaminating peptides to estimate the true signal of the targeted peptides. We evaluated the algorithm on a published multisite data set and achieved results in line with manual data analysis. In complex peptide mixtures from whole proteome digests of Streptococcus pyogenes we achieved a technical variability across the entire proteome abundance range of 6.5-19.2%, which was considerably below the total variation across biological samples. Our results show that the label-free SRM workflow with automated data analysis is feasible for large-scale biological studies, opening up new possibilities for quantitative proteomics and systems biology.

Identifying Reaction Pathways and their Environments

DEFF Research Database (Denmark)

Maronsson, Jon Bergmann

Finding the mechanisms and estimating the rate of chemical reactions is an essential part of modern research of atomic scale systems. In this thesis, the application of well established methods for reaction rates and paths to important systems for hydrogen storage is considered before developing...... extensions to further identify the reaction environment for a more accurate rate. Complex borohydrides are materials of high hydrogen storage capacity and high thermodynamic stability (too high for hydrogen storage). In an effort to gain insight into the structural transitions of two such materials, Ca(BH4......-interstitial defects. In good agreement with the experiments, C3-type rotations activate at lower temperature than C2-type rotations. In order to investigate the environment of reaction pathways, a method for finding the ridge between first order saddle points on a multidimensional surface was developed...

H + H2 reaction barrier: A fixed-node quantum Monte Carlo study

International Nuclear Information System (INIS)

Barnett, R.N.; Reynolds, P.J.; Lester, W.A. Jr.

1985-01-01

The classical barrier height for the H+H 2 exchange reaction, as well as the energies at two other points along the reaction path, are calculated using fixed-node quantum Monte Carlo (FNQMC). Several single-determinant importance functions are used at the saddle point in order to relate the quality of the importance function to the accuracy and precision of the final result. The computed barrier is an upper bound since the energy of H and of H 2 is obtained exactly by FNQMC. Our best upper bound (9.70 +- 0.13 kcal/mol) has a mean within 0.1 kcal/mol of the presumed exact value. This best bound is obtained with a single determinant, double-zeta basis importance function. Contrary to experience with expansion methods, it is found that an importance function with a basis set of near Hartree--Fock quality, as well as one derived from a spin-unrestricted SCF calculation, are among the least efficient and least accurate of the importance functions used. Specifically, a nodal surface appearing in the lowest energy molecular orbital in these functions apparently increases the FNQMC energy. The FNQMC energy at the two other points along the reaction path is found to agree with the most accurate CI results of Liu to within statistical error

Chemical reaction path modeling of hydrothermal processes on Mars: Preliminary results

Science.gov (United States)

Plumlee, Geoffrey S.; Ridley, W. Ian

1992-01-01

Hydrothermal processes are thought to have had significant roles in the development of surficial mineralogies and morphological features on Mars. For example, a significant proportion of the Martian soil could consist of the erosional products of hydrothermally altered impact melt sheets. In this model, impact-driven, vapor-dominated hydrothermal systems hydrothermally altered the surrounding rocks and transported volatiles such as S and Cl to the surface. Further support for impact-driven hydrothermal alteration on Mars was provided by studies of the Ries crater, Germany, where suevite deposits were extensively altered to montmorillonite clays by inferred low-temperature (100-130 C) hydrothermal fluids. It was also suggested that surface outflow from both impact-driven and volcano-driven hydrothermal systems could generate the valley networks, thereby eliminating the need for an early warm wet climate. We use computer-driven chemical reaction path calculation to model chemical processes which were likely associated with postulated Martian hydrothermal systems.

EQ6, a computer program for reaction path modeling of aqueous geochemical systems: Theoretical manual, user's guide, and related documentation (Version 7.0)

International Nuclear Information System (INIS)

Wolery, T.J.; Daveler, S.A.

1992-01-01

EQ6 is a FORTRAN computer program in the EQ3/6 software package (Wolery, 1979). It calculates reaction paths (chemical evolution) in reacting water-rock and water-rock-waste systems. Speciation in aqueous solution is an integral part of these calculations. EQ6 computes models of titration processes (including fluid mixing), irreversible reaction in closed systems, irreversible reaction in some simple kinds of open systems, and heating or cooling processes, as well as solve ''single-point'' thermodynamic equilibrium problems. A reaction path calculation normally involves a sequence of thermodynamic equilibrium calculations. Chemical evolution is driven by a set of irreversible reactions (i.e., reactions out of equilibrium) and/or changes in temperature and/or pressure. These irreversible reactions usually represent the dissolution or precipitation of minerals or other solids. The code computes the appearance and disappearance of phases in solubility equilibrium with the water. It finds the identities of these phases automatically. The user may specify which potential phases are allowed to form and which are not. There is an option to fix the fugacities of specified gas species, simulating contact with a large external reservoir. Rate laws for irreversible reactions may be either relative rates or actual rates. If any actual rates are used, the calculation has a time frame. Several forms for actual rate laws are programmed into the code. EQ6 is presently able to model both mineral dissolution and growth kinetics

Closed-time-path functional formalism in curved spacetime: Application to cosmological back-reaction problems

International Nuclear Information System (INIS)

Calzetta, E.; Hu, B.L.

1987-01-01

We discuss the generalization to curved spacetime of a path-integral formalism of quantum field theory based on the sum over paths first going forward in time in the presence of one external source from an in vacuum to a state defined on a hypersurface of constant time in the future, and then backwards in time in the presence of a different source to the same in vacuum. This closed-time-path formalism which generalizes the conventional method based on in-out vacuum persistence amplitudes yields real and causal effective actions, field equations, and expectation values. We apply this method to two problems in semiclassical cosmology. First we study the back reaction of particle production in a radiation-filled Bianchi type-I universe with a conformal scalar field. Unlike the in-out formalism which yields complex geometries the real and causal effective action here yields equations for real effective geometries, with more readily interpretable results. It also provides a clear identification of particle production as a dissipative process in semiclassical theories. In the second problem we calculate the vacuum expectation value of the stress-energy tensor for a nonconformal massive λphi 4 theory in a Robertson-Walker universe. This study serves to illustrate the use of Feynman diagrams and higher-loop calculations in this formalism. It also demonstrates the economy of this method in the calculation of expectation values over the mode-sum Bogolubov transformation methods ordinarily applied to matrix elements calculated in the conventional in-out approach

Accurate prediction of severe allergic reactions by a small set of environmental parameters (NDVI, temperature).

Science.gov (United States)

Notas, George; Bariotakis, Michail; Kalogrias, Vaios; Andrianaki, Maria; Azariadis, Kalliopi; Kampouri, Errika; Theodoropoulou, Katerina; Lavrentaki, Katerina; Kastrinakis, Stelios; Kampa, Marilena; Agouridakis, Panagiotis; Pirintsos, Stergios; Castanas, Elias

2015-01-01

Severe allergic reactions of unknown etiology,necessitating a hospital visit, have an important impact in the life of affected individuals and impose a major economic burden to societies. The prediction of clinically severe allergic reactions would be of great importance, but current attempts have been limited by the lack of a well-founded applicable methodology and the wide spatiotemporal distribution of allergic reactions. The valid prediction of severe allergies (and especially those needing hospital treatment) in a region, could alert health authorities and implicated individuals to take appropriate preemptive measures. In the present report we have collecterd visits for serious allergic reactions of unknown etiology from two major hospitals in the island of Crete, for two distinct time periods (validation and test sets). We have used the Normalized Difference Vegetation Index (NDVI), a satellite-based, freely available measurement, which is an indicator of live green vegetation at a given geographic area, and a set of meteorological data to develop a model capable of describing and predicting severe allergic reaction frequency. Our analysis has retained NDVI and temperature as accurate identifiers and predictors of increased hospital severe allergic reactions visits. Our approach may contribute towards the development of satellite-based modules, for the prediction of severe allergic reactions in specific, well-defined geographical areas. It could also probably be used for the prediction of other environment related diseases and conditions.

Path generation algorithm for UML graphic modeling of aerospace test software

Science.gov (United States)

Qu, MingCheng; Wu, XiangHu; Tao, YongChao; Chen, Chao

2018-03-01

Aerospace traditional software testing engineers are based on their own work experience and communication with software development personnel to complete the description of the test software, manual writing test cases, time-consuming, inefficient, loopholes and more. Using the high reliability MBT tools developed by our company, the one-time modeling can automatically generate test case documents, which is efficient and accurate. UML model to describe the process accurately express the need to rely on the path is reached, the existing path generation algorithm are too simple, cannot be combined into a path and branch path with loop, or too cumbersome, too complicated arrangement generates a path is meaningless, for aerospace software testing is superfluous, I rely on our experience of ten load space, tailor developed a description of aerospace software UML graphics path generation algorithm.

Constrained approximation of effective generators for multiscale stochastic reaction networks and application to conditioned path sampling

Energy Technology Data Exchange (ETDEWEB)

Cotter, Simon L., E-mail: simon.cotter@manchester.ac.uk

2016-10-15

Efficient analysis and simulation of multiscale stochastic systems of chemical kinetics is an ongoing area for research, and is the source of many theoretical and computational challenges. In this paper, we present a significant improvement to the constrained approach, which is a method for computing effective dynamics of slowly changing quantities in these systems, but which does not rely on the quasi-steady-state assumption (QSSA). The QSSA can cause errors in the estimation of effective dynamics for systems where the difference in timescales between the “fast” and “slow” variables is not so pronounced. This new application of the constrained approach allows us to compute the effective generator of the slow variables, without the need for expensive stochastic simulations. This is achieved by finding the null space of the generator of the constrained system. For complex systems where this is not possible, or where the constrained subsystem is itself multiscale, the constrained approach can then be applied iteratively. This results in breaking the problem down into finding the solutions to many small eigenvalue problems, which can be efficiently solved using standard methods. Since this methodology does not rely on the quasi steady-state assumption, the effective dynamics that are approximated are highly accurate, and in the case of systems with only monomolecular reactions, are exact. We will demonstrate this with some numerics, and also use the effective generators to sample paths of the slow variables which are conditioned on their endpoints, a task which would be computationally intractable for the generator of the full system.

Integration of On-Column Chemical Reactions in Protein Characterization by Liquid Chromatography/Mass Spectrometry: Cross-Path Reactive Chromatography.

Science.gov (United States)

Pawlowski, Jake W; Carrick, Ian; Kaltashov, Igor A

2018-01-16

Profiling of complex proteins by means of mass spectrometry (MS) frequently requires that certain chemical modifications of their covalent structure (e.g., reduction of disulfide bonds), be carried out prior to the MS or MS/MS analysis. Traditionally, these chemical reactions take place in the off-line mode to allow the excess reagents (the majority of which interfere with the MS measurements and degrade the analytical signal) to be removed from the protein solution prior to MS measurements. In addition to a significant increase in the analysis time, chemical reactions may result in a partial or full loss of the protein if the modifications adversely affect its stability, e.g,, making it prone to aggregation. In this work we present a new approach to solving this problem by carrying out the chemical reactions online using the reactive chromatography scheme on a size exclusion chromatography (SEC) platform with MS detection. This is achieved by using a cross-path reaction scheme, i.e., by delaying the protein injection onto the SEC column (with respect to the injection of the reagent plug containing a disulfide-reducing agent), which allows the chemical reactions to be carried out inside the column for a limited (and precisely controlled) period of time, while the two plugs overlap inside the column. The reduced protein elutes separately from the unconsumed reagents, allowing the signal suppression in ESI to be avoided and enabling sensitive MS detection. The new method is used to measure fucosylation levels of a plasma protein haptoglobin at the whole protein level following online reduction of disulfide-linked tetrameric species to monomeric units. The feasibility of top-down fragmentation of disulfide-containing proteins is also demonstrated using β 2 -microglobulin and a monoclonal antibody (mAb). The new online technique is both robust and versatile, as the cross-path scheme can be readily expanded to include multiple reactions in a single experiment (as

A comparative study on full diagonalization of Hessian matrix and Gradient-only technique to trace out reaction path in doped noble gas clusters using stochastic optimization

International Nuclear Information System (INIS)

Biring, Shyamal Kumar; Chaudhury, Pinaki

2012-01-01

Highlights: ► Estimation of critical points in Noble-gas clusters. ► Evaluation of first order saddle point or transition states. ► Construction of reaction path for structural change in clusters. ► Use of Monte-Carlo Simulated Annealing to study structural changes. - Abstract: This paper proposes Simulated Annealing based search to locate critical points in mixed noble gas clusters where Ne and Xe are individually doped in Ar-clusters. Using Lennard–Jones (LJ) atomic interaction we try to explore the search process of transformation through Minimum Energy Path (MEP) from one minimum energy geometry to another via first order saddle point on the potential energy surface of the clusters. Here we compare the results based on diagonalization of the full Hessian all through the search and quasi-gradient only technique to search saddle points and construction of reaction path (RP) for three sizes of doped Ar-clusters, (Ar) 19 Ne/Xe,(Ar) 24 Ne/Xe and (Ar) 29 Ne/Xe.

Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model.

Science.gov (United States)

Kroonblawd, Matthew P; Pietrucci, Fabio; Saitta, Antonino Marco; Goldman, Nir

2018-04-10

We demonstrate the capability of creating robust density functional tight binding (DFTB) models for chemical reactivity in prebiotic mixtures through force matching to short time scale quantum free energy estimates. Molecular dynamics using density functional theory (DFT) is a highly accurate approach to generate free energy surfaces for chemical reactions, but the extreme computational cost often limits the time scales and range of thermodynamic states that can feasibly be studied. In contrast, DFTB is a semiempirical quantum method that affords up to a thousandfold reduction in cost and can recover DFT-level accuracy. Here, we show that a force-matched DFTB model for aqueous glycine condensation reactions yields free energy surfaces that are consistent with experimental observations of reaction energetics. Convergence analysis reveals that multiple nanoseconds of combined trajectory are needed to reach a steady-fluctuating free energy estimate for glycine condensation. Predictive accuracy of force-matched DFTB is demonstrated by direct comparison to DFT, with the two approaches yielding surfaces with large regions that differ by only a few kcal mol -1 .

Paths correlation matrix.

Science.gov (United States)

Qian, Weixian; Zhou, Xiaojun; Lu, Yingcheng; Xu, Jiang

2015-09-15

Both the Jones and Mueller matrices encounter difficulties when physically modeling mixed materials or rough surfaces due to the complexity of light-matter interactions. To address these issues, we derived a matrix called the paths correlation matrix (PCM), which is a probabilistic mixture of Jones matrices of every light propagation path. Because PCM is related to actual light propagation paths, it is well suited for physical modeling. Experiments were performed, and the reflection PCM of a mixture of polypropylene and graphite was measured. The PCM of the mixed sample was accurately decomposed into pure polypropylene's single reflection, pure graphite's single reflection, and depolarization caused by multiple reflections, which is consistent with the theoretical derivation. Reflection parameters of rough surface can be calculated from PCM decomposition, and the results fit well with the theoretical calculations provided by the Fresnel equations. These theoretical and experimental analyses verify that PCM is an efficient way to physically model light-matter interactions.

The path to improved reaction rates for astrophysics

International Nuclear Information System (INIS)

Rauscher, T.

2011-01-01

This review focuses on nuclear reactions in astrophysics and, more specifically, on reactions with light ions (nucleons and α particles) proceeding via the strong interaction. It is intended to present the basic definitions essential for studies in nuclear astrophysics, to point out the differences between nuclear reactions taking place in stars and in a terrestrial laboratory, and to illustrate some of the challenges to be faced in theoretical and experimental studies of those reactions. The discussion revolves around the relevant quantities for astrophysics, which are the astrophysical reaction rates. The sensitivity of the reaction rates to the uncertainties in the prediction of various nuclear properties is explored and some guidelines for experimentalists are also provided. (author)

CAST: a new program package for the accurate characterization of large and flexible molecular systems.

Science.gov (United States)

Grebner, Christoph; Becker, Johannes; Weber, Daniel; Bellinger, Daniel; Tafipolski, Maxim; Brückner, Charlotte; Engels, Bernd

2014-09-15

The presented program package, Conformational Analysis and Search Tool (CAST) allows the accurate treatment of large and flexible (macro) molecular systems. For the determination of thermally accessible minima CAST offers the newly developed TabuSearch algorithm, but algorithms such as Monte Carlo (MC), MC with minimization, and molecular dynamics are implemented as well. For the determination of reaction paths, CAST provides the PathOpt, the Nudge Elastic band, and the umbrella sampling approach. Access to free energies is possible through the free energy perturbation approach. Along with a number of standard force fields, a newly developed symmetry-adapted perturbation theory-based force field is included. Semiempirical computations are possible through DFTB+ and MOPAC interfaces. For calculations based on density functional theory, a Message Passing Interface (MPI) interface to the Graphics Processing Unit (GPU)-accelerated TeraChem program is available. The program is available on request. Copyright © 2014 Wiley Periodicals, Inc.

EQ6, a computer program for reaction path modeling of aqueous geochemical systems: Theoretical manual, user`s guide, and related documentation (Version 7.0); Part 4

Energy Technology Data Exchange (ETDEWEB)

Wolery, T.J.; Daveler, S.A.

1992-10-09

EQ6 is a FORTRAN computer program in the EQ3/6 software package (Wolery, 1979). It calculates reaction paths (chemical evolution) in reacting water-rock and water-rock-waste systems. Speciation in aqueous solution is an integral part of these calculations. EQ6 computes models of titration processes (including fluid mixing), irreversible reaction in closed systems, irreversible reaction in some simple kinds of open systems, and heating or cooling processes, as well as solve ``single-point`` thermodynamic equilibrium problems. A reaction path calculation normally involves a sequence of thermodynamic equilibrium calculations. Chemical evolution is driven by a set of irreversible reactions (i.e., reactions out of equilibrium) and/or changes in temperature and/or pressure. These irreversible reactions usually represent the dissolution or precipitation of minerals or other solids. The code computes the appearance and disappearance of phases in solubility equilibrium with the water. It finds the identities of these phases automatically. The user may specify which potential phases are allowed to form and which are not. There is an option to fix the fugacities of specified gas species, simulating contact with a large external reservoir. Rate laws for irreversible reactions may be either relative rates or actual rates. If any actual rates are used, the calculation has a time frame. Several forms for actual rate laws are programmed into the code. EQ6 is presently able to model both mineral dissolution and growth kinetics.

Reaction path analysis of sodium-water reaction phenomena in support of chemical reaction model development

International Nuclear Information System (INIS)

Kikuchi, Shin; Ohshima, Hiroyuki; Hashimoto, Kenro

2011-01-01

Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule to the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. The results are used as the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by JAEA toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR). (author)

Fast exploration of an optimal path on the multidimensional free energy surface

Science.gov (United States)

Chen, Changjun

2017-01-01

In a reaction, determination of an optimal path with a high reaction rate (or a low free energy barrier) is important for the study of the reaction mechanism. This is a complicated problem that involves lots of degrees of freedom. For simple models, one can build an initial path in the collective variable space by the interpolation method first and then update the whole path constantly in the optimization. However, such interpolation method could be risky in the high dimensional space for large molecules. On the path, steric clashes between neighboring atoms could cause extremely high energy barriers and thus fail the optimization. Moreover, performing simulations for all the snapshots on the path is also time-consuming. In this paper, we build and optimize the path by a growing method on the free energy surface. The method grows a path from the reactant and extends its length in the collective variable space step by step. The growing direction is determined by both the free energy gradient at the end of the path and the direction vector pointing at the product. With fewer snapshots on the path, this strategy can let the path avoid the high energy states in the growing process and save the precious simulation time at each iteration step. Applications show that the presented method is efficient enough to produce optimal paths on either the two-dimensional or the twelve-dimensional free energy surfaces of different small molecules. PMID:28542475

Path-oriented early reaction to approaching disruptions in ASDEX Upgrade and TCV in view of the future needs for ITER and DEMO

Science.gov (United States)

Maraschek, M.; Gude, A.; Igochine, V.; Zohm, H.; Alessi, E.; Bernert, M.; Cianfarani, C.; Coda, S.; Duval, B.; Esposito, B.; Fietz, S.; Fontana, M.; Galperti, C.; Giannone, L.; Goodman, T.; Granucci, G.; Marelli, L.; Novak, S.; Paccagnella, R.; Pautasso, G.; Piovesan, P.; Porte, L.; Potzel, S.; Rapson, C.; Reich, M.; Sauter, O.; Sheikh, U.; Sozzi, C.; Spizzo, G.; Stober, J.; Treutterer, W.; ZancaP; ASDEX Upgrade Team; TCV Team; the EUROfusion MST1 Team

2018-01-01

Routine reaction to approaching disruptions in tokamaks is currently largely limited to machine protection by mitigating an ongoing disruption, which remains a basic requirement for ITER and DEMO [1]. Nevertheless, a mitigated disruption still generates stress to the device. Additionally, in future fusion devices, high-performance discharge time itself will be very valuable. Instead of reacting only on generic features, occurring shortly before the disruption, the ultimate goal is to actively avoid approaching disruptions at an early stage, sustain the discharges whenever possible and restrict mitigated disruptions to major failures. Knowledge of the most relevant root causes and the corresponding chain of events leading to disruption, the disruption path, is a prerequisite. For each disruption path, physics-based sensors and adequate actuators must be defined and their limitations considered. Early reaction facilitates the efficiency of the actuators and enhances the probability of a full recovery. Thus, sensors that detect potential disruptions in time are to be identified. Once the entrance into a disruption path is detected, we propose a hierarchy of actions consisting of (I) recovery of the discharge to full performance or at least continuation with a less disruption-prone backup scenario, (II) complete avoidance of disruption to sustain the discharge or at least delay it for a controlled termination and, (III), only as last resort, a disruption mitigation. Based on the understanding of disruption paths, a hierarchical and path-specific handling strategy must be developed. Such schemes, testable in present devices, could serve as guidelines for ITER and DEMO operation. For some disruption paths, experiments have been performed at ASDEX Upgrade and TCV. Disruptions were provoked in TCV by impurity injection into ELMy H-mode discharges and in ASDEX Upgrade by forcing a density limit in H-mode discharges. The new approach proposed in this paper is discussed for

Modeling interfacial glass-water reactions: recent advances and current limitations

International Nuclear Information System (INIS)

Pierce, Eric M.; Frugier, Pierre; Criscenti, Louise J.; Kwon, Kideok D.; Kerisit, Sebastien N.

2014-01-01

Describing the reactions that occur at the glass-water interface and control the development of the altered layer constitutes one of the main scientific challenges impeding existing models from providing accurate radionuclide release estimates. Radionuclide release estimates are a critical component of the safety basis for geologic repositories. The altered layer (i.e., amorphous hydrated surface layer and crystalline reaction products) represents a complex region, both physically and chemically, sandwiched between two distinct boundaries-pristine glass surface at the inner most interface and aqueous solution at the outer most interface. Computational models, spanning different length and timescales, are currently being developed to improve our understanding of this complex and dynamic process with the goal of accurately describing the mesoscale changes that occur as the system evolves. These modeling approaches include geochemical simulations (i.e., classical reaction path simulations and glass reactivity in allowance for alteration layer simulations), Monte Carlo simulations, and molecular dynamics methods. Discussed in this manuscript are the advances and limitations of each modeling approach placed in the context of the glass-water reaction and how collectively these approaches provide insights into the mechanisms that control the formation and evolution of altered layers. New results are presented as examples of each approach. (authors)

A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

International Nuclear Information System (INIS)

Nguyen, Trong-Nghia; Putikam, Raghunath; Lin, M. C.

2015-01-01

We have discovered a new and highly competitive product channel in the unimolecular decay process for small Criegee intermediates, CH 2 OO and anti/syn-CH 3 C(H)OO, occurring by intramolecular insertion reactions via a roaming-like transition state (TS) based on quantum-chemical calculations. Our results show that in the decomposition of CH 2 OO and anti-CH 3 C(H)OO, the predominant paths directly produce cis-HC(O)OH and syn-CH 3 C(O)OH acids with >110 kcal/mol exothermicities via loose roaming-like insertion TSs involving the terminal O atom and the neighboring C–H bonds. For syn-CH 3 C(H)OO, the major decomposition channel occurs by abstraction of a H atom from the CH 3 group by the terminal O atom producing CH 2 C(H)O–OH. At 298 K, the intramolecular insertion process in CH 2 OO was found to be 600 times faster than the commonly assumed ring-closing reaction

A solution for measuring accurate reaction time to visual stimuli realized with a programmable microcontroller.

Science.gov (United States)

Ohyanagi, Toshio; Sengoku, Yasuhito

2010-02-01

This article presents a new solution for measuring accurate reaction time (SMART) to visual stimuli. The SMART is a USB device realized with a Cypress Programmable System-on-Chip (PSoC) mixed-signal array programmable microcontroller. A brief overview of the hardware and firmware of the PSoC is provided, together with the results of three experiments. In Experiment 1, we investigated the timing accuracy of the SMART in measuring reaction time (RT) under different conditions of operating systems (OSs; Windows XP or Vista) and monitor displays (a CRT or an LCD). The results indicated that the timing error in measuring RT by the SMART was less than 2 msec, on average, under all combinations of OS and display and that the SMART was tolerant to jitter and noise. In Experiment 2, we tested the SMART with 8 participants. The results indicated that there was no significant difference among RTs obtained with the SMART under the different conditions of OS and display. In Experiment 3, we used Microsoft (MS) PowerPoint to present visual stimuli on the display. We found no significant difference in RTs obtained using MS DirectX technology versus using the PowerPoint file with the SMART. We are certain that the SMART is a simple and practical solution for measuring RTs accurately. Although there are some restrictions in using the SMART with RT paradigms, the SMART is capable of providing both researchers and health professionals working in clinical settings with new ways of using RT paradigms in their work.

Solar array deployment analysis considering path-dependent behavior of a tape spring hinge

Energy Technology Data Exchange (ETDEWEB)

Kim, Kyung Won; Park, Young Jin [KAIST, Daejeon (Korea, Republic of)

2015-05-15

Solar array deployment analysis is conducted considering the path-dependent nonlinear behavior of tape spring hinge. Such hinges offer many advantages over rigid hinges; they are self-deployable, self-locking, lightweight, and simple. However, they show strongly nonlinear behavior with respect to rotation angle, making deployment analysis difficult. To accurately consider the characteristics of tape spring hinges for deployment analysis, a path-dependent path identification (PI) method for tracing the previous path of the moment is introduced. To analyze the deployment motion, the governing equation for solar array deployment is derived within the framework of Kane's dynamic equation for three deployable solar panels. The numerical solution is compared with the Recurdyn's multi-body dynamics analysis solution using experimentally measured moment-rotation profiles. Solar array deployment analysis is conducted by considering and not considering the path-dependent PI method. This simulation example shows that the proposed path-dependent PI method is very effective for accurately predicting the deployment motion.

Calculation of reaction energies and adiabatic temperatures for waste tank reactions

International Nuclear Information System (INIS)

Burger, L.L.

1995-10-01

Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in Hanford Site underground waste storage tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. The chemical hazards are a function of several interrelated factors, including the amount of energy (heat) produced, how fast it is produced, and the thermal absorption and heat transfer properties of the system. The reaction path(s) will determine the amount of energy produced and kinetics will determine the rate that it is produced. The tanks also contain many inorganic compounds inert to oxidation. These compounds act as diluents and can inhibit exothermic reactions because of their heat capacity and thus, in contrast to the oxidizable compounds, provide mitigation of hazardous reactions. In this report the energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction-mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature; the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature which may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated. Reactions taking different paths, forming different products such as N 2 O in place of N 2 are also considered, as are reactions where an excess of caustic is present. Oxidants other than nitrate and nitrite are considered briefly

Calculation of reaction energies and adiabatic temperatures for waste tank reactions

Energy Technology Data Exchange (ETDEWEB)

Burger, L.L.

1995-10-01

Continual concern has been expressed over potentially hazardous exothermic reactions that might occur in Hanford Site underground waste storage tanks. These tanks contain many different oxidizable compounds covering a wide range of concentrations. The chemical hazards are a function of several interrelated factors, including the amount of energy (heat) produced, how fast it is produced, and the thermal absorption and heat transfer properties of the system. The reaction path(s) will determine the amount of energy produced and kinetics will determine the rate that it is produced. The tanks also contain many inorganic compounds inert to oxidation. These compounds act as diluents and can inhibit exothermic reactions because of their heat capacity and thus, in contrast to the oxidizable compounds, provide mitigation of hazardous reactions. In this report the energy that may be released when various organic and inorganic compounds react is computed as a function of the reaction-mix composition and the temperature. The enthalpy, or integrated heat capacity, of these compounds and various reaction products is presented as a function of temperature; the enthalpy of a given mixture can then be equated to the energy release from various reactions to predict the maximum temperature which may be reached. This is estimated for several different compositions. Alternatively, the amounts of various diluents required to prevent the temperature from reaching a critical value can be estimated. Reactions taking different paths, forming different products such as N{sub 2}O in place of N{sub 2} are also considered, as are reactions where an excess of caustic is present. Oxidants other than nitrate and nitrite are considered briefly.

A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

Energy Technology Data Exchange (ETDEWEB)

Nguyen, Trong-Nghia [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan (China); Department of Physical Chemistry, Hanoi University of Science and Technology, Hanoi (Viet Nam); Putikam, Raghunath; Lin, M. C., E-mail: chemmcl@emory.edu [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan (China)

2015-03-28

We have discovered a new and highly competitive product channel in the unimolecular decay process for small Criegee intermediates, CH{sub 2}OO and anti/syn-CH{sub 3}C(H)OO, occurring by intramolecular insertion reactions via a roaming-like transition state (TS) based on quantum-chemical calculations. Our results show that in the decomposition of CH{sub 2}OO and anti-CH{sub 3}C(H)OO, the predominant paths directly produce cis-HC(O)OH and syn-CH{sub 3}C(O)OH acids with >110 kcal/mol exothermicities via loose roaming-like insertion TSs involving the terminal O atom and the neighboring C–H bonds. For syn-CH{sub 3}C(H)OO, the major decomposition channel occurs by abstraction of a H atom from the CH{sub 3} group by the terminal O atom producing CH{sub 2}C(H)O–OH. At 298 K, the intramolecular insertion process in CH{sub 2}OO was found to be 600 times faster than the commonly assumed ring-closing reaction.

The experimental electron mean-free-path in Si under typical (S)TEM conditions

International Nuclear Information System (INIS)

Potapov, P.L.

2014-01-01

The electron mean-free-path in Si was measured by EELS using the test structure with the certified dimensions as a calibration standard. In a good agreement with the previous CBED measurements, the mean-free-path is 150 nm for 200 keV and 179 nm for 300 keV energy of primary electrons at large collection angles. These values are accurately predicted by the model of Iakoubovskii et al. while the model of Malis et al. incorporated in common microscopy software underestimates the mean-free-path by 15% at least. Correspondingly, the thickness of TEM samples reported in many studies of the Si-based materials last decades might be noticeably underestimated. - Highlights: • The electron inelastic mean-free-path in Si is measured for the typical (S)TEM conditions. • These reference values allow for accurate determination of the lamella thickness by EELS. • The theoretical model by Malis et al. underestimates the mean-free-path values

Accurate multiplicity scaling in isotopically conjugate reactions

International Nuclear Information System (INIS)

Golokhvastov, A.I.

1989-01-01

The generation of accurate scaling of mutiplicity distributions is presented. The distributions of π - mesons (negative particles) and π + mesons in different nucleon-nucleon interactions (PP, NP and NN) are described by the same universal function Ψ(z) and the same energy dependence of the scale parameter which determines the stretching factor for the unit function Ψ(z) to obtain the desired multiplicity distribution. 29 refs.; 6 figs

Classical Wigner method with an effective quantum force: application to reaction rates.

Science.gov (United States)

Poulsen, Jens Aage; Li, Huaqing; Nyman, Gunnar

2009-07-14

We construct an effective "quantum force" to be used in the classical molecular dynamics part of the classical Wigner method when determining correlation functions. The quantum force is obtained by estimating the most important short time separation of the Feynman paths that enter into the expression for the correlation function. The evaluation of the force is then as easy as classical potential energy evaluations. The ideas are tested on three reaction rate problems. The resulting transmission coefficients are in much better agreement with accurate results than transmission coefficients from the ordinary classical Wigner method.

Flight Path Recovery System (FPRS) design study

International Nuclear Information System (INIS)

1978-09-01

The study contained herein presents a design for a Flight Path Recovery System (FPPS) for use in the NURE Program which will be more accurate than systems presently used, provide position location data in digital form suitable for automatic data processing, and provide for flight path recovery in a more economic and operationally suitable manner. The design is based upon the use of presently available hardware and technoloy, and presents little, it any, development risk. In addition, a Flight Test Plan designed to test the FPRS design concept is presented

Flight Path Recovery System (FPRS) design study

Energy Technology Data Exchange (ETDEWEB)

1978-09-01

The study contained herein presents a design for a Flight Path Recovery System (FPPS) for use in the NURE Program which will be more accurate than systems presently used, provide position location data in digital form suitable for automatic data processing, and provide for flight path recovery in a more economic and operationally suitable manner. The design is based upon the use of presently available hardware and technoloy, and presents little, it any, development risk. In addition, a Flight Test Plan designed to test the FPRS design concept is presented.

Automated path length and M56 measurements at Jefferson Lab

International Nuclear Information System (INIS)

Hardy, D.; Tang, J.; Legg, R.

1997-01-01

Accurate measurement of path length and path length changes versus momentum (M 56 ) are critical for maintaining minimum beam energy spread in the CEBAF (Continuous Electron Beam Accelerator Facility) accelerator at the Thomas Jefferson National Accelerator Facility (Jefferson Lab). The relative path length for each circuit of the beam (1256m) must be equal within 1.5 degrees of 1497 MHz RF phase. A relative path length measurement is made by measuring the relative phases of RF signals from a cavity that is separately excited for each pass of a 4.2 μs pulsed beam. This method distinguishes the path length to less than 0.5 path length error. The development of a VME based automated measurement system for path length and M 56 has contributed to faster machine setup time and has the potential for use as a feedback parameter for automated control

Nonadiabatic transition path sampling

International Nuclear Information System (INIS)

Sherman, M. C.; Corcelli, S. A.

2016-01-01

Fewest-switches surface hopping (FSSH) is combined with transition path sampling (TPS) to produce a new method called nonadiabatic path sampling (NAPS). The NAPS method is validated on a model electron transfer system coupled to a Langevin bath. Numerically exact rate constants are computed using the reactive flux (RF) method over a broad range of solvent frictions that span from the energy diffusion (low friction) regime to the spatial diffusion (high friction) regime. The NAPS method is shown to quantitatively reproduce the RF benchmark rate constants over the full range of solvent friction. Integrating FSSH within the TPS framework expands the applicability of both approaches and creates a new method that will be helpful in determining detailed mechanisms for nonadiabatic reactions in the condensed-phase.

Path tracking control of an omni-directional walker considering pressures from a user.

Science.gov (United States)

Tan, Renpeng; Wang, Shuoyu; Jiang, Yinlai; Ishida, Kenji; Fujie, Masakatsu G

2013-01-01

An omni-directional walker (ODW) is being developed to support the people with walking disabilities to do walking rehabilitation. The training paths, which the user follows in the rehabilitation, are defined by physical therapists and stored in the ODW. In order to obtain a good training effect, the defined training paths need to be performed accurately. However, the ODW deviates from the training path in real rehabilitation, which is caused by the variation of the whole system's parameters due to the force from the user. In this paper, the characteristics of pressures from a user are measured, based on which an adaptive controller is proposed to deal with this problem, and validated in an experiment in which a pseudo handicapped person follows the ODW. The experimental results show that the proposed method can control the ODW to accurately follow the defined path with or without a user.

Path Transmissibility Analysis Considering Two Types of Correlations in Hydropower Stations

Directory of Open Access Journals (Sweden)

Baoping Zhi

2013-01-01

Full Text Available A new vibration model is built by introducing the head-cover vibration transfer path based on a previous analysis of the vertical vibration model for hydropower station units and powerhouses. This research focuses on disturbance- and parameter-related transfer paths in a practical situation. In a complex situation, the application of the stochastic perturbation method is expanded using an algebra synthesis method the Hadamard product, and theoretical analyses, and numerical simulations of transfer paths in the new vibration model are carried out through the expanded perturbation method. The path transfer force, the path transmissibility, and the path disturbance ranges in the frequency domain are provided. The results indicate that the methods proposed in this study can efficiently reduce the disturbance range and can accurately analyze the transfer paths of hydraulic-source vertical vibration in hydropower stations.

[Dual insertion paths design characteristics and short-term clinical observation of rotational path removable partial dentures].

Science.gov (United States)

Li, Jian; Jiang, Ting; Li, Sai; Chen, Wei

2013-02-18

To investigate design methods of dual insertion paths and observe a short-term clinic overview of rotational path removable partial dentures (RPDs). In the study, 40 patients with partial edentulous arches were included and divided into two groups. The patients in group one were restored with rotational path RPDs (10 Kennedy class III and 10 Kennedy class IV respectively). The patients in group two (20 patients), whose edentulous area was matched with the patients' in group one, were restored with the linear path RPDs. After surveying and simulative preparation on diagnostic casts, the basic laws of designing rotational path RPDs were summarized. The oral preparation was accurately performed under the guidance of indices made on diagnostic casts after simulative preparation. The 40 dentures were recalled two weeks and one year after the insertion. The evaluations of the clinic outcome, including retention, stability, mastication function, esthetics and wearing convenience, were marked out as good, acceptable, and poor. The comparison of the evaluation results was performed between the two groups. In the rotational path design for Kennedy class III or IV RPDs, the angles (α) of dual insertion paths should be designed within a scope, approximate 10°-15°.When the angle (α) became larger, the denture retention turned to be better, but accordingly the posterior abutments needed more preparation. In the clinical application, the first insertions of the 40 dentures were all favorably accomplished. When the rotational path RPDs were compared to linear path RPDs, the time consuming on first insertion had no statistical difference[(32±8) min and (33±8) min respectively, P>0.05]. Recalled two weeks and one year after the insertion, in the esthetics evaluation, 20 rotational path RPDs were all evaluated as "A", but only 7(two weeks after) and 6 (one year after) linear path RPDs were evaluated as "A"(P<0.05). There was no significant difference in other evaluation results

An analysis of 3D particle path integration algorithms

International Nuclear Information System (INIS)

Darmofal, D.L.; Haimes, R.

1996-01-01

Several techniques for the numerical integration of particle paths in steady and unsteady vector (velocity) fields are analyzed. Most of the analysis applies to unsteady vector fields, however, some results apply to steady vector field integration. Multistep, multistage, and some hybrid schemes are considered. It is shown that due to initialization errors, many unsteady particle path integration schemes are limited to third-order accuracy in time. Multistage schemes require at least three times more internal data storage than multistep schemes of equal order. However, for timesteps within the stability bounds, multistage schemes are generally more accurate. A linearized analysis shows that the stability of these integration algorithms are determined by the eigenvalues of the local velocity tensor. Thus, the accuracy and stability of the methods are interpreted with concepts typically used in critical point theory. This paper shows how integration schemes can lead to erroneous classification of critical points when the timestep is finite and fixed. For steady velocity fields, we demonstrate that timesteps outside of the relative stability region can lead to similar integration errors. From this analysis, guidelines for accurate timestep sizing are suggested for both steady and unsteady flows. In particular, using simulation data for the unsteady flow around a tapered cylinder, we show that accurate particle path integration requires timesteps which are at most on the order of the physical timescale of the flow

Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis.

Science.gov (United States)

Kearns, F L; Hudson, P S; Boresch, S; Woodcock, H L

2016-01-01

Enzyme activity is inherently linked to free energies of transition states, ligand binding, protonation/deprotonation, etc.; these free energies, and thus enzyme function, can be affected by residue mutations, allosterically induced conformational changes, and much more. Therefore, being able to predict free energies associated with enzymatic processes is critical to understanding and predicting their function. Free energy simulation (FES) has historically been a computational challenge as it requires both the accurate description of inter- and intramolecular interactions and adequate sampling of all relevant conformational degrees of freedom. The hybrid quantum mechanical molecular mechanical (QM/MM) framework is the current tool of choice when accurate computations of macromolecular systems are essential. Unfortunately, robust and efficient approaches that employ the high levels of computational theory needed to accurately describe many reactive processes (ie, ab initio, DFT), while also including explicit solvation effects and accounting for extensive conformational sampling are essentially nonexistent. In this chapter, we will give a brief overview of two recently developed methods that mitigate several major challenges associated with QM/MM FES: the QM non-Boltzmann Bennett's acceptance ratio method and the QM nonequilibrium work method. We will also describe usage of these methods to calculate free energies associated with (1) relative properties and (2) along reaction paths, using simple test cases with relevance to enzymes examples. © 2016 Elsevier Inc. All rights reserved.

Using step and path selection functions for estimating resistance to movement: Pumas as a case study

Science.gov (United States)

Katherine A. Zeller; Kevin McGarigal; Samuel A. Cushman; Paul Beier; T. Winston Vickers; Walter M. Boyce

2015-01-01

GPS telemetry collars and their ability to acquire accurate and consistently frequent locations have increased the use of step selection functions (SSFs) and path selection functions (PathSFs) for studying animal movement and estimating resistance. However, previously published SSFs and PathSFs often do not accommodate multiple scales or multiscale modeling....

Optimal control of a Cope rearrangement by coupling the reaction path to a dissipative bath or a second active mode

International Nuclear Information System (INIS)

Chenel, A.; Meier, C.; Dive, G.; Desouter-Lecomte, M.

2015-01-01

We compare the strategy found by the optimal control theory in a complex molecular system according to the active subspace coupled to the field. The model is the isomerization during a Cope rearrangement of Thiele’s ester that is the most stable dimer obtained by the dimerization of methyl-cyclopentadienenylcarboxylate. The crudest partitioning consists in retaining in the active space only the reaction coordinate, coupled to a dissipative bath of harmonic oscillators which are not coupled to the field. The control then fights against dissipation by accelerating the passage across the transition region which is very wide and flat in a Cope reaction. This mechanism has been observed in our previous simulations [Chenel et al., J. Phys. Chem. A 116, 11273 (2012)]. We compare here, the response of the control field when the reaction path is coupled to a second active mode. Constraints on the integrated intensity and on the maximum amplitude of the fields are imposed limiting the control landscape. Then, optimum field from one-dimensional simulation cannot provide a very high yield. Better guess fields based on the two-dimensional model allow the control to exploit different mechanisms providing a high control yield. By coupling the reaction surface to a bath, we confirm the link between the robustness of the field against dissipation and the time spent in the delocalized states above the transition barrier

Exploring Embedded Path Capacity Estimation in TCP Receiver

NARCIS (Netherlands)

Marcondes, Cesar; Sanadidi, M.Y.; Gerla, Mario; Martinello, Magnos; de Souza Schwartz, Ramon

2007-01-01

Accurate estimation of network characteristics, such as capacity, based on non-intrusive measurements is a fundamental desire of several applications. For instance, P2P applications that build overlay networks can use path capacity for optimizing network performance. We present a simple technique to

A fast tomographic method for searching the minimum free energy path

International Nuclear Information System (INIS)

Chen, Changjun; Huang, Yanzhao; Xiao, Yi; Jiang, Xuewei

2014-01-01

Minimum Free Energy Path (MFEP) provides a lot of important information about the chemical reactions, like the free energy barrier, the location of the transition state, and the relative stability between reactant and product. With MFEP, one can study the mechanisms of the reaction in an efficient way. Due to a large number of degrees of freedom, searching the MFEP is a very time-consuming process. Here, we present a fast tomographic method to perform the search. Our approach first calculates the free energy surfaces in a sequence of hyperplanes perpendicular to a transition path. Based on an objective function and the free energy gradient, the transition path is optimized in the collective variable space iteratively. Applications of the present method to model systems show that our method is practical. It can be an alternative approach for finding the state-to-state MFEP

Quantifying tight-gas sandstone permeability via critical path analysis

Science.gov (United States)

Rock permeability has been actively investigated over the past several decades by the geosciences community. However, its accurate estimation still presents significant technical challenges, especially in spatially complex rocks. In this letter, we apply critical path analysis (CPA) to estimate perm...

Path stability of a crack with an eigenstrain

International Nuclear Information System (INIS)

Beom, Hyeon Gyu; Kim, Yu Hwan; Cho, Chong Du; Kim, Chang Boo

2006-01-01

A slightly curved crack with an eigenstrain is considered. Solutions for a slightly curved crack in a linear isotropic material under asymptotic loading as well as for a slightly curved crack in a linear isotropic material with a concentrated force are obtained from perturbation analyses, which are accurate to the first order of the parameter representing the non-straightness. Stress intensity factors for a slightly curved crack with an eigenstrain are obtained from the perturbation solutions by using a body force analogy. Particular attention is given to the crack path stability under mode I loading. A new parameter of crack path stability is proposed for a crack with an eigenstrain. The path stability of a crack with steady state growth in a transforming material and a ferroelectric material is examined

Accurate hardening modeling as basis for the realistic simulation of sheet forming processes with complex strain-path changes

International Nuclear Information System (INIS)

Levkovitch, Vladislav; Svendsen, Bob

2007-01-01

Sheet metal forming involves large strains and severe strain-path changes. Large plastic strains lead in many metals to the development of persistent dislocation structures resulting in strong flow anisotropy. This induced anisotropic behavior manifests itself in the case of a strain path change through very different stress-strain responses depending on the type of the strain-path change. While many metals exhibit a drop of the yield stress (Bauschinger effect) after a load reversal, some metals show an increase of the yield stress after an orthogonal strain-path change (so-called cross hardening). To model the Bauschinger effect, kinematic hardening has been successfully used for years. However, the usage of the kinematic hardening leads automatically to a drop of the yield stress after an orthogonal strain-path change contradicting tests exhibiting the cross hardening effect. Another effect, not accounted for in the classical elasto-plasticity, is the difference between the tensile and compressive strength, exhibited e.g. by some steel materials. In this work we present a phenomenological material model whose structure is motivated by polycrystalline modeling that takes into account the evolution of polarized dislocation structures on the grain level - the main cause of the induced flow anisotropy on the macroscopic level. The model considers besides the movement of the yield surface and its proportional expansion, as it is the case in conventional plasticity, also the changes of the yield surface shape (distortional hardening) and accounts for the pressure dependence of the flow stress. All these additional attributes turn out to be essential to model the stress-strain response of dual phase high strength steels subjected to non-proportional loading

Accurate Hardening Modeling As Basis For The Realistic Simulation Of Sheet Forming Processes With Complex Strain-Path Changes

International Nuclear Information System (INIS)

Levkovitch, Vladislav; Svendsen, Bob

2007-01-01

Sheet metal forming involves large strains and severe strain-path changes. Large plastic strains lead in many metals to the development of persistent dislocation structures resulting in strong flow anisotropy. This induced anisotropic behavior manifests itself in the case of a strain path change through very different stress-strain responses depending on the type of the strain-path change. While many metals exhibit a drop of the yield stress (Bauschinger effect) after a load reversal, some metals show an increase of the yield stress after an orthogonal strain-path change (so-called cross hardening). To model the Bauschinger effect, kinematic hardening has been successfully used for years. However, the usage of the kinematic hardening leads automatically to a drop of the yield stress after an orthogonal strain-path change contradicting tests exhibiting the cross hardening effect. Another effect, not accounted for in the classical elasto-plasticity, is the difference between the tensile and compressive strength, exhibited e.g. by some steel materials. In this work we present a phenomenological material model whose structure is motivated by polycrystalline modeling that takes into account the evolution of polarized dislocation structures on the grain level - the main cause of the induced flow anisotropy on the macroscopic level. The model considers besides the movement of the yield surface and its proportional expansion, as it is the case in conventional plasticity, also the changes of the yield surface shape (distortional hardening) and accounts for the pressure dependence of the flow stress. All these additional attributes turn out to be essential to model the stress-strain response of dual phase high strength steels subjected to non-proportional loading

Accurate quantification of microRNA via single strand displacement reaction on DNA origami motif.

Directory of Open Access Journals (Sweden)

Jie Zhu

Full Text Available DNA origami is an emerging technology that assembles hundreds of staple strands and one single-strand DNA into certain nanopattern. It has been widely used in various fields including detection of biological molecules such as DNA, RNA and proteins. MicroRNAs (miRNAs play important roles in post-transcriptional gene repression as well as many other biological processes such as cell growth and differentiation. Alterations of miRNAs' expression contribute to many human diseases. However, it is still a challenge to quantitatively detect miRNAs by origami technology. In this study, we developed a novel approach based on streptavidin and quantum dots binding complex (STV-QDs labeled single strand displacement reaction on DNA origami to quantitatively detect the concentration of miRNAs. We illustrated a linear relationship between the concentration of an exemplary miRNA as miRNA-133 and the STV-QDs hybridization efficiency; the results demonstrated that it is an accurate nano-scale miRNA quantifier motif. In addition, both symmetrical rectangular motif and asymmetrical China-map motif were tested. With significant linearity in both motifs, our experiments suggested that DNA Origami motif with arbitrary shape can be utilized in this method. Since this DNA origami-based method we developed owns the unique advantages of simple, time-and-material-saving, potentially multi-targets testing in one motif and relatively accurate for certain impurity samples as counted directly by atomic force microscopy rather than fluorescence signal detection, it may be widely used in quantification of miRNAs.

Accurate Quantification of microRNA via Single Strand Displacement Reaction on DNA Origami Motif

Science.gov (United States)

Lou, Jingyu; Li, Weidong; Li, Sheng; Zhu, Hongxin; Yang, Lun; Zhang, Aiping; He, Lin; Li, Can

2013-01-01

DNA origami is an emerging technology that assembles hundreds of staple strands and one single-strand DNA into certain nanopattern. It has been widely used in various fields including detection of biological molecules such as DNA, RNA and proteins. MicroRNAs (miRNAs) play important roles in post-transcriptional gene repression as well as many other biological processes such as cell growth and differentiation. Alterations of miRNAs' expression contribute to many human diseases. However, it is still a challenge to quantitatively detect miRNAs by origami technology. In this study, we developed a novel approach based on streptavidin and quantum dots binding complex (STV-QDs) labeled single strand displacement reaction on DNA origami to quantitatively detect the concentration of miRNAs. We illustrated a linear relationship between the concentration of an exemplary miRNA as miRNA-133 and the STV-QDs hybridization efficiency; the results demonstrated that it is an accurate nano-scale miRNA quantifier motif. In addition, both symmetrical rectangular motif and asymmetrical China-map motif were tested. With significant linearity in both motifs, our experiments suggested that DNA Origami motif with arbitrary shape can be utilized in this method. Since this DNA origami-based method we developed owns the unique advantages of simple, time-and-material-saving, potentially multi-targets testing in one motif and relatively accurate for certain impurity samples as counted directly by atomic force microscopy rather than fluorescence signal detection, it may be widely used in quantification of miRNAs. PMID:23990889

Accurate quantification of microRNA via single strand displacement reaction on DNA origami motif.

Science.gov (United States)

Zhu, Jie; Feng, Xiaolu; Lou, Jingyu; Li, Weidong; Li, Sheng; Zhu, Hongxin; Yang, Lun; Zhang, Aiping; He, Lin; Li, Can

2013-01-01

DNA origami is an emerging technology that assembles hundreds of staple strands and one single-strand DNA into certain nanopattern. It has been widely used in various fields including detection of biological molecules such as DNA, RNA and proteins. MicroRNAs (miRNAs) play important roles in post-transcriptional gene repression as well as many other biological processes such as cell growth and differentiation. Alterations of miRNAs' expression contribute to many human diseases. However, it is still a challenge to quantitatively detect miRNAs by origami technology. In this study, we developed a novel approach based on streptavidin and quantum dots binding complex (STV-QDs) labeled single strand displacement reaction on DNA origami to quantitatively detect the concentration of miRNAs. We illustrated a linear relationship between the concentration of an exemplary miRNA as miRNA-133 and the STV-QDs hybridization efficiency; the results demonstrated that it is an accurate nano-scale miRNA quantifier motif. In addition, both symmetrical rectangular motif and asymmetrical China-map motif were tested. With significant linearity in both motifs, our experiments suggested that DNA Origami motif with arbitrary shape can be utilized in this method. Since this DNA origami-based method we developed owns the unique advantages of simple, time-and-material-saving, potentially multi-targets testing in one motif and relatively accurate for certain impurity samples as counted directly by atomic force microscopy rather than fluorescence signal detection, it may be widely used in quantification of miRNAs.

Capture reactions on C-14 in nonstandard big bang nucleosynthesis

Science.gov (United States)

Wiescher, Michael; Gorres, Joachim; Thielemann, Friedrich-Karl

1990-01-01

Nonstandard big bang nucleosynthesis leads to the production of C-14. The further reaction path depends on the depletion of C-14 by either photon, alpha, or neutron capture reactions. The nucleus C-14 is of particular importance in these scenarios because it forms a bottleneck for the production of heavier nuclei A greater than 14. The reaction rates of all three capture reactions at big bang conditions are discussed, and it is shown that the resulting reaction path, leading to the production of heavier elements, is dominated by the (p, gamma) and (n, gamma) rates, contrary to earlier suggestions.

The mean free path of protons in nuclei and the nuclear radius

International Nuclear Information System (INIS)

Dymarz, R.; Kohmura, T.

1983-01-01

We determine the mean free path of protons in nuclei in the energy range 40-1000 MeV. We find that it is necessary to use in the calculation of the mean free path the nuclear radius R which reproduces the reaction and total cross sections consistently and that this radius leads to a rather small mean free path which is comparable with the value obtained in the microscopic calculation in the whole energy region. (orig.)

A Vision-Aided 3D Path Teaching Method before Narrow Butt Joint Welding.

Science.gov (United States)

Zeng, Jinle; Chang, Baohua; Du, Dong; Peng, Guodong; Chang, Shuhe; Hong, Yuxiang; Wang, Li; Shan, Jiguo

2017-05-11

For better welding quality, accurate path teaching for actuators must be achieved before welding. Due to machining errors, assembly errors, deformations, etc., the actual groove position may be different from the predetermined path. Therefore, it is significant to recognize the actual groove position using machine vision methods and perform an accurate path teaching process. However, during the teaching process of a narrow butt joint, the existing machine vision methods may fail because of poor adaptability, low resolution, and lack of 3D information. This paper proposes a 3D path teaching method for narrow butt joint welding. This method obtains two kinds of visual information nearly at the same time, namely 2D pixel coordinates of the groove in uniform lighting condition and 3D point cloud data of the workpiece surface in cross-line laser lighting condition. The 3D position and pose between the welding torch and groove can be calculated after information fusion. The image resolution can reach 12.5 μm. Experiments are carried out at an actuator speed of 2300 mm/min and groove width of less than 0.1 mm. The results show that this method is suitable for groove recognition before narrow butt joint welding and can be applied in path teaching fields of 3D complex components.

Reaction rate of propene pyrolysis.

Science.gov (United States)

Han, Peipei; Su, Kehe; Liu, Yan; Wang, Yanli; Wang, Xin; Zeng, Qingfeng; Cheng, Laifei; Zhang, Litong

2011-10-01

The reaction rate of propene pyrolysis was investigated based on the elementary reactions proposed in Qu et al., J Comput Chem 2009, 31, 1421. The overall reaction rate was developed with the steady-state approximation and the rate constants of the elementary reactions were determined with the variational transition state theory. For the elementary reaction having transition state, the vibrational frequencies of the selected points along the minimum energy path were calculated with density functional theory at B3PW91/6-311G(d,p) level and the energies were improved with the accurate model chemistry method G3(MP2). For the elementary reaction without transition state, the frequencies were calculated with CASSCF/6-311G(d,p) and the energies were refined with the multireference configuration interaction method MRCISD/6-311G(d,p). The rate constants were evaluated within 200-2000 K and the fitted three-parameter expressions were obtained. The results are consistent with those in the literatures in most cases. For the overall rate, it was found that the logarithm of the rate and the reciprocal temperature have excellent linear relationship above 400 K, predicting that the rate follows a typical first-order law at high temperatures of 800-2000 K, which is also consistent with the experiments. The apparent activation energy in 800-2000 K is 317.3 kJ/mol from the potential energy surface of zero Kelvin. This value is comparable with the energy barriers, 365.4 and 403.7 kJ/mol, of the rate control steps. However, the apparent activation energy, 215.7 kJ/mol, developed with the Gibbs free energy surface at 1200 K is consistent with the most recent experimental result 201.9 ± 0.6 kJ/mol. Copyright © 2011 Wiley Periodicals, Inc.

Differential neural network configuration during human path integration

Science.gov (United States)

Arnold, Aiden E. G. F; Burles, Ford; Bray, Signe; Levy, Richard M.; Iaria, Giuseppe

2014-01-01

Path integration is a fundamental skill for navigation in both humans and animals. Despite recent advances in unraveling the neural basis of path integration in animal models, relatively little is known about how path integration operates at a neural level in humans. Previous attempts to characterize the neural mechanisms used by humans to visually path integrate have suggested a central role of the hippocampus in allowing accurate performance, broadly resembling results from animal data. However, in recent years both the central role of the hippocampus and the perspective that animals and humans share similar neural mechanisms for path integration has come into question. The present study uses a data driven analysis to investigate the neural systems engaged during visual path integration in humans, allowing for an unbiased estimate of neural activity across the entire brain. Our results suggest that humans employ common task control, attention and spatial working memory systems across a frontoparietal network during path integration. However, individuals differed in how these systems are configured into functional networks. High performing individuals were found to more broadly express spatial working memory systems in prefrontal cortex, while low performing individuals engaged an allocentric memory system based primarily in the medial occipito-temporal region. These findings suggest that visual path integration in humans over short distances can operate through a spatial working memory system engaging primarily the prefrontal cortex and that the differential configuration of memory systems recruited by task control networks may help explain individual biases in spatial learning strategies. PMID:24808849

Calculations of the main free path on neutron emission cross-section for spallation reaction of target and fuel nuclei

International Nuclear Information System (INIS)

Tel, E.; Kisoglu, H. F.; Topaksu, A. K.; Aydin, A.; Kaplan, A.

2007-01-01

There are several new technological application fields of fast neutrons such as accelerator-driven incineration/ transmutation of the long-lived radioactive nuclear wastes (in particular transuranium nuclides) to short-lived or stable isotopes by secondary spallation neutrons produced by high-intensity, intermediate-energy, charged-particle beams, prolonged planetary space missions, shielding for particle accelerators. Especially, accelerator driven subcritical systems (ADS) can be used for fission energy production and /or nuclear waste transmutation as well as in the intermediate-energy accelerator driven neutron sources, ions and neutrons with energies beyond 20 MeV, the upper limit of exiting data files that produced for fusion and fission applications. In these systems, the neutron scattering cross sections and emission differential data are very important for reactor neutronics calculations. The transition rate calculation involves the introduction of the parameter of mean free path determines the mean free path of the nucleon in the nuclear matter. This parameter allows an increase in mean free path, with simulation of effect, which is not considered in the calculations, such as conservation of parity and angular momentum in intra nuclear transitions. In this study, we have investigated the multiple preequilibrium matrix element constant from internal transition for Uranium, Thorium, (n,xn) neutron emission spectra. The neutron-emission spectra produced by (n,xn) reactions on nuclei of some target (for spallation) have been calculated. In the calculations, we have used the geometry dependent hybrid model and the cascade exciton model including the effects of the preequilibrium. The pre-equilibrium direct effects have been examined by using full exciton model. All calculated results have been compared with the experimental data. The obtained results have been discussed and compared with the available experimental data and found agreement with each other

Transition paths in single-molecule force spectroscopy.

Science.gov (United States)

Cossio, Pilar; Hummer, Gerhard; Szabo, Attila

2018-03-28

In a typical single-molecule force spectroscopy experiment, the ends of the molecule of interest are connected by long polymer linkers to a pair of mesoscopic beads trapped in the focus of two laser beams. At constant force load, the total extension, i.e., the end-to-end distance of the molecule plus linkers, is measured as a function of time. In the simplest systems, the measured extension fluctuates about two values characteristic of folded and unfolded states, with occasional transitions between them. We have recently shown that molecular (un)folding rates can be recovered from such trajectories, with a small linker correction, as long as the characteristic time of the bead fluctuations is shorter than the residence time in the unfolded (folded) state. Here, we show that accurate measurements of the molecular transition path times require an even faster apparatus response. Transition paths, the trajectory segments in which the molecule (un)folds, are properly resolved only if the beads fluctuate more rapidly than the end-to-end distance of the molecule. Therefore, over a wide regime, the measured rates may be meaningful but not the transition path times. Analytic expressions for the measured mean transition path times are obtained for systems diffusing anisotropically on a two-dimensional free energy surface. The transition path times depend on the properties both of the molecule and of the pulling device.

Numerical evaluation of path-integral solutions to Fokker-Planck equations. II. Restricted stochastic processes

International Nuclear Information System (INIS)

Wehner, M.F.

1983-01-01

A path-integral solution is derived for processes described by nonlinear Fokker-Plank equations together with externally imposed boundary conditions. This path-integral solution is written in the form of a path sum for small time steps and contains, in addition to the conventional volume integral, a surface integral which incorporates the boundary conditions. A previously developed numerical method, based on a histogram representation of the probability distribution, is extended to a trapezoidal representation. This improved numerical approach is combined with the present path-integral formalism for restricted processes and is show t give accurate results. 35 refs., 5 figs

Electron transfer reactions

CERN Document Server

Cannon, R D

2013-01-01

Electron Transfer Reactions deals with the mechanisms of electron transfer reactions between metal ions in solution, as well as the electron exchange between atoms or molecules in either the gaseous or solid state. The book is divided into three parts. Part 1 covers the electron transfer between atoms and molecules in the gas state. Part 2 tackles the reaction paths of oxidation states and binuclear intermediates, as well as the mechanisms of electron transfer. Part 3 discusses the theories and models of the electron transfer process; theories and experiments involving bridged electron transfe

Reaction chemistry of nitrogen species in hydrothermal systems: Simple reactions, waste simulants, and actual wastes

International Nuclear Information System (INIS)

Dell'Orco, P.; Luan, L.; Proesmans, P.; Wilmanns, E.

1995-01-01

Results are presented from hydrothermal reaction systems containing organic components, nitrogen components, and an oxidant. Reaction chemistry observed in simple systems and in simple waste simulants is used to develop a model which presents global nitrogen chemistry in these reactive systems. The global reaction path suggested is then compared with results obtained for the treatment of an actual waste stream containing only C-N-0-H species

Complete active space second order perturbation theory (CASPT2) study of N({sup 2}D) + H{sub 2}O reaction paths on D{sub 1} and D{sub 0} potential energy surfaces: Direct and roaming pathways

Energy Technology Data Exchange (ETDEWEB)

Isegawa, Miho; Liu, Fengyi [Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Kyoto 606-8103 (Japan); Maeda, Satoshi [Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810 (Japan); Morokuma, Keiji, E-mail: morokuma@fukui.kyoto-u.ac.jp [Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Kyoto 606-8103 (Japan); Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

2014-10-21

We report reaction paths starting from N({sup 2}D) + H{sub 2}O for doublet spin states, D{sub 0} and D{sub 1}. The potential energy surfaces are explored in an automated fashion using the global reaction route mapping strategy. The critical points and reaction paths have been fully optimized at the complete active space second order perturbation theory level taking all valence electrons in the active space. In addition to direct dissociation pathways that would be dominant, three roaming processes, two roaming dissociation, and one roaming isomerization: (1) H{sub 2}ON → H–O(H)N → H–HON → NO({sup 2}Π) + H{sub 2}, (2) cis-HNOH → HNO–H → H–HNO → NO + H{sub 2}, (3) H{sub 2}NO → H–HNO → HNO–H → trans-HNOH, are confirmed on the D{sub 0} surface.

Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions.

Science.gov (United States)

DeGregorio, Nicole; Iyengar, Srinivasan S

2018-01-09

We present two sampling measures to gauge critical regions of potential energy surfaces. These sampling measures employ (a) the instantaneous quantum wavepacket density, an approximation to the (b) potential surface, its (c) gradients, and (d) a Shannon information theory based expression that estimates the local entropy associated with the quantum wavepacket. These four criteria together enable a directed sampling of potential surfaces that appears to correctly describe the local oscillation frequencies, or the local Nyquist frequency, of a potential surface. The sampling functions are then utilized to derive a tessellation scheme that discretizes the multidimensional space to enable efficient sampling of potential surfaces. The sampled potential surface is then combined with four different interpolation procedures, namely, (a) local Hermite curve interpolation, (b) low-pass filtered Lagrange interpolation, (c) the monomial symmetrization approximation (MSA) developed by Bowman and co-workers, and (d) a modified Shepard algorithm. The sampling procedure and the fitting schemes are used to compute (a) potential surfaces in highly anharmonic hydrogen-bonded systems and (b) study hydrogen-transfer reactions in biogenic volatile organic compounds (isoprene) where the transferring hydrogen atom is found to demonstrate critical quantum nuclear effects. In the case of isoprene, the algorithm discussed here is used to derive multidimensional potential surfaces along a hydrogen-transfer reaction path to gauge the effect of quantum-nuclear degrees of freedom on the hydrogen-transfer process. Based on the decreased computational effort, facilitated by the optimal sampling of the potential surfaces through the use of sampling functions discussed here, and the accuracy of the associated potential surfaces, we believe the method will find great utility in the study of quantum nuclear dynamics problems, of which application to hydrogen-transfer reactions and hydrogen

Comparison of Path Length and Ranges of Movement of the Center of Pressure and Reaction Time and Between Paired-Play and Solo-Play of a Virtual Reality Game.

Science.gov (United States)

Portnoy, Sigal; Hersch, Ayelet; Sofer, Tal; Tresser, Sarit

2017-06-01

To test whether paired-play will induce longer path length and ranges of movement of the center of pressure (COP), which reflects on balance performance and stability, compared to solo-play and to test the difference in the path length and ranges of movement of the COP while playing the virtual reality (VR) game with the dominant hand compared to playing it with the nondominant hand. In this cross-sectional study 20 children (age 6.1 ± 0.7 years old) played an arm movement controlled VR game alone and with a peer while each of them stood on a pressure measuring pad to track the path length and ranges of movement of the COP. The total COP path was significantly higher during the paired-play (median 295.8 cm) compared to the COP path during the solo-play (median 189.2 cm). No significant differences were found in the reaction time and the mediolateral and anterior-posterior COP ranges between solo-play and paired-play. No significant differences were found between the parameters extracted during paired-play with the dominant or nondominant hand. Our findings imply that the paired-play is advantageous compared to solo-play since it induces a greater movement for the child, during which, higher COP velocities are reached that may contribute to improving the balance control of the child. Apart from the positive social benefits of paired-play, this positive effect on the COP path length is a noteworthy added value in the clinical setting when treating children with balance disorder.

Resonant elastic scattering of 15O and a new reaction path in the CNO cycle

International Nuclear Information System (INIS)

Stefan, Gheorghe Iulian

2006-12-01

This work presents a very accurate experimental method based on radioactive beams for the study of the spectroscopical properties of unbound states. It makes use of inverse kinematical elastic scattering of the ions of an radioactive beam from a target of stable nuclei. An application of the method for the study of radioactive nuclei of astrophysical interests is given, namely of 19 Ne and 16 F nuclei. It is shown that on the basis of the properties of proton-emitting unbound levels of 19 Ne one can develop a method of experimental study of nova explosions. It is based on observation of gamma emissions following the gamma decays of the radionuclides generated in the explosion. The most interesting radioactive nucleus involved in this process is 18 F the yield of which depends strongly on the rate of 18 F(p,α) 15 O reaction. This yield depends in turn of the properties of the states of the ( 18 F + p) compound nucleus, i.e. the 19 Ne nucleus. In addition it was studied the unbound 16 F nucleus also of astrophysical significance in 15 O rich environment. Since 16 F is an unbound nucleus the reaction of 15 O with protons, although abundant in most astrophysical media, appears to be negligible. Thus the question that was posed was whether the exotic 15 O(p,β + ) 16 O resonant reaction acquires some importance in various astrophysical media. In this work one describes a novel approach to study the reaction mechanisms which could change drastically the role of non-bound nuclei in stellar processes. One implies this mechanism to the processes (p,γ)(β) + and (p,γ) (p,γ) within 15 O rich media. The experimental studies of the 19 Ne and 16 F were carried out with a radioactive beam of 15 O ions of very low energy produced by SPIRAL at GANIL. To improve the energy resolution thin targets were used with a 0 angle of observation relative to the beam direction. There are stressed the advantages of this approach and one gives details concerning the method of separation of

Capability of LEP-type surfaces to describe noncollinear reactions 2 - Polyatomic systems

CERN Document Server

Espinosa-Garcia, Joaquin

2001-01-01

In this second article of the series, the popular LEP-type surface for collinear reaction paths and a "bent" surface, which involves a saddle point geometry with a nonlinear central angle, were used to examine the capacity of LEP-type surfaces to describe the kinetics and dynamics of noncollinear reaction paths in polyatomic systems. Analyzing the geometries, vibrational frequencies, curvature along the reaction path (to estimate the tunneling effect and the reaction coordinate-bound modes coupling), and the variational transition- state theory thermal rate constants for the NH//3 + O(**3P) reaction, we found that the "collinear" LEP-type and the "bent" surfaces for this polyatomic system show similar behavior, thus allowing a considerable saving in time and computational effort. This agreement is especially encouraging for this polyatomic system because in the Cs symmetry the reaction proceeds via two electronic states of symmetries **3A prime and **3A double prime , which had to be independently calibrated....

Combining water-rock interaction experiments with reaction path and reactive transport modelling to predict reservoir rock evolution in an enhanced geothermal system

Science.gov (United States)

Kuesters, Tim; Mueller, Thomas; Renner, Joerg

2016-04-01

Reliably predicting the evolution of mechanical and chemical properties of reservoir rocks is crucial for efficient exploitation of enhanced geothermal systems (EGS). For example, dissolution and precipitation of individual rock forming minerals often result in significant volume changes, affecting the hydraulic rock properties and chemical composition of fluid and solid phases. Reactive transport models are typically used to evaluate and predict the effect of the internal feedback of these processes. However, a quantitative evaluation of chemo-mechanical interaction in polycrystalline environments is elusive due to poorly constrained kinetic data of complex mineral reactions. In addition, experimentally derived reaction rates are generally faster than reaction rates determined from natural systems, likely a consequence of the experimental design: a) determining the rate of a single process only, e.g. the dissolution of a mineral, and b) using powdered sample materials and thus providing an unrealistically high reaction surface and at the same time eliminating the restrictions on element transport faced in-situ for fairly dense rocks. In reality, multiple reactions are coupled during the alteration of a polymineralic rocks in the presence of a fluid and the rate determining process of the overall reactions is often difficult to identify. We present results of bulk rock-water interaction experiments quantifying alteration reactions between pure water and a granodiorite sample. The rock sample was chosen for its homogenous texture, small and uniform grain size (˜0.5 mm in diameter), and absence of pre-existing alteration features. The primary minerals are plagioclase (plg - 58 vol.%), quartz (qtz - 21 vol.%), K-feldspar (Kfs - 17 vol.%), biotite (bio - 3 vol.%) and white mica (wm - 1 vol.%). Three sets of batch experiments were conducted at 200 ° C to evaluate the effect of reactive surface area and different fluid path ways using (I) powders of the bulk rock with

Reaction paths and equilibrium end-points in solid-solution aqueous-solution systems

Science.gov (United States)

Glynn, P.D.; Reardon, E.J.; Plummer, Niel; Busenberg, E.

1990-01-01

Equations are presented describing equilibrium in binary solid-solution aqueous-solution (SSAS) systems after a dissolution, precipitation, or recrystallization process, as a function of the composition and relative proportion of the initial phases. Equilibrium phase diagrams incorporating the concept of stoichiometric saturation are used to interpret possible reaction paths and to demonstrate relations between stoichiometric saturation, primary saturation, and thermodynamic equilibrium states. The concept of stoichiometric saturation is found useful in interpreting and putting limits on dissolution pathways, but there currently is no basis for possible application of this concept to the prediction and/ or understanding of precipitation processes. Previously published dissolution experiments for (Ba, Sr)SO4 and (Sr, Ca)C??O3orth. solids are interpreted using equilibrium phase diagrams. These studies show that stoichiometric saturation can control, or at least influence, initial congruent dissolution pathways. The results for (Sr, Ca)CO3orth. solids reveal that stoichiometric saturation can also control the initial stages of incongruent dissolution, despite the intrinsic instability of some of the initial solids. In contrast, recrystallisation experiments in the highly soluble KCl-KBr-H2O system demonstrate equilibrium. The excess free energy of mixing calculated for K(Cl, Br) solids is closely modeled by the relation GE = ??KBr??KClRT[a0 + a1(2??KBr-1)], where a0 is 1.40 ?? 0.02, a1, is -0.08 ?? 0.03 at 25??C, and ??KBr and ??KCl are the mole fractions of KBr and KCl in the solids. The phase diagram constructed using this fit reveals an alyotropic maximum located at ??KBr = 0.676 and at a total solubility product, ???? = [K+]([Cl-] + [Br-]) = 15.35. ?? 1990.

Solidification paths of multicomponent monotectic aluminum alloys

Energy Technology Data Exchange (ETDEWEB)

Mirkovic, Djordje; Groebner, Joachim [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Street 42, D-38678 Clausthal-Zellerfeld (Germany); Schmid-Fetzer, Rainer [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Street 42, D-38678 Clausthal-Zellerfeld (Germany)], E-mail: schmid-fetzer@tu-clausthal.de

2008-10-15

Solidification paths of three ternary monotectic alloy systems, Al-Bi-Zn, Al-Sn-Cu and Al-Bi-Cu, are studied using thermodynamic calculations, both for the pertinent phase diagrams and also for specific details concerning the solidification of selected alloy compositions. The coupled composition variation in two different liquids is quantitatively given. Various ternary monotectic four-phase reactions are encountered during solidification, as opposed to the simple binary monotectic, L' {yields} L'' + solid. These intricacies are reflected in the solidification microstructures, as demonstrated for these three aluminum alloy systems, selected in view of their distinctive features. This examination of solidification paths and microstructure formation may be relevant for advanced solidification processing of multicomponent monotectic alloys.

Creep analysis by the path function method

International Nuclear Information System (INIS)

Akin, J.E.; Pardue, R.M.

1977-01-01

The finite element method has become a common analysis procedure for the creep analysis of structures. The most recent programs are designed to handle a general class of material properties and are able to calculate elastic, plastic, and creep components of strain under general loading histories. The constant stress approach is too crude a model to accurately represent the actual behaviour of the stress for large time steps. The true path of a point in the effective stress-effective strain (sigmasup(e)-epsilonsup(c)) plane is often one in which the slope is rapidly changing. Thus the stress level quickly moves away from the initial stress level and then gradually approaches the final one. The result is that the assumed constant stress level quickly becomes inaccurate. What is required is a better method of approximation of the true path in the sigmasup(e)-epsilonsup(c) space. The method described here is called the path function approach because it employs an assumed function to estimate the motion of points in the sigmasup(e)-epsilonsup(c) space. (Auth.)

Hard paths, soft paths or no paths? Cross-cultural perceptions of water solutions

Science.gov (United States)

Wutich, A.; White, A. C.; White, D. D.; Larson, K. L.; Brewis, A.; Roberts, C.

2014-01-01

In this study, we examine how development status and water scarcity shape people's perceptions of "hard path" and "soft path" water solutions. Based on ethnographic research conducted in four semi-rural/peri-urban sites (in Bolivia, Fiji, New Zealand, and the US), we use content analysis to conduct statistical and thematic comparisons of interview data. Our results indicate clear differences associated with development status and, to a lesser extent, water scarcity. People in the two less developed sites were more likely to suggest hard path solutions, less likely to suggest soft path solutions, and more likely to see no path to solutions than people in the more developed sites. Thematically, people in the two less developed sites envisioned solutions that involve small-scale water infrastructure and decentralized, community-based solutions, while people in the more developed sites envisioned solutions that involve large-scale infrastructure and centralized, regulatory water solutions. People in the two water-scarce sites were less likely to suggest soft path solutions and more likely to see no path to solutions (but no more likely to suggest hard path solutions) than people in the water-rich sites. Thematically, people in the two water-rich sites seemed to perceive a wider array of unrealized potential soft path solutions than those in the water-scarce sites. On balance, our findings are encouraging in that they indicate that people are receptive to soft path solutions in a range of sites, even those with limited financial or water resources. Our research points to the need for more studies that investigate the social feasibility of soft path water solutions, particularly in sites with significant financial and natural resource constraints.

Path coupling and aggregate path coupling

CERN Document Server

Kovchegov, Yevgeniy

2018-01-01

This book describes and characterizes an extension to the classical path coupling method applied to statistical mechanical models, referred to as aggregate path coupling. In conjunction with large deviations estimates, the aggregate path coupling method is used to prove rapid mixing of Glauber dynamics for a large class of statistical mechanical models, including models that exhibit discontinuous phase transitions which have traditionally been more difficult to analyze rigorously. The book shows how the parameter regions for rapid mixing for several classes of statistical mechanical models are derived using the aggregate path coupling method.

Spatio-temporal structure, path characteristics and perceptual grouping in immediate serial spatial recall

Directory of Open Access Journals (Sweden)

Carlo De Lillo

2016-11-01

Full Text Available Immediate serial spatial recall measures the ability to retain sequences of locations in short-term memory and is considered the spatial equivalent of digit span. It is tested by requiring participants to reproduce sequences of movements performed by an experimenter or displayed on a monitor. Different organizational factors dramatically affect serial spatial recall but they are often confounded or underspecified. Untangling them is crucial for the characterization of working-memory models and for establishing the contribution of structure and memory capacity to spatial span. We report five experiments assessing the relative role and independence of factors that have been reported in the literature. Experiment 1 disentangled the effects of spatial clustering and path-length by manipulating the distance of items displayed on a touchscreen monitor. Long-path sequences segregated by spatial clusters were compared with short-path sequences not segregated by clusters. Recall was more accurate for sequences segregated by clusters independently from path-length. Experiment 2 featured conditions where temporal pauses were introduced between or within cluster boundaries during the presentation of sequences with the same paths. Thus, the temporal structure of the sequences was either consistent or inconsistent with a hierarchical representation based on segmentation by spatial clusters but the effect of structure could not be confounded with effects of path-characteristics. Pauses at cluster boundaries yielded more accurate recall, as predicted by a hierarchical model. In Experiment 3, the systematic manipulation of sequence structure, path-length and presence of path-crossings of sequences showed that structure explained most of the variance, followed by the presence/absence of path-crossings, and path-length. Experiments 4 and 5 replicated the results of the previous experiments in immersive virtual reality navigation tasks where the viewpoint of the

Long open-path measurements of greenhouse gases in air using near-infrared Fourier transform spectroscopy

Science.gov (United States)

Griffith, David W. T.; Pöhler, Denis; Schmitt, Stefan; Hammer, Samuel; Vardag, Sanam N.; Platt, Ulrich

2018-03-01

In complex and urban environments, atmospheric trace gas composition is highly variable in time and space. Point measurement techniques for trace gases with in situ instruments are well established and accurate, but do not provide spatial averaging to compare against developing high-resolution atmospheric models of composition and meteorology with resolutions of the order of a kilometre. Open-path measurement techniques provide path average concentrations and spatial averaging which, if sufficiently accurate, may be better suited to assessment and interpretation with such models. Open-path Fourier transform spectroscopy (FTS) in the mid-infrared region, and differential optical absorption spectroscopy (DOAS) in the UV and visible, have been used for many years for open-path spectroscopic measurements of selected species in both clean air and in polluted environments. Near infrared instrumentation allows measurements over longer paths than mid-infrared FTS for species such as greenhouse gases which are not easily accessible to DOAS.In this pilot study we present the first open-path near-infrared (4000-10 000 cm-1, 1.0-2.5 µm) FTS measurements of CO2, CH4, O2, H2O and HDO over a 1.5 km path in urban Heidelberg, Germany. We describe the construction of the open-path FTS system, the analysis of the collected spectra, several measures of precision and accuracy of the measurements, and the results a four-month trial measurement period in July-November 2014. The open-path measurements are compared to calibrated in situ measurements made at one end of the open path. We observe significant differences of the order of a few ppm for CO2 and a few tens of ppb for CH4 between the open-path and point measurements which are 2 to 4 times the measurement repeatability, but we cannot unequivocally assign the differences to specific local sources or sinks. We conclude that open-path FTS may provide a valuable new tool for investigations of atmospheric trace gas composition in

Path integration of head direction: updating a packet of neural activity at the correct speed using axonal conduction delays.

Science.gov (United States)

Walters, Daniel; Stringer, Simon; Rolls, Edmund

2013-01-01

The head direction cell system is capable of accurately updating its current representation of head direction in the absence of visual input. This is known as the path integration of head direction. An important question is how the head direction cell system learns to perform accurate path integration of head direction. In this paper we propose a model of velocity path integration of head direction in which the natural time delay of axonal transmission between a linked continuous attractor network and competitive network acts as a timing mechanism to facilitate the correct speed of path integration. The model effectively learns a "look-up" table for the correct speed of path integration. In simulation, we show that the model is able to successfully learn two different speeds of path integration across two different axonal conduction delays, and without the need to alter any other model parameters. An implication of this model is that, by learning look-up tables for each speed of path integration, the model should exhibit a degree of robustness to damage. In simulations, we show that the speed of path integration is not significantly affected by degrading the network through removing a proportion of the cells that signal rotational velocity.

Path Creation, Path Dependence and Breaking Away from the Path

OpenAIRE

Wang, Jens; Hedman, Jonas; Tuunainen, Virpi Kristiina

2016-01-01

The explanation of how and why firms succeed or fail is a recurrent research challenge. This is particularly important in the context of technological innovations. We focus on the role of historical events and decisions in explaining such success and failure. Using a case study of Nokia, we develop and extend a multi-layer path dependence framework. We identify four layers of path dependence: technical, strategic and leadership, organizational, and external collaboration. We show how path dep...

The effect of system boundaries on the mean free path for confined gases

Directory of Open Access Journals (Sweden)

Sooraj K. Prabha

2013-10-01

Full Text Available The mean free path of rarefied gases is accurately determined using Molecular Dynamics simulations. The simulations are carried out on isothermal argon gas (Lennard-Jones fluid over a range of rarefaction levels under various confinements (unbounded gas, parallel reflective wall and explicit solid platinum wall bounded gas in a nanoscale domain. The system is also analyzed independently in constitutive sub-systems to calculate the corresponding local mean free paths. Our studies which predominate in the transition regime substantiate the boundary limiting effect on mean free paths owing to the sharp diminution in molecular free paths near the planar boundaries. These studies provide insight to the transport phenomena of rarefied gases through nanochannels which have established their potential in microscale and nanoscale heat transfer applications.

Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.

Science.gov (United States)

Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu

2008-01-01

A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.

Accurate Quantum Wave Packet Study of the Deep Well D+ + HD Reaction: Product Ro-vibrational State-Resolved Integral and Differential Cross Sections.

Science.gov (United States)

He, Haixiang; Zhu, Weimin; Su, Wenli; Dong, Lihui; Li, Bin

2018-03-08

The H + + H 2 reaction and its isotopic variants as the simplest triatomic ion-molecule reactive system have been attracting much interests, however there are few studies on the titled reaction at state-to-state level until recent years. In this work, accurate state-to-state quantum dynamics studies of the titled reaction have been carried out by a reactant Jacobi coordinate-based time-dependent wave packet approach on diabatic potential energy surfaces constructed by Kamisaka et al. Product ro-vibrational state-resolved information has been calculated for collision energies up to 0.2 eV with maximal total angular momentum J = 40. The necessity of including all K-component for accounting the Coriolis coupling for the reaction has been illuminated. Competitions between the two product channels, (D + + HD' → D' + + HD and D + + HD' → H + + DD') were investigated. Total integral cross sections suggest that resonances enhance the reactivity of channel D + + HD'→ H + + DD', however, resonances depress the reactivity of the another channel D + + HD' → D' + + HD. The structures of the differential cross sections are complicated and depend strongly on collision energies of the two channels and also on the product rotational states. All of the product ro-vibrational state-resolved differential cross sections for this reaction do not exhibit rigorous backward-forward symmetry which may indicate that the lifetimes of the intermediate resonance complexes should not be that long. The dynamical observables of this deuterated isotopic reaction are quite different from the reaction of H + + H 2 → H 2 + H + reported previously.

Reaction chemistry in rechargeable Li-O2 batteries.

Science.gov (United States)

Lim, Hee-Dae; Lee, Byungju; Bae, Youngjoon; Park, Hyeokjun; Ko, Youngmin; Kim, Haegyeom; Kim, Jinsoo; Kang, Kisuk

2017-05-22

The seemingly simple reaction of Li-O 2 batteries involving lithium and oxygen makes this chemistry attractive for high-energy-density storage systems; however, achieving this reaction in practical rechargeable Li-O 2 batteries has proven difficult. The reaction paths leading to the final Li 2 O 2 discharge products can be greatly affected by the operating conditions or environment, which often results in major side reactions. Recent research findings have begun to reveal how the reaction paths may be affected by the surrounding conditions and to uncover the factors contributing to the difficulty in achieving the reactions of lithium and oxygen. This progress report describes the current state of understanding of the electrode reaction mechanisms in Li-O 2 batteries; the factors that affect reaction pathways; and the effect of cell components such as solvents, salts, additives, and catalysts on the discharge product and its decomposition during charging. This comprehensive review of the recent progress in understanding the reaction chemistry of the Li-O 2 system will serve as guidelines for future research and aid in the development of reliable high-energy-density rechargeable Li-O 2 batteries.

Tackling the s-process stellar neutron density via the 147Pm(n,?) reaction

CERN Multimedia

Branching points along the reaction path of the slow nucleosynthesis process are very special isotopes for which there is competition between neutron capture and β-decay. The accurate knowledge of the decay properties and capture cross sections in the vicinity of these branching points are of key importance for determining the stellar conditions, namely the neutron density and temperature during the main s-process component in low-mass AGB stars. However, accurate values of these quantities, in particular capture cross sections at the corresponding stellar temperatures, are difficult to measure; thus data are very scarce and, when existing, very limited. For the particular and important case of the branching at A=147/148, the main branching point is $^{147}$Pm; for which there was a very challenging and successful activation measurement in 2003 at the stellar neutron energy of kT=25 keV using just 28 ng of material. In the main s-process, however, 95% of the neutron exposure takes place during H-burning epis...

A Multilevel Adaptive Reaction-splitting Simulation Method for Stochastic Reaction Networks

KAUST Repository

Moraes, Alvaro; Tempone, Raul; Vilanova, Pedro

2016-01-01

In this work, we present a novel multilevel Monte Carlo method for kinetic simulation of stochastic reaction networks characterized by having simultaneously fast and slow reaction channels. To produce efficient simulations, our method adaptively classifies the reactions channels into fast and slow channels. To this end, we first introduce a state-dependent quantity named level of activity of a reaction channel. Then, we propose a low-cost heuristic that allows us to adaptively split the set of reaction channels into two subsets characterized by either a high or a low level of activity. Based on a time-splitting technique, the increments associated with high-activity channels are simulated using the tau-leap method, while those associated with low-activity channels are simulated using an exact method. This path simulation technique is amenable for coupled path generation and a corresponding multilevel Monte Carlo algorithm. To estimate expected values of observables of the system at a prescribed final time, our method bounds the global computational error to be below a prescribed tolerance, TOL, within a given confidence level. This goal is achieved with a computational complexity of order O(TOL-2), the same as with a pathwise-exact method, but with a smaller constant. We also present a novel low-cost control variate technique based on the stochastic time change representation by Kurtz, showing its performance on a numerical example. We present two numerical examples extracted from the literature that show how the reaction-splitting method obtains substantial gains with respect to the standard stochastic simulation algorithm and the multilevel Monte Carlo approach by Anderson and Higham. © 2016 Society for Industrial and Applied Mathematics.

A Multilevel Adaptive Reaction-splitting Simulation Method for Stochastic Reaction Networks

KAUST Repository

Moraes, Alvaro

2016-07-07

In this work, we present a novel multilevel Monte Carlo method for kinetic simulation of stochastic reaction networks characterized by having simultaneously fast and slow reaction channels. To produce efficient simulations, our method adaptively classifies the reactions channels into fast and slow channels. To this end, we first introduce a state-dependent quantity named level of activity of a reaction channel. Then, we propose a low-cost heuristic that allows us to adaptively split the set of reaction channels into two subsets characterized by either a high or a low level of activity. Based on a time-splitting technique, the increments associated with high-activity channels are simulated using the tau-leap method, while those associated with low-activity channels are simulated using an exact method. This path simulation technique is amenable for coupled path generation and a corresponding multilevel Monte Carlo algorithm. To estimate expected values of observables of the system at a prescribed final time, our method bounds the global computational error to be below a prescribed tolerance, TOL, within a given confidence level. This goal is achieved with a computational complexity of order O(TOL-2), the same as with a pathwise-exact method, but with a smaller constant. We also present a novel low-cost control variate technique based on the stochastic time change representation by Kurtz, showing its performance on a numerical example. We present two numerical examples extracted from the literature that show how the reaction-splitting method obtains substantial gains with respect to the standard stochastic simulation algorithm and the multilevel Monte Carlo approach by Anderson and Higham. © 2016 Society for Industrial and Applied Mathematics.

Defending Tor from Network Adversaries: A Case Study of Network Path Prediction

Directory of Open Access Journals (Sweden)

Juen Joshua

2015-06-01

Full Text Available The Tor anonymity network has been shown vulnerable to traffic analysis attacks by autonomous systems (ASes and Internet exchanges (IXes, which can observe different overlay hops belonging to the same circuit. We evaluate whether network path prediction techniques provide an accurate picture of the threat from such adversaries, and whether they can be used to avoid this threat. We perform a measurement study by collecting 17.2 million traceroutes from Tor relays to destinations around the Internet. We compare the collected traceroute paths to predicted paths using state-of-the-art path inference techniques. We find that traceroutes present a very different picture, with the set of ASes seen in the traceroute path differing from the predicted path 80% of the time. We also consider the impact that prediction errors have on Tor security. Using a simulator to choose paths over a week, our traceroutes indicate a user has nearly a 100% chance of at least one compromise in a week with 11% of total paths containing an AS compromise and less than 1% containing an IX compromise when using default Tor selection. We find modifying the path selection to choose paths predicted to be safe lowers total paths with an AS compromise to 0.14% but still presents a 5–11% chance of at least one compromise in a week while making 5% of paths fail, with 96% of failures due to false positives in path inferences. Our results demonstrate more measurement and better path prediction is necessary to mitigate the risk of AS and IX adversaries to Tor.

A new accurate curvature matching and optimal tool based five-axis machining algorithm

International Nuclear Information System (INIS)

Lin, Than; Lee, Jae Woo; Bohez, Erik L. J.

2009-01-01

Free-form surfaces are widely used in CAD systems to describe the part surface. Today, the most advanced machining of free from surfaces is done in five-axis machining using a flat end mill cutter. However, five-axis machining requires complex algorithms for gouging avoidance, collision detection and powerful computer-aided manufacturing (CAM) systems to support various operations. An accurate and efficient method is proposed for five-axis CNC machining of free-form surfaces. The proposed algorithm selects the best tool and plans the tool path autonomously using curvature matching and integrated inverse kinematics of the machine tool. The new algorithm uses the real cutter contact tool path generated by the inverse kinematics and not the linearized piecewise real cutter location tool path

A unified model of heading and path perception in primate MSTd.

Directory of Open Access Journals (Sweden)

Oliver W Layton

2014-02-01

Full Text Available Self-motion, steering, and obstacle avoidance during navigation in the real world require humans to travel along curved paths. Many perceptual models have been proposed that focus on heading, which specifies the direction of travel along straight paths, but not on path curvature, which humans accurately perceive and is critical to everyday locomotion. In primates, including humans, dorsal medial superior temporal area (MSTd has been implicated in heading perception. However, the majority of MSTd neurons respond optimally to spiral patterns, rather than to the radial expansion patterns associated with heading. No existing theory of curved path perception explains the neural mechanisms by which humans accurately assess path and no functional role for spiral-tuned cells has yet been proposed. Here we present a computational model that demonstrates how the continuum of observed cells (radial to circular in MSTd can simultaneously code curvature and heading across the neural population. Curvature is encoded through the spirality of the most active cell, and heading is encoded through the visuotopic location of the center of the most active cell's receptive field. Model curvature and heading errors fit those made by humans. Our model challenges the view that the function of MSTd is heading estimation, based on our analysis we claim that it is primarily concerned with trajectory estimation and the simultaneous representation of both curvature and heading. In our model, temporal dynamics afford time-history in the neural representation of optic flow, which may modulate its structure. This has far-reaching implications for the interpretation of studies that assume that optic flow is, and should be, represented as an instantaneous vector field. Our results suggest that spiral motion patterns that emerge in spatio-temporal optic flow are essential for guiding self-motion along complex trajectories, and that cells in MSTd are specifically tuned to extract

A Unified Model of Heading and Path Perception in Primate MSTd

Science.gov (United States)

Layton, Oliver W.; Browning, N. Andrew

2014-01-01

Self-motion, steering, and obstacle avoidance during navigation in the real world require humans to travel along curved paths. Many perceptual models have been proposed that focus on heading, which specifies the direction of travel along straight paths, but not on path curvature, which humans accurately perceive and is critical to everyday locomotion. In primates, including humans, dorsal medial superior temporal area (MSTd) has been implicated in heading perception. However, the majority of MSTd neurons respond optimally to spiral patterns, rather than to the radial expansion patterns associated with heading. No existing theory of curved path perception explains the neural mechanisms by which humans accurately assess path and no functional role for spiral-tuned cells has yet been proposed. Here we present a computational model that demonstrates how the continuum of observed cells (radial to circular) in MSTd can simultaneously code curvature and heading across the neural population. Curvature is encoded through the spirality of the most active cell, and heading is encoded through the visuotopic location of the center of the most active cell's receptive field. Model curvature and heading errors fit those made by humans. Our model challenges the view that the function of MSTd is heading estimation, based on our analysis we claim that it is primarily concerned with trajectory estimation and the simultaneous representation of both curvature and heading. In our model, temporal dynamics afford time-history in the neural representation of optic flow, which may modulate its structure. This has far-reaching implications for the interpretation of studies that assume that optic flow is, and should be, represented as an instantaneous vector field. Our results suggest that spiral motion patterns that emerge in spatio-temporal optic flow are essential for guiding self-motion along complex trajectories, and that cells in MSTd are specifically tuned to extract complex trajectory

Reverse transcription-quantitative polymerase chain reaction: description of a RIN-based algorithm for accurate data normalization

Directory of Open Access Journals (Sweden)

Boissière-Michot Florence

2009-04-01

Full Text Available Abstract Background Reverse transcription-quantitative polymerase chain reaction (RT-qPCR is the gold standard technique for mRNA quantification, but appropriate normalization is required to obtain reliable data. Normalization to accurately quantitated RNA has been proposed as the most reliable method for in vivo biopsies. However, this approach does not correct differences in RNA integrity. Results In this study, we evaluated the effect of RNA degradation on the quantification of the relative expression of nine genes (18S, ACTB, ATUB, B2M, GAPDH, HPRT, POLR2L, PSMB6 and RPLP0 that cover a wide expression spectrum. Our results show that RNA degradation could introduce up to 100% error in gene expression measurements when RT-qPCR data were normalized to total RNA. To achieve greater resolution of small differences in transcript levels in degraded samples, we improved this normalization method by developing a corrective algorithm that compensates for the loss of RNA integrity. This approach allowed us to achieve higher accuracy, since the average error for quantitative measurements was reduced to 8%. Finally, we applied our normalization strategy to the quantification of EGFR, HER2 and HER3 in 104 rectal cancer biopsies. Taken together, our data show that normalization of gene expression measurements by taking into account also RNA degradation allows much more reliable sample comparison. Conclusion We developed a new normalization method of RT-qPCR data that compensates for loss of RNA integrity and therefore allows accurate gene expression quantification in human biopsies.

Path Dependency

OpenAIRE

Mark Setterfield

2015-01-01

Path dependency is defined, and three different specific concepts of path dependency – cumulative causation, lock in, and hysteresis – are analyzed. The relationships between path dependency and equilibrium, and path dependency and fundamental uncertainty are also discussed. Finally, a typology of dynamical systems is developed to clarify these relationships.

Long open-path measurements of greenhouse gases in air using near-infrared Fourier transform spectroscopy

Directory of Open Access Journals (Sweden)

D. W. T. Griffith

2018-03-01

Full Text Available In complex and urban environments, atmospheric trace gas composition is highly variable in time and space. Point measurement techniques for trace gases with in situ instruments are well established and accurate, but do not provide spatial averaging to compare against developing high-resolution atmospheric models of composition and meteorology with resolutions of the order of a kilometre. Open-path measurement techniques provide path average concentrations and spatial averaging which, if sufficiently accurate, may be better suited to assessment and interpretation with such models. Open-path Fourier transform spectroscopy (FTS in the mid-infrared region, and differential optical absorption spectroscopy (DOAS in the UV and visible, have been used for many years for open-path spectroscopic measurements of selected species in both clean air and in polluted environments. Near infrared instrumentation allows measurements over longer paths than mid-infrared FTS for species such as greenhouse gases which are not easily accessible to DOAS.In this pilot study we present the first open-path near-infrared (4000–10 000 cm−1, 1.0–2.5 µm FTS measurements of CO2, CH4, O2, H2O and HDO over a 1.5 km path in urban Heidelberg, Germany. We describe the construction of the open-path FTS system, the analysis of the collected spectra, several measures of precision and accuracy of the measurements, and the results a four-month trial measurement period in July–November 2014. The open-path measurements are compared to calibrated in situ measurements made at one end of the open path. We observe significant differences of the order of a few ppm for CO2 and a few tens of ppb for CH4 between the open-path and point measurements which are 2 to 4 times the measurement repeatability, but we cannot unequivocally assign the differences to specific local sources or sinks. We conclude that open-path FTS may provide a valuable new tool for investigations of

Image-based path planning for automated virtual colonoscopy navigation

Science.gov (United States)

Hong, Wei

2008-03-01

Virtual colonoscopy (VC) is a noninvasive method for colonic polyp screening, by reconstructing three-dimensional models of the colon using computerized tomography (CT). In virtual colonoscopy fly-through navigation, it is crucial to generate an optimal camera path for efficient clinical examination. In conventional methods, the centerline of the colon lumen is usually used as the camera path. In order to extract colon centerline, some time consuming pre-processing algorithms must be performed before the fly-through navigation, such as colon segmentation, distance transformation, or topological thinning. In this paper, we present an efficient image-based path planning algorithm for automated virtual colonoscopy fly-through navigation without the requirement of any pre-processing. Our algorithm only needs the physician to provide a seed point as the starting camera position using 2D axial CT images. A wide angle fisheye camera model is used to generate a depth image from the current camera position. Two types of navigational landmarks, safe regions and target regions are extracted from the depth images. Camera position and its corresponding view direction are then determined using these landmarks. The experimental results show that the generated paths are accurate and increase the user comfort during the fly-through navigation. Moreover, because of the efficiency of our path planning algorithm and rendering algorithm, our VC fly-through navigation system can still guarantee 30 FPS.

Copper-Mediated Reactions of Nitriles with Nitromethanes: Aza-Henry Reactions and Nitrile Hydrations.

Science.gov (United States)

Kuwabara, Jun; Sawada, Yoshiharu; Yoshimatsu, Mitsuhiro

2018-02-16

In this study, the first aza-Henry reaction of nitriles with nitromethane in a CuI/Cs 2 CO 3 /DBU system is described. The process was conveniently and directly used for the synthesis of β-aminonitroalkenes 2a-x and tolerated aryl-, alkyl-, hetaryl-, alkenyl-, and alkynylnitriles. The resulting aminonitroalkenes 2 could be successfully transformed to the corresponding 2-nitroacetophenones, 2-amino-1-halonitroalkenes, 2-alkylaminonitroalkenes, or 3-nitropyridines. In the presence of H 2 O, the aza-Henry reaction turned the reaction path to the nitrile hydration to exclusively yield the amides 3a-s.

Reaction mechanism and reaction coordinates from the viewpoint of energy flow

Energy Technology Data Exchange (ETDEWEB)

Li, Wenjin; Ma, Ao, E-mail: aoma@uic.edu [Department of Bioengineering, The University of Illinois at Chicago, 851 South Morgan Street, Chicago, Illinois 60607 (United States)

2016-03-21

Reaction coordinates are of central importance for correct understanding of reaction dynamics in complex systems, but their counter-intuitive nature made it a daunting challenge to identify them. Starting from an energetic view of a reaction process as stochastic energy flows biased towards preferred channels, which we deemed the reaction coordinates, we developed a rigorous scheme for decomposing energy changes of a system, both potential and kinetic, into pairwise components. The pairwise energy flows between different coordinates provide a concrete statistical mechanical language for depicting reaction mechanisms. Application of this scheme to the C{sub 7eq} → C{sub 7ax} transition of the alanine dipeptide in vacuum revealed novel and intriguing mechanisms that eluded previous investigations of this well studied prototype system for biomolecular conformational dynamics. Using a cost function developed from the energy decomposition components by proper averaging over the transition path ensemble, we were able to identify signatures of the reaction coordinates of this system without requiring any input from human intuition.

Reaction mechanism and reaction coordinates from the viewpoint of energy flow

International Nuclear Information System (INIS)

Li, Wenjin; Ma, Ao

2016-01-01

Reaction coordinates are of central importance for correct understanding of reaction dynamics in complex systems, but their counter-intuitive nature made it a daunting challenge to identify them. Starting from an energetic view of a reaction process as stochastic energy flows biased towards preferred channels, which we deemed the reaction coordinates, we developed a rigorous scheme for decomposing energy changes of a system, both potential and kinetic, into pairwise components. The pairwise energy flows between different coordinates provide a concrete statistical mechanical language for depicting reaction mechanisms. Application of this scheme to the C 7eq → C 7ax transition of the alanine dipeptide in vacuum revealed novel and intriguing mechanisms that eluded previous investigations of this well studied prototype system for biomolecular conformational dynamics. Using a cost function developed from the energy decomposition components by proper averaging over the transition path ensemble, we were able to identify signatures of the reaction coordinates of this system without requiring any input from human intuition.

Quivers of Bound Path Algebras and Bound Path Coalgebras

Directory of Open Access Journals (Sweden)

Dr. Intan Muchtadi

2010-09-01

Full Text Available bras and coalgebras can be represented as quiver (directed graph, and from quiver we can construct algebras and coalgebras called path algebras and path coalgebras. In this paper we show that the quiver of a bound path coalgebra (resp. algebra is the dual quiver of its bound path algebra (resp. coalgebra.

Fractional path planning and path tracking

International Nuclear Information System (INIS)

Melchior, P.; Jallouli-Khlif, R.; Metoui, B.

2011-01-01

This paper presents the main results of the application of fractional approach in path planning and path tracking. A new robust path planning design for mobile robot was studied in dynamic environment. The normalized attractive force applied to the robot is based on a fictitious fractional attractive potential. This method allows to obtain robust path planning despite robot mass variation. The danger level of each obstacles is characterized by the fractional order of the repulsive potential of the obstacles. Under these conditions, the robot dynamic behavior was studied by analyzing its X - Y path planning with dynamic target or dynamic obstacles. The case of simultaneously mobile obstacles and target is also considered. The influence of the robot mass variation is studied and the robustness analysis of the obtained path shows the robustness improvement due to the non integer order properties. Pre shaping approach is used to reduce system vibration in motion control. Desired systems inputs are altered so that the system finishes the requested move without residual vibration. This technique, developed by N.C. Singer and W.P.Seering, is used for flexible structure control, particularly in the aerospace field. In a previous work, this method was extended for explicit fractional derivative systems and applied to second generation CRONE control, the robustness was also studied. CRONE (the French acronym of C ommande Robuste d'Ordre Non Entier ) control system design is a frequency-domain based methodology using complex fractional integration.

Accurate Digital Polymerase Chain Reaction Quantification of Challenging Samples Applying Inhibitor-Tolerant DNA Polymerases.

Science.gov (United States)

Sidstedt, Maja; Romsos, Erica L; Hedell, Ronny; Ansell, Ricky; Steffen, Carolyn R; Vallone, Peter M; Rådström, Peter; Hedman, Johannes

2017-02-07

Digital PCR (dPCR) enables absolute quantification of nucleic acids by partitioning of the sample into hundreds or thousands of minute reactions. By assuming a Poisson distribution for the number of DNA fragments present in each chamber, the DNA concentration is determined without the need for a standard curve. However, when analyzing nucleic acids from complex matrixes such as soil and blood, the dPCR quantification can be biased due to the presence of inhibitory compounds. In this study, we evaluated the impact of varying the DNA polymerase in chamber-based dPCR for both pure and impure samples using the common PCR inhibitor humic acid (HA) as a model. We compared the TaqMan Universal PCR Master Mix with two alternative DNA polymerases: ExTaq HS and Immolase. By using Bayesian modeling, we show that there is no difference among the tested DNA polymerases in terms of accuracy of absolute quantification for pure template samples, i.e., without HA present. For samples containing HA, there were great differences in performance: the TaqMan Universal PCR Master Mix failed to correctly quantify DNA with more than 13 pg/nL HA, whereas Immolase (1 U) could handle up to 375 pg/nL HA. Furthermore, we found that BSA had a moderate positive effect for the TaqMan Universal PCR Master Mix, enabling accurate quantification for 25 pg/nL HA. Increasing the amount of DNA polymerase from 1 to 5 U had a strong effect for ExTaq HS, elevating HA-tolerance four times. We also show that the average Cq values of positive reactions may be used as a measure of inhibition effects, e.g., to determine whether or not a dPCR quantification result is reliable. The statistical models developed to objectively analyze the data may also be applied in quality control. We conclude that the choice of DNA polymerase in dPCR is crucial for the accuracy of quantification when analyzing challenging samples.

Comparison of Estimation Techniques for Vibro-Acoustic Transfer Path Analysis

Directory of Open Access Journals (Sweden)

Paulo Eduardo França Padilha

2006-01-01

Full Text Available Vibro-acoustic Transfer Path Analysis (TPA is a tool to evaluate the contribution of different energy propagation paths between a source and a receiver, linked to each other by a number of connections. TPA is typically used to quantify and rank the relative importance of these paths in a given frequency band, determining the most significant one to the receiver. Basically, two quantities have to be determined for TPA: the operational forces at each transfer path and the Frequency Response Functions (FRF of these paths. The FRF are obtained either experimentally or analytically, and the influence of the mechanical impedance of the source can be taken into account or not. The operational forces can be directly obtained from measurements using force transducers or indirectly estimated from auxiliary response measurements. Two methods to obtain the operational forces indirectly – the Complex Stiffness Method (CSM and the Matrix Inversion Method (MIM – associated with two possible configurations to determine the FRF – including and excluding the source impedance – are presented and discussed in this paper. The effect of weak and strong coupling among the paths is also commented considering the techniques previously presented. The main conclusion is that, with the source removed, CSM gives more accurate results. On the other hand, with the source present, MIM is preferable. In the latter case, CSM should be used only if there is a high impedance mismatch between the source and the receiver. Both methods are not affected by a higher or lower degree of coupling among the transfer paths.

Nonequilibrium thermodynamics and a fluctuation theorem for individual reaction steps in a chemical reaction network

International Nuclear Information System (INIS)

Pal, Krishnendu; Das, Biswajit; Banerjee, Kinshuk; Gangopadhyay, Gautam

2015-01-01

We have introduced an approach to nonequilibrium thermodynamics of an open chemical reaction network in terms of the propensities of the individual elementary reactions and the corresponding reverse reactions. The method is a microscopic formulation of the dissipation function in terms of the relative entropy or Kullback-Leibler distance which is based on the analogy of phase space trajectory with the path of elementary reactions in a network of chemical process. We have introduced here a fluctuation theorem valid for each opposite pair of elementary reactions which is useful in determining the contribution of each sub-reaction on the nonequilibrium thermodynamics of overall reaction. The methodology is applied to an oligomeric enzyme kinetics at a chemiostatic condition that leads the reaction to a nonequilibrium steady state for which we have estimated how each step of the reaction is energy driven or entropy driven to contribute to the overall reaction. (paper)

Reactions and reaction rates in the regional aquifer beneath the Pajarito Plateau, north-central New Mexico, USA

Science.gov (United States)

Hereford, Anne G.; Keating, Elizabeth H.; Guthrie, George D.; Zhu, Chen

2007-05-01

Reactions and reaction rates within aquifers are fundamental components of critical hydrological processes. However, reactions simulated in laboratory experiments typically demonstrate rates that are much faster than those observed in the field. Therefore, it is necessary to conduct more reaction rate analyses in natural settings. This study of geochemical reactions in the regional aquifer in the Pajarito Plateau near Los Alamos, New Mexico combines modeling with petrographic assessment to further knowledge and understanding of complex natural hydrologic systems. Groundwater geochemistry shows marked evolution along assumed flow paths. The flow path chosen for this study was evaluated using inverse mass balance modeling to calculate the mass transfer. X-ray diffraction and field emission gun scanning electron microscopy were used to identify possible reactants and products. Considering the mineralogy of the aquifer and saturation indices for the regional water refined initial interpretations. Calculations yielded dissolution rates for plagioclase on the order of 10-15 mol s-1 m-2 and for K-feldspar on the order of 10-17 mol s-1 m-2, orders of magnitude slower than laboratory rates. While these rates agree with other aquifer studies, they must be considered in the light of the uncertainty associated with geometric surface area estimates, 14C ages, and aquifer properties.

Open-path, closed-path and reconstructed aerosol extinction at a rural site.

Science.gov (United States)

Gordon, Timothy D; Prenni, Anthony J; Renfro, James R; McClure, Ethan; Hicks, Bill; Onasch, Timothy B; Freedman, Andrew; McMeeking, Gavin R; Chen, Ping

2018-04-09

The Handix Scientific Open-Path Cavity Ringdown Spectrometer (OPCRDS) was deployed during summer 2016 in Great Smoky Mountains National Park (GRSM). Extinction coefficients from the relatively new OPCRDS and from a more well-established extinction instrument agreed to within 7%. Aerosol hygroscopic growth (f(RH)) was calculated from the ratio of ambient extinction measured by the OPCRDS to dry extinction measured by a closed-path extinction monitor (Aerodyne's Cavity Attenuated Phase Shift Particulate Matter Extinction Monitor, CAPS PMex). Derived hygroscopicity (RH 1995 at the same site and time of year, which is noteworthy given the decreasing trend for organics and sulfate in the eastern U.S. However, maximum f(RH) values in 1995 were less than half as large as those recorded in 2016-possibly due to nephelometer truncation losses in 1995. Two hygroscopicity parameterizations were investigated using high time resolution OPCRDS+CAPS PMex data, and the K ext model was more accurate than the γ model. Data from the two ambient optical instruments, the OPCRDS and the open-path nephelometer, generally agreed; however, significant discrepancies between ambient scattering and extinction were observed, apparently driven by a combination of hygroscopic growth effects, which tend to increase nephelometer truncation losses and decrease sensitivity to the wavelength difference between the two instruments as a function of particle size. There was not a statistically significant difference in the mean reconstructed extinction values obtained from the original and the revised IMPROVE (Interagency Monitoring of Protected Visual Environments) equations. On average IMPROVE reconstructed extinction was ~25% lower than extinction measured by the OPCRDS, which suggests that the IMPROVE equations and 24-hr aerosol data are moderately successful in estimating current haze levels at GRSM. However, this conclusion is limited by the coarse temporal resolution and the low dynamic range of

Aircraft path planning for optimal imaging using dynamic cost functions

Science.gov (United States)

Christie, Gordon; Chaudhry, Haseeb; Kochersberger, Kevin

2015-05-01

Unmanned aircraft development has accelerated with recent technological improvements in sensing and communications, which has resulted in an "applications lag" for how these aircraft can best be utilized. The aircraft are becoming smaller, more maneuverable and have longer endurance to perform sensing and sampling missions, but operating them aggressively to exploit these capabilities has not been a primary focus in unmanned systems development. This paper addresses a means of aerial vehicle path planning to provide a realistic optimal path in acquiring imagery for structure from motion (SfM) reconstructions and performing radiation surveys. This method will allow SfM reconstructions to occur accurately and with minimal flight time so that the reconstructions can be executed efficiently. An assumption is made that we have 3D point cloud data available prior to the flight. A discrete set of scan lines are proposed for the given area that are scored based on visibility of the scene. Our approach finds a time-efficient path and calculates trajectories between scan lines and over obstacles encountered along those scan lines. Aircraft dynamics are incorporated into the path planning algorithm as dynamic cost functions to create optimal imaging paths in minimum time. Simulations of the path planning algorithm are shown for an urban environment. We also present our approach for image-based terrain mapping, which is able to efficiently perform a 3D reconstruction of a large area without the use of GPS data.

Dynamical constraints and adiabatic invariants in chemical reactions.

Science.gov (United States)

Lorquet, J C

2007-08-23

For long-range electrostatic potentials and, more generally, when the topography of the potential energy surface is locally simple, the reaction path coordinate is adiabatically separable from the perpendicular degrees of freedom. For the ion-permanent dipole and ion-quadrupole interactions, the Poisson bracket of the adiabatic invariant decreases with the interfragment distance more rapidly than the electrostatic potential. The smaller the translational momentum, the moment of inertia of the neutral fragment, and the dipole or quadrupole moments are, the more reliable the adiabatic approximation is, as expected from the usual argumentation. Closed-form expressions for an effective one-dimensional potential in an adiabatic Hamiltonian are given. Connection with a model where the decoupling is exact is obtained in the limit of an infinitely heavy dipole. The dynamics is also constrained by adiabatic invariance for a harmonic valley about a curved reaction path, as shown by the reaction path Hamiltonian method. The maximum entropy method reveals that, as a result of the invariance properties of the entropy, constraints whose validity has been demonstrated locally only subsist in all parts of phase space. However, their form varies continuously, and they are not necessarily expressed in simple terms as they are in the asymptotic region. Therefore, although the influence of adiabatic invariance has been demonstrated at asymptotically large values of the reaction coordinate only, it persists in more interesting ranges.

Mixed quantum-classical studies of energy partitioning in unimolecular chemical reactions

Science.gov (United States)

Bladow, Landon Lowell

A mixed quantum-classical reaction path Hamiltonian method is utilized to study the dynamics of unimolecular reactions. The method treats motion along the reaction path classically and treats the transverse vibrations quantum mechanically. The theory leads to equations that predict the disposai of the exit-channel potential energy to product translation and vibration. In addition, vibrational state distributions are obtained for the product normal modes. Vibrational excitation results from the curvature of the minimum energy reaction path. The method is applied to six unimolecular reactions: HF elimination from fluoroethane, 1,1-difluoroethane, 1,1-difluoroethene, and trifluoromethane; and HCl elimination from chloroethane and acetyl chloride. The minimum energy paths were calculated at either the MP2 or B3LYP level of theory. In all cases, the majority of the vibrational excitation of the products occurs in the HX fragment. The results are compared to experimental data and other theoretical results, where available. The best agreement between the experimental and calculated HX vibrational distributions is found for the halogenated ethanes, and the experimental deduction that the majority of the HX vibrational excitation arises from the potential energy release is supported. It is believed that the excess energy provided in experiments contributes to the poorer agreement between experiment and theory observed for HF elimination from 1,1-difluoroethene and trifluoromethane. An attempt is described to incorporate a treatment of the excess energy into the present method. However, the sign of the curvature coupling elements is then found to affect the dynamics. Overall, the method appears to be an efficient dynamical tool for modeling the disposal of the exit-channel potential energy in unimolecular reactions.

Polymer density functional approach to efficient evaluation of path integrals

DEFF Research Database (Denmark)

Brukhno, Andrey; Vorontsov-Velyaminov, Pavel N.; Bohr, Henrik

2005-01-01

A polymer density functional theory (P-DFT) has been extended to the case of quantum statistics within the framework of Feynman path integrals. We start with the exact P-DFT formalism for an ideal open chain and adapt its efficient numerical solution to the case of a ring. We show that, similarly......, the path integral problem can, in principle, be solved exactly by making use of the two-particle pair correlation function (2p-PCF) for the ends of an open polymer, half of the original. This way the exact data for one-dimensional quantum harmonic oscillator are reproduced in a wide range of temperatures....... The exact solution is not, though, reachable in three dimensions (3D) because of a vast amount of storage required for 2p-PCF. In order to treat closed paths in 3D, we introduce a so-called "open ring" approximation which proves to be rather accurate in the limit of long chains. We also employ a simple self...

Crack path predictions and experiments in plane structures considering anisotropic properties and material interfaces

Directory of Open Access Journals (Sweden)

P.O. Judt

2015-10-01

Full Text Available In many engineering applications special requirements are directed to a material's fracture behavior and the prediction of crack paths. Especially if the material exhibits anisotropic elastic properties or fracture toughnesses, e.g. in textured or composite materials, the simulation of crack paths is challenging. Here, the application of path independent interaction integrals (I-integrals, J-, L- and M-integrals is beneficial for an accurate crack tip loading analysis. Numerical tools for the calculation of loading quantities using these path-invariant integrals are implemented into the commercial finite element (FE-code ABAQUS. Global approaches of the integrals are convenient considering crack tips approaching other crack faces, internal boundaries or material interfaces. Curved crack faces require special treatment with respect to integration contours. Numerical crack paths are predicted based on FE calculations of the boundary value problem in connection with an intelligent adaptive re-meshing algorithm. Considering fracture toughness anisotropy and accounting for inelastic effects due to small plastic zones in the crack tip region, the numerically predicted crack paths of different types of specimens with material interfaces and internal boundaries are compared to subcritically grown paths obtained from experiments.

Comprehensive Theoretical Studies on the Reaction of 1-Bromo-3,3,3-trifluoropropene with OH Free Radicals

Directory of Open Access Journals (Sweden)

Yan Tian

2013-07-01

Full Text Available The potential energy surfaces (PES for the reaction of 1-bromo-3,3,3-trifluoropropene (CF3CHCBrH with hydroxyl (OH free radicals is probed theoretically at the CCSD/aug-cc-pVDZ//B3LYP/6-311++G(d,p level of theory. All the possible stationary and first-order saddle points along the reaction paths were verified by the vibrational analysis. The calculations account for all the product channels. Based on the calculated CCSD/aug-cc-pVDZ potential energy surface, the possible reaction mechanism is discussed. Six distinct reaction pathways of 1-bromo-3,3,3-trifluoropropene (BTP with OH are investigated. The geometries, reaction enthalpies and energy barriers are determined. Canonical transition-state theory with Wigner tunneling correction was used to predict the rate constants for the temperature range of 290–3,000 K without any artificial adjustment, and the computed rate constants for elementary channels can be accurately fitted with three-parameter Arrhenius expressions. OH addition reaction channel and the H atom abstraction channels related to the carbon-carbon double bond are found to be the main reaction channels for the reaction of 1-bromo-3,3,3-trifluoropropene (CF3CHCBrH with hydroxyl (OH free radicals while the products leading to CF3CHCH + BrOH and COHF2CHCBrH + F play a negligible role.

Directional spectrum of ocean waves from array measurements using phase/time/path difference methods

Digital Repository Service at National Institute of Oceanography (India)

Fernandes, A.A.; Sarma, Y.V.B.; Menon, H.B.

Wave direction has for the first time been consistently, accurately and unambiguously evaluated from array measurements using the phase/time/path difference (PTPD) methods of Esteva in case of polygonal arrays and Borgman in case of linear arrays...

Path-integral method for the source apportionment of photochemical pollutants

Science.gov (United States)

Dunker, A. M.

2015-06-01

A new, path-integral method is presented for apportioning the concentrations of pollutants predicted by a photochemical model to emissions from different sources. A novel feature of the method is that it can apportion the difference in a species concentration between two simulations. For example, the anthropogenic ozone increment, which is the difference between a simulation with all emissions present and another simulation with only the background (e.g., biogenic) emissions included, can be allocated to the anthropogenic emission sources. The method is based on an existing, exact mathematical equation. This equation is applied to relate the concentration difference between simulations to line or path integrals of first-order sensitivity coefficients. The sensitivities describe the effects of changing the emissions and are accurately calculated by the decoupled direct method. The path represents a continuous variation of emissions between the two simulations, and each path can be viewed as a separate emission-control strategy. The method does not require auxiliary assumptions, e.g., whether ozone formation is limited by the availability of volatile organic compounds (VOCs) or nitrogen oxides (NOx), and can be used for all the species predicted by the model. A simplified configuration of the Comprehensive Air Quality Model with Extensions (CAMx) is used to evaluate the accuracy of different numerical integration procedures and the dependence of the source contributions on the path. A Gauss-Legendre formula using three or four points along the path gives good accuracy for apportioning the anthropogenic increments of ozone, nitrogen dioxide, formaldehyde, and nitric acid. Source contributions to these increments were obtained for paths representing proportional control of all anthropogenic emissions together, control of NOx emissions before VOC emissions, and control of VOC emissions before NOx emissions. There are similarities in the source contributions from the

Feynman's path integrals and Bohm's particle paths

International Nuclear Information System (INIS)

Tumulka, Roderich

2005-01-01

Both Bohmian mechanics, a version of quantum mechanics with trajectories, and Feynman's path integral formalism have something to do with particle paths in space and time. The question thus arises how the two ideas relate to each other. In short, the answer is, path integrals provide a re-formulation of Schroedinger's equation, which is half of the defining equations of Bohmian mechanics. I try to give a clear and concise description of the various aspects of the situation. (letters and comments)

Estimation of Atmospheric Path Delays in TerraSAR-X Data using Models vs. Measurements

Directory of Open Access Journals (Sweden)

Donat Perler

2008-12-01

Full Text Available Spaceborne synthetic aperture radar (SAR measurements of the Earth’s surface depend on electromagnetic waves that are subject to atmospheric path delays, in turn affecting geolocation accuracy. The atmosphere influences radar signal propagation by modifying its velocity and direction, effects which can be modeled. We use TerraSAR-X (TSX data to investigate improvements in the knowledge of the scene geometry. To precisely estimate atmospheric path delays, we analyse the signal return of four corner reflectors with accurately surveyed positions (based on differential GPS, placed at different altitudes yet with nearly identical slant ranges to the sensor. The comparison of multiple measurements with path delay models under these geometric conditions also makes it possible to evaluate the corrections for the atmospheric path delay made by the TerraSAR processor and to propose possible improvements.

Current-Sensitive Path Planning for an Underactuated Free-Floating Ocean Sensorweb

Science.gov (United States)

Dahl, Kristen P.; Thompson, David R.; McLaren, David; Chao, Yi; Chien, Steve

2011-01-01

This work investigates multi-agent path planning in strong, dynamic currents using thousands of highly under-actuated vehicles. We address the specific task of path planning for a global network of ocean-observing floats. These submersibles are typified by the Argo global network consisting of over 3000 sensor platforms. They can control their buoyancy to float at depth for data collection or rise to the surface for satellite communications. Currently, floats drift at a constant depth regardless of the local currents. However, accurate current forecasts have become available which present the possibility of intentionally controlling floats' motion by dynamically commanding them to linger at different depths. This project explores the use of these current predictions to direct float networks to some desired final formation or position. It presents multiple algorithms for such path optimization and demonstrates their advantage over the standard approach of constant-depth drifting.

Multi-Dimensional Path Queries

DEFF Research Database (Denmark)

Bækgaard, Lars

1998-01-01

to create nested path structures. We present an SQL-like query language that is based on path expressions and we show how to use it to express multi-dimensional path queries that are suited for advanced data analysis in decision support environments like data warehousing environments......We present the path-relationship model that supports multi-dimensional data modeling and querying. A path-relationship database is composed of sets of paths and sets of relationships. A path is a sequence of related elements (atoms, paths, and sets of paths). A relationship is a binary path...

Polygonal-path approximations on the path spaces of quantum-mechanical systems: properties of the polygonal paths

International Nuclear Information System (INIS)

Exner, P.; Kolerov, G.I.

1981-01-01

Properties of the subset of polygonal paths in the Hilbert space H of paths referring to a d-dimensional quantum-mechanical system are examined. Using the reproduction kernel technique we prove that each element of H is approximated by polygonal paths uniformly with respect to the ''norm'' of time-interval partitions. This result will be applied in the second part of the present paper to prove consistency of the uniform polygonal-path extension of the Feynman maps [ru

Deformation effects in "3"6Mg(n, γ)"3"7Mg radiative capture reaction

International Nuclear Information System (INIS)

Shubhchintak; Chatterjee, R.; Shyam, R.

2016-01-01

Most of the formation of heavy elements in the universe is generally accepted to be via the r-process at high temperatures and neutron densities. Such conducive environments can be found in post collapse phase of a type-II or type-Ib supernova. However uncertainties remain in determining the actual path of the r-process, more so because it passes through the neutron rich region of the nuclear chart where a large proportion of the nuclei are unknown. Other known sources of uncertainty are the seed nuclei for the r-process and their abundances. That would critically depend on the path followed through lighter elements while creating these seed nuclei. In fact, the r-process path involving neutron-rich nuclei can, in principle, go upto the drip-line isotope once equilibrium between (n, γ) and (γ, n) nuclei is established. If, however, the (α, n) reaction becomes faster than the (n, γ) reaction on some 'pre-drip-line' neutron-rich isotope, then r-process flow of radiative neutron capture followed by the A(e"-υ) reaction is broken and the reaction path will skip the isotope on the drip-line

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description.

Science.gov (United States)

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul

2014-03-14

We present a reaction field (RF) method which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of an electrostatics calculation with polarizable molecular mechanics (MM) force fields. The method combines an approach originally suggested by Egwolf and Tavan [J. Chem. Phys. 118, 2039 (2003)] with concepts generalizing the Born solution [Z. Phys. 1, 45 (1920)] for a solvated ion. First, we derive an exact representation according to which the sources of the RF potential and energy are inducible atomic anti-polarization densities and atomic shielding charge distributions. Modeling these atomic densities by Gaussians leads to an approximate representation. Here, the strengths of the Gaussian shielding charge distributions are directly given in terms of the static partial charges as defined, e.g., by standard MM force fields for the various atom types, whereas the strengths of the Gaussian anti-polarization densities are calculated by a self-consistency iteration. The atomic volumes are also described by Gaussians. To account for covalently overlapping atoms, their effective volumes are calculated by another self-consistency procedure, which guarantees that the dielectric function ε(r) is close to one everywhere inside the protein. The Gaussian widths σ(i) of the atoms i are parameters of the RF approximation. The remarkable accuracy of the method is demonstrated by comparison with Kirkwood's analytical solution for a spherical protein [J. Chem. Phys. 2, 351 (1934)] and with computationally expensive grid-based numerical solutions for simple model systems in dielectric continua including a di-peptide (Ac-Ala-NHMe) as modeled by a standard MM force field. The latter example shows how weakly the RF conformational free energy landscape depends on the parameters σ(i). A summarizing discussion highlights the achievements of the new theory and of its approximate solution particularly by

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description

Energy Technology Data Exchange (ETDEWEB)

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul, E-mail: paul.tavan@physik.uni-muenchen.de [Lehrstuhl für BioMolekulare Optik, Ludwig–Maximilians Universität München, Oettingenstr. 67, 80538 München (Germany)

2014-03-14

We present a reaction field (RF) method which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of an electrostatics calculation with polarizable molecular mechanics (MM) force fields. The method combines an approach originally suggested by Egwolf and Tavan [J. Chem. Phys. 118, 2039 (2003)] with concepts generalizing the Born solution [Z. Phys. 1, 45 (1920)] for a solvated ion. First, we derive an exact representation according to which the sources of the RF potential and energy are inducible atomic anti-polarization densities and atomic shielding charge distributions. Modeling these atomic densities by Gaussians leads to an approximate representation. Here, the strengths of the Gaussian shielding charge distributions are directly given in terms of the static partial charges as defined, e.g., by standard MM force fields for the various atom types, whereas the strengths of the Gaussian anti-polarization densities are calculated by a self-consistency iteration. The atomic volumes are also described by Gaussians. To account for covalently overlapping atoms, their effective volumes are calculated by another self-consistency procedure, which guarantees that the dielectric function ε(r) is close to one everywhere inside the protein. The Gaussian widths σ{sub i} of the atoms i are parameters of the RF approximation. The remarkable accuracy of the method is demonstrated by comparison with Kirkwood's analytical solution for a spherical protein [J. Chem. Phys. 2, 351 (1934)] and with computationally expensive grid-based numerical solutions for simple model systems in dielectric continua including a di-peptide (Ac-Ala-NHMe) as modeled by a standard MM force field. The latter example shows how weakly the RF conformational free energy landscape depends on the parameters σ{sub i}. A summarizing discussion highlights the achievements of the new theory and of its approximate solution

Limits for Stochastic Reaction Networks

DEFF Research Database (Denmark)

Cappelletti, Daniele

Reaction systems have been introduced in the 70s to model biochemical systems. Nowadays their range of applications has increased and they are fruitfully used in dierent elds. The concept is simple: some chemical species react, the set of chemical reactions form a graph and a rate function...... is associated with each reaction. Such functions describe the speed of the dierent reactions, or their propensities. Two modelling regimes are then available: the evolution of the dierent species concentrations can be deterministically modelled through a system of ODE, while the counts of the dierent species...... at a certain time are stochastically modelled by means of a continuous-time Markov chain. Our work concerns primarily stochastic reaction systems, and their asymptotic properties. In Paper I, we consider a reaction system with intermediate species, i.e. species that are produced and fast degraded along a path...

Reaction-diffusion path planning in a hybrid chemical and cellular-automaton processor

International Nuclear Information System (INIS)

Adamatzky, Andrew; Lacy Costello, Benjamin de

2003-01-01

To find the shortest collision-free path in a room containing obstacles we designed a chemical processor and coupled it with a cellular-automaton processor. In the chemical processor obstacles are represented by sites of high concentration of potassium iodide and a planar substrate is saturated with palladium chloride. Potassium iodide diffuses into the substrate and reacts with palladium chloride. A dark coloured precipitate of palladium iodide is formed almost everywhere except sites where two or more diffusion wavefronts collide. The less coloured sites are situated at the furthest distance from obstacles. Thus, the chemical processor develops a repulsive field, generated by obstacles. A snapshot of the chemical processor is inputted to a cellular automaton. The automaton behaves like a discrete excitable media; also, every cell of the automaton is supplied with a pointer that shows an origin of the cell's excitation. The excitation spreads along the cells corresponding to precipitate depleted sites of the chemical processor. When the destination-site is excited, waves travel on the lattice and update the orientations of the pointers. Thus, the automaton constructs a spanning tree, made of pointers, that guides a traveler towards the destination point. Thus, the automaton medium generates an attractive field and combination of this attractive field with the repulsive field, generated by the chemical processor, provides us with a solution of the collision-free path problem

Automated Discovery of New Chemical Reactions and Accurate Calculation of Their Rates

Science.gov (United States)

2015-06-02

chemistry calculations are run. The product matrices P are obtained and converted to block structure by simple linear algebra operations...in the system, i.e. 0 , =∑ ji ija Usually in elementary reactions |aij|ɛ since the change by two implies a significant chemical process, for...instance, formation or rupture of a double bond in a single elementary step. After applying the reaction matrix A, the product matrix P can then be

Accelerating Sequential Gaussian Simulation with a constant path

Science.gov (United States)

Nussbaumer, Raphaël; Mariethoz, Grégoire; Gravey, Mathieu; Gloaguen, Erwan; Holliger, Klaus

2018-03-01

Sequential Gaussian Simulation (SGS) is a stochastic simulation technique commonly employed for generating realizations of Gaussian random fields. Arguably, the main limitation of this technique is the high computational cost associated with determining the kriging weights. This problem is compounded by the fact that often many realizations are required to allow for an adequate uncertainty assessment. A seemingly simple way to address this problem is to keep the same simulation path for all realizations. This results in identical neighbourhood configurations and hence the kriging weights only need to be determined once and can then be re-used in all subsequent realizations. This approach is generally not recommended because it is expected to result in correlation between the realizations. Here, we challenge this common preconception and make the case for the use of a constant path approach in SGS by systematically evaluating the associated benefits and limitations. We present a detailed implementation, particularly regarding parallelization and memory requirements. Extensive numerical tests demonstrate that using a constant path allows for substantial computational gains with very limited loss of simulation accuracy. This is especially the case for a constant multi-grid path. The computational savings can be used to increase the neighbourhood size, thus allowing for a better reproduction of the spatial statistics. The outcome of this study is a recommendation for an optimal implementation of SGS that maximizes accurate reproduction of the covariance structure as well as computational efficiency.

Reaction path sampling of the reaction between iron(II) and hydrogen peroxide in aqueous solution

NARCIS (Netherlands)

Ensing, B.; Baerends, E.J.

2002-01-01

Previously, we have studied the coordination and dissociation of hydrogen peroxide with iron(II) in aqueous solution by Car-Parrinello molecular dynamics at room temperature. We presented a few illustrative reaction events, in which the ferryl ion ([Fe(IV)O

Application of Rudoe’s Formula in Long Seismic Surface Wave Paths Determination

Directory of Open Access Journals (Sweden)

Jorge L. de Souza

2005-12-01

Full Text Available An algorithm to compute accurate distances over grid cells crossed by seismic surface wave paths by Rudoe’s formula is proposed. The intersection coordinates between paths and the geodetic grid are also computed, which data are exhibited in an azimuthal equidistant projection to check the results. GRS-80 is the adopted ellipsoidal Earth model. The algorithm computes the intermediate intersections, from both forward and reciprocal normal sections given by Rudoe’s method, which separation may be greater than the cell size. It was tested on a data set including 3,269 source-station paths, which seismic events were recorded at 23 IRIS stations. The epicentral distances range from 1,634 km to 16,400 km, which the grid spreads over 149°E x 21°W, and 50°N x 90°S. The results show that the estimated intersections accuracy depends on the path azimuth and latitude, which influence may be significative for very long distances as in teleseismic applications, which argues for the algorithm application.

Neutrino reactions in hot and dense matter

Energy Technology Data Exchange (ETDEWEB)

Lohs, Andreas

2015-04-13

In this thesis, neutrino reactions in hot and dense matter are studied. In particular, this work is concerned with neutrino-matter interactions that are relevant for neutrino transport in core-collapse supernovae (CCSNe). The majority of the energy from a CCSN is released in the form of neutrinos. Accurate understanding and computation of these interactions is most relevant to achieve sufficiently reliable predictions for the evolution of CCSNe and other related question such as the production of heavy elements or neutrino oscillations. For this purpose this work follows the combined approach of searching for new important neutrino reactions and improving the computation of those reactions that are already implemented. First we estimate the relevance of charged-current weak interactions that include muon-neutrinos or muons, as well as the role of neutron decay for neutrino transport in CCSNe. All of these reactions were previously neglected in CCSN-simulations. We derive and compute the matrix element and subsequent semi-analytic expressions for transport properties like the inverse mean free path of the new reactions. It is found that these reactions are important for muon neutrinos and low energy electron antineutrinos at very high densities in the protoneutron star surface. Consequently their implementation might lead to several changes in the prediction of CCSNe signatures such as the nucleosynthesis yields. Second we improve the precision in the computation of well known neutrino-nucleon reactions like neutrino absorption on neutrons. We derive semi-analytic expressions for transport properties that use less restrictive approximations while keeping the computational demand constant. Therefore we consider the full relativistic kinematics of all participating particles i.e. allowing for relativistic nucleons and finite lepton masses. Also the weak magnetism terms of the matrix elements are explicitly included to all orders. From our results we suggest that the

Neutrino reactions in hot and dense matter

International Nuclear Information System (INIS)

Lohs, Andreas

2015-01-01

In this thesis, neutrino reactions in hot and dense matter are studied. In particular, this work is concerned with neutrino-matter interactions that are relevant for neutrino transport in core-collapse supernovae (CCSNe). The majority of the energy from a CCSN is released in the form of neutrinos. Accurate understanding and computation of these interactions is most relevant to achieve sufficiently reliable predictions for the evolution of CCSNe and other related question such as the production of heavy elements or neutrino oscillations. For this purpose this work follows the combined approach of searching for new important neutrino reactions and improving the computation of those reactions that are already implemented. First we estimate the relevance of charged-current weak interactions that include muon-neutrinos or muons, as well as the role of neutron decay for neutrino transport in CCSNe. All of these reactions were previously neglected in CCSN-simulations. We derive and compute the matrix element and subsequent semi-analytic expressions for transport properties like the inverse mean free path of the new reactions. It is found that these reactions are important for muon neutrinos and low energy electron antineutrinos at very high densities in the protoneutron star surface. Consequently their implementation might lead to several changes in the prediction of CCSNe signatures such as the nucleosynthesis yields. Second we improve the precision in the computation of well known neutrino-nucleon reactions like neutrino absorption on neutrons. We derive semi-analytic expressions for transport properties that use less restrictive approximations while keeping the computational demand constant. Therefore we consider the full relativistic kinematics of all participating particles i.e. allowing for relativistic nucleons and finite lepton masses. Also the weak magnetism terms of the matrix elements are explicitly included to all orders. From our results we suggest that the

Filtered backprojection proton CT reconstruction along most likely paths

Energy Technology Data Exchange (ETDEWEB)

Rit, Simon; Dedes, George; Freud, Nicolas; Sarrut, David; Letang, Jean Michel [Universite de Lyon, CREATIS, CNRS UMR5220, Inserm U1044, INSA-Lyon, Universite Lyon 1, Centre Leon Berard, 69008 Lyon (France)

2013-03-15

Purpose: Proton CT (pCT) has the potential to accurately measure the electron density map of tissues at low doses but the spatial resolution is prohibitive if the curved paths of protons in matter is not accounted for. The authors propose to account for an estimate of the most likely path of protons in a filtered backprojection (FBP) reconstruction algorithm. Methods: The energy loss of protons is first binned in several proton radiographs at different distances to the proton source to exploit the depth-dependency of the estimate of the most likely path. This process is named the distance-driven binning. A voxel-specific backprojection is then used to select the adequate radiograph in the distance-driven binning in order to propagate in the pCT image the best achievable spatial resolution in proton radiographs. The improvement in spatial resolution is demonstrated using Monte Carlo simulations of resolution phantoms. Results: The spatial resolution in the distance-driven binning depended on the distance of the objects from the source and was optimal in the binned radiograph corresponding to that distance. The spatial resolution in the reconstructed pCT images decreased with the depth in the scanned object but it was always better than previous FBP algorithms assuming straight line paths. In a water cylinder with 20 cm diameter, the observed range of spatial resolutions was 0.7 - 1.6 mm compared to 1.0 - 2.4 mm at best with a straight line path assumption. The improvement was strongly enhanced in shorter 200 Degree-Sign scans. Conclusions: Improved spatial resolution was obtained in pCT images with filtered backprojection reconstruction using most likely path estimates of protons. The improvement in spatial resolution combined with the practicality of FBP algorithms compared to iterative reconstruction algorithms makes this new algorithm a candidate of choice for clinical pCT.

Pulled Motzkin paths

International Nuclear Information System (INIS)

Janse van Rensburg, E J

2010-01-01

In this paper the models of pulled Dyck paths in Janse van Rensburg (2010 J. Phys. A: Math. Theor. 43 215001) are generalized to pulled Motzkin path models. The generating functions of pulled Motzkin paths are determined in terms of series over trinomial coefficients and the elastic response of a Motzkin path pulled at its endpoint (see Orlandini and Whittington (2004 J. Phys. A: Math. Gen. 37 5305-14)) is shown to be R(f) = 0 for forces pushing the endpoint toward the adsorbing line and R(f) = f(1 + 2cosh f))/(2sinh f) → f as f → ∞, for forces pulling the path away from the X-axis. In addition, the elastic response of a Motzkin path pulled at its midpoint is shown to be R(f) = 0 for forces pushing the midpoint toward the adsorbing line and R(f) = f(1 + 2cosh (f/2))/sinh (f/2) → 2f as f → ∞, for forces pulling the path away from the X-axis. Formal combinatorial identities arising from pulled Motzkin path models are also presented. These identities are the generalization of combinatorial identities obtained in directed paths models to their natural trinomial counterparts.

Pulled Motzkin paths

Energy Technology Data Exchange (ETDEWEB)

Janse van Rensburg, E J, E-mail: rensburg@yorku.c [Department of Mathematics and Statistics, York University, Toronto, ON, M3J 1P3 (Canada)

2010-08-20

In this paper the models of pulled Dyck paths in Janse van Rensburg (2010 J. Phys. A: Math. Theor. 43 215001) are generalized to pulled Motzkin path models. The generating functions of pulled Motzkin paths are determined in terms of series over trinomial coefficients and the elastic response of a Motzkin path pulled at its endpoint (see Orlandini and Whittington (2004 J. Phys. A: Math. Gen. 37 5305-14)) is shown to be R(f) = 0 for forces pushing the endpoint toward the adsorbing line and R(f) = f(1 + 2cosh f))/(2sinh f) {yields} f as f {yields} {infinity}, for forces pulling the path away from the X-axis. In addition, the elastic response of a Motzkin path pulled at its midpoint is shown to be R(f) = 0 for forces pushing the midpoint toward the adsorbing line and R(f) = f(1 + 2cosh (f/2))/sinh (f/2) {yields} 2f as f {yields} {infinity}, for forces pulling the path away from the X-axis. Formal combinatorial identities arising from pulled Motzkin path models are also presented. These identities are the generalization of combinatorial identities obtained in directed paths models to their natural trinomial counterparts.

Pulled Motzkin paths

Science.gov (United States)

Janse van Rensburg, E. J.

2010-08-01

In this paper the models of pulled Dyck paths in Janse van Rensburg (2010 J. Phys. A: Math. Theor. 43 215001) are generalized to pulled Motzkin path models. The generating functions of pulled Motzkin paths are determined in terms of series over trinomial coefficients and the elastic response of a Motzkin path pulled at its endpoint (see Orlandini and Whittington (2004 J. Phys. A: Math. Gen. 37 5305-14)) is shown to be R(f) = 0 for forces pushing the endpoint toward the adsorbing line and R(f) = f(1 + 2cosh f))/(2sinh f) → f as f → ∞, for forces pulling the path away from the X-axis. In addition, the elastic response of a Motzkin path pulled at its midpoint is shown to be R(f) = 0 for forces pushing the midpoint toward the adsorbing line and R(f) = f(1 + 2cosh (f/2))/sinh (f/2) → 2f as f → ∞, for forces pulling the path away from the X-axis. Formal combinatorial identities arising from pulled Motzkin path models are also presented. These identities are the generalization of combinatorial identities obtained in directed paths models to their natural trinomial counterparts.

Path Expressions

Science.gov (United States)

1975-06-01

Traditionally, synchronization of concurrent processes is coded in line by operations on semaphores or similar objects. Path expressions move the...discussion about a variety of synchronization primitives . An analysis of their relative power is found in [3]. Path expressions do not introduce yet...another synchronization primitive . A path expression relates to such primitives as a for- or while-statement of an ALGOL-like language relates to a JUMP

Accurate determination of light elements by charged particle activation analysis

International Nuclear Information System (INIS)

Shikano, K.; Shigematsu, T.

1989-01-01

To develop accurate determination of light elements by CPAA, accurate and practical standardization methods and uniform chemical etching are studied based on determination of carbon in gallium arsenide using the 12 C(d,n) 13 N reaction and the following results are obtained: (1)Average stopping power method with thick target yield is useful as an accurate and practical standardization method. (2)Front surface of sample has to be etched for accurate estimate of incident energy. (3)CPAA is utilized for calibration of light element analysis by physical method. (4)Calibration factor of carbon analysis in gallium arsenide using the IR method is determined to be (9.2±0.3) x 10 15 cm -1 . (author)

Nonlinear variational models for reaction and diffusion systems

International Nuclear Information System (INIS)

Tanyi, G.E.

1983-08-01

There exists a natural metric w.r.t. which the density dependent diffusion operator is harmonic in the sense of Eells and Sampson. A physical corollary of this statement is the property that any two regular points on the orbit of a reaction or diffusion operator can be connected by a path along which the reaction rate is constant. (author)

NSRD-10: Leak Path Factor Guidance Using MELCOR

Energy Technology Data Exchange (ETDEWEB)

Louie, David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Humphries, Larry L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2017-03-01

Estimates of the source term from a U.S. Department of Energy (DOE) nuclear facility requires that the analysts know how to apply the simulation tools used, such as the MELCOR code, particularly for a complicated facility that may include an air ventilation system and other active systems that can influence the environmental pathway of the materials released. DOE has designated MELCOR 1.8.5, an unsupported version, as a DOE ToolBox code in its Central Registry, which includes a leak-path-factor guidance report written in 2004 that did not include experimental validation data. To continue to use this MELCOR version requires additional verification and validations, which may not be feasible from a project cost standpoint. Instead, the recent MELCOR should be used. Without any developer support and lack of experimental data validation, it is difficult to convince regulators that the calculated source term from the DOE facility is accurate and defensible. This research replaces the obsolete version in the 2004 DOE leak path factor guidance report by using MELCOR 2.1 (the latest version of MELCOR with continuing modeling development and user support) and by including applicable experimental data from the reactor safety arena and from applicable experimental data used in the DOE-HDBK-3010. This research provides best practice values used in MELCOR 2.1 specifically for the leak path determination. With these enhancements, the revised leak-path-guidance report should provide confidence to the DOE safety analyst who would be using MELCOR as a source-term determination tool for mitigated accident evaluations.

Kinetic modeling of reactions in Foods

NARCIS (Netherlands)

Boekel, van M.A.J.S.

2008-01-01

The level of quality that food maintains as it travels down the production-to-consumption path is largely determined by the chemical, biochemical, physical, and microbiological changes that take place during its processing and storage. Kinetic Modeling of Reactions in Foods demonstrates how to

Dynamics of synchrotron VUV-induced intracluster reactions

Energy Technology Data Exchange (ETDEWEB)

Grover, J.R. [Brookhaven National Laboratory, Upton, NY (United States)

1993-12-01

Photoionization mass spectrometry (PIMS) using the tunable vacuum ultraviolet radiation available at the National Synchrotron Light Source is being exploited to study photoionization-induced reactions in small van der Waals mixed complexes. The information gained includes the observation and classification of reaction paths, the measurement of onsets, and the determination of relative yields of competing reactions. Additional information is obtained by comparison of the properties of different reacting systems. Special attention is given to finding unexpected features, and most of the reactions investigated to date display such features. However, understanding these reactions demands dynamical information, in addition to what is provided by PIMS. Therefore the program has been expanded to include the measurement of kinetic energy release distributions.

Zero-Slack, Noncritical Paths

Science.gov (United States)

Simons, Jacob V., Jr.

2017-01-01

The critical path method/program evaluation and review technique method of project scheduling is based on the importance of managing a project's critical path(s). Although a critical path is the longest path through a network, its location in large projects is facilitated by the computation of activity slack. However, logical fallacies in…

A Networks Approach to Modeling Enzymatic Reactions.

Science.gov (United States)

Imhof, P

2016-01-01

Modeling enzymatic reactions is a demanding task due to the complexity of the system, the many degrees of freedom involved and the complex, chemical, and conformational transitions associated with the reaction. Consequently, enzymatic reactions are not determined by precisely one reaction pathway. Hence, it is beneficial to obtain a comprehensive picture of possible reaction paths and competing mechanisms. By combining individually generated intermediate states and chemical transition steps a network of such pathways can be constructed. Transition networks are a discretized representation of a potential energy landscape consisting of a multitude of reaction pathways connecting the end states of the reaction. The graph structure of the network allows an easy identification of the energetically most favorable pathways as well as a number of alternative routes. © 2016 Elsevier Inc. All rights reserved.

Experimental Study of Serpentinization Reactions

Science.gov (United States)

Cohen, B. A.; Brearley, A. J.; Ganguly, J.; Liermann, H.-P.; Keil, K.

2004-01-01

Current carbonaceous chondrite parent-body thermal models [1-3] produce scenarios that are inconsistent with constraints on aqueous alteration conditions based on meteorite mineralogical evidence, such as phase stability relationships within the meteorite matrix minerals [4] and isotope equilibration arguments [5, 6]. This discrepancy arises principally because of the thermal runaway effect produced by silicate hydration reactions (here loosely called serpentinization, as the principal products are serpentine minerals), which are so exothermic as to produce more than enough heat to melt more ice and provide a self-sustaining chain reaction. One possible way to dissipate the heat of reaction is to use a very small parent body [e.g., 2] or possibly a rubble pile model. Another possibility is to release this heat more slowly, which depends on the alteration reaction path and kinetics.

Tunnel splitting in biaxial spin models investigated with spin-coherent-state path integrals

International Nuclear Information System (INIS)

Chen Zhide; Liang, J.-Q.; Pu, F.-C.

2003-01-01

Tunnel splitting in biaxial spin models is investigated with a full evaluation of the fluctuation functional integrals of the Euclidean kernel in the framework of spin-coherent-state path integrals which leads to a magnitude of tunnel splitting quantitatively comparable with the numerical results in terms of diagonalization of the Hamilton operator. An additional factor resulted from a global time transformation converting the position-dependent mass to a constant one seems to be equivalent to the semiclassical correction of the Lagrangian proposed by Enz and Schilling. A long standing question whether the spin-coherent-state representation of path integrals can result in an accurate tunnel splitting is therefore resolved

Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.

Science.gov (United States)

Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M

2013-03-15

The minimum energy path (MEP) of the reaction, CF(3)CHFCF(3) + H → transition state (TS) → CF(3)CFCF(3) + H(2), has been computed at different ab initio levels and with density functional theory (DFT) using different functionals. The computed B3LYP/6-31++G**, BH&HLYP/cc-pVDZ, BMK/6-31++G**, M05/6-31+G**, M05-2X/6-31+G**, UMP2/6-31++G**, PUMP2/6-31++G**//UMP2/6-31++G**, RCCSD(T)/aug-cc-pVDZ//UMP2/6-31++G**, RCCSD(T)/aug-cc-pVTZ(spd,sp)//UMP2//6-31++G**, RCCSD(T)/CBS//M05/6-31+G**, and RCCSD(T)/CBS//UMP2/6-31++G** MEPs, and associated gradients and Hessians, were used in reaction rate coefficient calculations based on the transition state theory (TST). Reaction rate coefficients were computed between 300 and 1500 K at various levels of TST, which include conventional TST, canonical variational TST (CVT) and improved CVT (ICVT), and with different tunneling corrections, namely, Wigner, zero-curvature, and small-curvature (SCT). The computed rate coefficients obtained at different ab initio, DFT and TST levels are compared with experimental values available in the 1000-1200 K temperature range. Based on the rate coefficients computed at the ICVT/SCT level, the highest TST level used in this study, the BH&HLYP functional performs best among all the functionals used, while the RCCSD(T)/CBS//MP2/6-31++G** level is the best among all the ab initio levels used. Comparing computed reaction rate coefficients obtained at different levels of theory shows that, the computed barrier height has the strongest effect on the computed reaction rate coefficients as expected. Variational effects on the computed rate coefficients are found to be negligibly small. Although tunneling effects are relatively small at high temperatures (~1500 K), SCT corrections are significant at low temperatures (~300 K), and both barrier heights and the magnitudes of the imaginary frequencies affect SCT corrections. Copyright © 2012 Wiley Periodicals, Inc.

Age differences in virtual environment and real world path integration

Directory of Open Access Journals (Sweden)

Diane E Adamo

2012-09-01

Full Text Available Accurate path integration requires the integration of visual, proprioceptive, and vestibular self-motion cues and age effects associated with alterations in processing information from these systems may contribute to declines in path integration abilities. The present study investigated age-related differences in path integration in conditions that varied as a function of available sources of sensory information. Twenty-two healthy, young (23.8 ± 3.0 yrs. and 16 older (70.1 ± 6.4 yrs. adults participated in distance reproduction and triangle completion tasks performed in a virtual environment and two real world conditions: guided walking and wheelchair propulsion. For walking and wheelchair propulsion conditions, participants wore a blindfold and wore noise-blocking headphones and were guided through the workspace by the experimenter. For the virtual environment (VE condition, participants viewed self-motion information on a computer monitor and used a joystick to navigate through the environment. For triangle completion tasks, older compared to younger individuals showed greater errors in rotation estimations performed in the wheelchair condition; and for rotation and distance estimations in the VE condition. Distance reproduction tasks, in contrast, did not show any age effects. These findings demonstrate that age differences in path integration vary as a function of the available sources of information and by the complexity of outbound pathway.

Path Creation, Path Dependence and Breaking Away from the Path: Re-Examining the Case of Nokia

OpenAIRE

Wang, Jens; Hedman, Jonas; Tuunainen, Virpi Kristiina

2016-01-01

The explanation of how and why firms succeed or fail is a recurrent research challenge. This is particularly important in the context of technological innovations. We focus on the role of historical events and decisions in explaining such success and failure. Using a case study of Nokia, we develop and extend a multi-layer path dependence framework. We identify four layers of path dependence: technical, strategic and leadership, organizational, and external collaboration. We show how path dep...

Path-dependent functions

International Nuclear Information System (INIS)

Khrapko, R.I.

1985-01-01

A uniform description of various path-dependent functions is presented with the help of expansion of the type of the Taylor series. So called ''path-integrals'' and ''path-tensor'' are introduced which are systems of many-component quantities whose values are defined for arbitrary paths in coordinated region of space in such a way that they contain a complete information on the path. These constructions are considered as elementary path-dependent functions and are used instead of power monomials in the usual Taylor series. Coefficients of such an expansion are interpreted as partial derivatives dependent on the order of the differentiations or else as nonstandard cavariant derivatives called two-point derivatives. Some examples of pathdependent functions are presented.Space curvature tensor is considered whose geometrica properties are determined by the (non-transitive) translator of parallel transport of a general type. Covariant operation leading to the ''extension'' of tensor fiels is pointed out

Enabling Advanced Path-Finding on Terrains and in Spatial Networks

DEFF Research Database (Denmark)

Kaul, Manohar

traffic updates. The solution assumes that the dynamic real-valued edge weights are bounded in a manner consistent with real-world data, which enables a theoretical guarantee on the travel time. Comprehensive experiments suggest that the proposed methods are accurate, efficient, robust, and scalable....... into the effectiveness and efficiency of the two approaches. Finally, we propose a scalable distributed system that maintains a large number of continuous fastest-path queries on a large spatial network, providing users with guaranteed approximate fastest paths to their destinations, while facing heavy real- time....... The first scans the 3D point-cloud in a single pass and constructs the 3D road network on the fly, while the second approach reads the 3D points as disk blocks in accordance to a locality-preserving space-filling curve. Results from empirical studies with real- world data offer insight...

Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment.

Science.gov (United States)

Zuo, Junxiang; Xie, Changjian; Guo, Hua; Xie, Daiqian

2017-07-20

The thermal rate coefficients of a prototypical bimolecular reaction are determined on an accurate ab initio potential energy surface (PES) using ring polymer molecular dynamics (RPMD). It is shown that quantum effects such as tunneling and zero-point energy (ZPE) are of critical importance for the HCl + OH reaction at low temperatures, while the heavier deuterium substitution renders tunneling less facile in the DCl + OH reaction. The calculated RPMD rate coefficients are in excellent agreement with experimental data for the HCl + OH reaction in the entire temperature range of 200-1000 K, confirming the accuracy of the PES. On the other hand, the RPMD rate coefficients for the DCl + OH reaction agree with some, but not all, experimental values. The self-consistency of the theoretical results thus allows a quality assessment of the experimental data.

Accurate Quantification of Cardiovascular Biomarkers in Serum Using Protein Standard Absolute Quantification (PSAQ™) and Selected Reaction Monitoring*

Science.gov (United States)

Huillet, Céline; Adrait, Annie; Lebert, Dorothée; Picard, Guillaume; Trauchessec, Mathieu; Louwagie, Mathilde; Dupuis, Alain; Hittinger, Luc; Ghaleh, Bijan; Le Corvoisier, Philippe; Jaquinod, Michel; Garin, Jérôme; Bruley, Christophe; Brun, Virginie

2012-01-01

Development of new biomarkers needs to be significantly accelerated to improve diagnostic, prognostic, and toxicity monitoring as well as therapeutic follow-up. Biomarker evaluation is the main bottleneck in this development process. Selected Reaction Monitoring (SRM) combined with stable isotope dilution has emerged as a promising option to speed this step, particularly because of its multiplexing capacities. However, analytical variabilities because of upstream sample handling or incomplete trypsin digestion still need to be resolved. In 2007, we developed the PSAQ™ method (Protein Standard Absolute Quantification), which uses full-length isotope-labeled protein standards to quantify target proteins. In the present study we used clinically validated cardiovascular biomarkers (LDH-B, CKMB, myoglobin, and troponin I) to demonstrate that the combination of PSAQ and SRM (PSAQ-SRM) allows highly accurate biomarker quantification in serum samples. A multiplex PSAQ-SRM assay was used to quantify these biomarkers in clinical samples from myocardial infarction patients. Good correlation between PSAQ-SRM and ELISA assay results was found and demonstrated the consistency between these analytical approaches. Thus, PSAQ-SRM has the capacity to improve both accuracy and reproducibility in protein analysis. This will be a major contribution to efficient biomarker development strategies. PMID:22080464

Reaction phases and diffusion paths in SiC/metal systems

Energy Technology Data Exchange (ETDEWEB)

Naka, M.; Fukai, T. [Osaka Univ., Osaka (Japan); Schuster, J.C. [Vienna Univ., Vienna (Austria)

2004-07-01

The interface structures between SiC and metal are reviewed at SiC/metal systems. Metal groups are divided to carbide forming metals and non-carbide forming metals. Carbide forming metals form metal carbide granular or zone at metal side, and metal silicide zone at SiC side. The further diffusion of Si and C from SiC causes the formation of T ternary phase depending metal. Non-carbide forming metals form silicide zone containing graphite or the layered structure of metal silicide and metal silicide containing graphite. The diffusion path between SiC and metal are formed along tie-lines connecting SiC and metal on the corresponding ternary Si-C-M system. The reactivity of metals is dominated by the forming ability of carbide or silicide. Te reactivity tendency of elements are discussed on the periodical table of elements, and Ti among elements shows the highest reactivity among carbide forming metals. For non-carbide forming metals the reactivity sequence of metals is Fe>Ni>Co. (orig.)

Neuromorphic transistor achieved by redox reaction of WO3 thin film

Science.gov (United States)

Tsuchiya, Takashi; Jayabalan, Manikandan; Kawamura, Kinya; Takayanagi, Makoto; Higuchi, Tohru; Jayavel, Ramasamy; Terabe, Kazuya

2018-04-01

An all-solid-state neuromorphic transistor composed of a WO3 thin film and a proton-conducting electrolyte was fabricated for application to next-generation information and communication technology including artificial neural networks. The drain current exhibited a 4-order-of-magnitude increment by redox reaction of the WO3 thin film owing to proton migration. Learning and forgetting characteristics were well tuned by the gate control of WO3 redox reactions owing to the separation of the current reading path and pulse application path in the transistor structure. This technique should lead to the development of versatile and low-power-consumption neuromorphic devices.

Master equations and the theory of stochastic path integrals

Science.gov (United States)

Weber, Markus F.; Frey, Erwin

2017-04-01

This review provides a pedagogic and self-contained introduction to master equations and to their representation by path integrals. Since the 1930s, master equations have served as a fundamental tool to understand the role of fluctuations in complex biological, chemical, and physical systems. Despite their simple appearance, analyses of master equations most often rely on low-noise approximations such as the Kramers-Moyal or the system size expansion, or require ad-hoc closure schemes for the derivation of low-order moment equations. We focus on numerical and analytical methods going beyond the low-noise limit and provide a unified framework for the study of master equations. After deriving the forward and backward master equations from the Chapman-Kolmogorov equation, we show how the two master equations can be cast into either of four linear partial differential equations (PDEs). Three of these PDEs are discussed in detail. The first PDE governs the time evolution of a generalized probability generating function whose basis depends on the stochastic process under consideration. Spectral methods, WKB approximations, and a variational approach have been proposed for the analysis of the PDE. The second PDE is novel and is obeyed by a distribution that is marginalized over an initial state. It proves useful for the computation of mean extinction times. The third PDE describes the time evolution of a ‘generating functional’, which generalizes the so-called Poisson representation. Subsequently, the solutions of the PDEs are expressed in terms of two path integrals: a ‘forward’ and a ‘backward’ path integral. Combined with inverse transformations, one obtains two distinct path integral representations of the conditional probability distribution solving the master equations. We exemplify both path integrals in analysing elementary chemical reactions. Moreover, we show how a well-known path integral representation of averaged observables can be recovered from

Master equations and the theory of stochastic path integrals.

Science.gov (United States)

Weber, Markus F; Frey, Erwin

2017-04-01

This review provides a pedagogic and self-contained introduction to master equations and to their representation by path integrals. Since the 1930s, master equations have served as a fundamental tool to understand the role of fluctuations in complex biological, chemical, and physical systems. Despite their simple appearance, analyses of master equations most often rely on low-noise approximations such as the Kramers-Moyal or the system size expansion, or require ad-hoc closure schemes for the derivation of low-order moment equations. We focus on numerical and analytical methods going beyond the low-noise limit and provide a unified framework for the study of master equations. After deriving the forward and backward master equations from the Chapman-Kolmogorov equation, we show how the two master equations can be cast into either of four linear partial differential equations (PDEs). Three of these PDEs are discussed in detail. The first PDE governs the time evolution of a generalized probability generating function whose basis depends on the stochastic process under consideration. Spectral methods, WKB approximations, and a variational approach have been proposed for the analysis of the PDE. The second PDE is novel and is obeyed by a distribution that is marginalized over an initial state. It proves useful for the computation of mean extinction times. The third PDE describes the time evolution of a 'generating functional', which generalizes the so-called Poisson representation. Subsequently, the solutions of the PDEs are expressed in terms of two path integrals: a 'forward' and a 'backward' path integral. Combined with inverse transformations, one obtains two distinct path integral representations of the conditional probability distribution solving the master equations. We exemplify both path integrals in analysing elementary chemical reactions. Moreover, we show how a well-known path integral representation of averaged observables can be recovered from them. Upon

A new approach to shortest paths on networks based on the quantum bosonic mechanism

Energy Technology Data Exchange (ETDEWEB)

Jiang Xin; Wang Hailong; Tang Shaoting; Ma Lili; Zhang Zhanli; Zheng Zhiming, E-mail: jiangxin@ss.buaa.edu.cn [Key Laboratory of Mathematics, Informatics and Behavioral Semantics, Ministry of Education, Beijing University of Aeronautics and Astronautics, 100191 Beijing (China)

2011-01-15

This paper presents quantum bosonic shortest path searching (QBSPS), a natural, practical and highly heuristic physical algorithm for reasoning about the recognition of network structure via quantum dynamics. QBSPS is based on an Anderson-like itinerant bosonic system in which a boson's Green function is used as a navigation pointer for one to accurately approach the terminals. QBSPS is demonstrated by rigorous mathematical and physical proofs and plenty of simulations, showing how it can be used as a greedy routing to seek the shortest path between different locations. In methodology, it is an interesting and new algorithm rooted in the quantum mechanism other than combinatorics. In practice, for the all-pairs shortest-path problem in a random scale-free network with N vertices, QBSPS runs in O({mu}(N) ln ln N) time. In application, we suggest that the corresponding experimental realizations are feasible by considering path searching in quantum optical communication networks; in this situation, the method performs a pure local search on networks without requiring the global structure that is necessary for current graph algorithms.

Equipartition terms in transition path ensemble: Insights from molecular dynamics simulations of alanine dipeptide

Science.gov (United States)

Li, Wenjin

2018-02-01

Transition path ensemble consists of reactive trajectories and possesses all the information necessary for the understanding of the mechanism and dynamics of important condensed phase processes. However, quantitative description of the properties of the transition path ensemble is far from being established. Here, with numerical calculations on a model system, the equipartition terms defined in thermal equilibrium were for the first time estimated in the transition path ensemble. It was not surprising to observe that the energy was not equally distributed among all the coordinates. However, the energies distributed on a pair of conjugated coordinates remained equal. Higher energies were observed to be distributed on several coordinates, which are highly coupled to the reaction coordinate, while the rest were almost equally distributed. In addition, the ensemble-averaged energy on each coordinate as a function of time was also quantified. These quantitative analyses on energy distributions provided new insights into the transition path ensemble.

Listvenite formation from peridotite: Insights from Oman Drilling Project hole BT1B and preliminary reaction path model approach.

Science.gov (United States)

de Obeso, J. C.; Kelemen, P. B.; Manning, C. E.; Michibayashi, K.; Harris, M.

2017-12-01

Oman Drilling Project hole BT1B drilled 300 meters through the basal thrust of the Samail ophiolite. The first 200 meters of this hole are dominated by listvenites (completely carbonated peridotites) and serpentinites. Below 200 meters the hole is mainly composed of metasediments and metavolcanics. This core provides a unique record of interaction between (a) mantle peridotite in the leading edge of the mantle wedge and (b) hydrous, CO2 rich fluids derived from subducting lithologies similar to those in the metamorphic sole. We used EQ3/6 to simulate a reaction path in which hydrous fluid in equilibrium with qtz + calcite + feldspar + chlorite or smectite reacts with initially fresh peridotite at 100°C (the estimated temperature of alteration, Falk & Kelemen GCA 2015) and 5 kb. Water was first equilibrated with minerals observed during core description in the metamorphic sole at 100°C and 5kb. This fluid is then reacted with olivine enstatite and diopside (Mg#90) approximating the average composition of residual mantle peridotite (harzburgite) in Oman. Secondary minerals resulting from complete reaction are then reacted again with the initial fluid in an iterative process, up to water/rock > 1000. Water/rock close to 1 results in complete serpentinization of the peridotite, with chrysotile, brucite and magnetite as the only minerals. Water/rock >10 produces carbonates, chlorite and talc. Further increasing water/rock to > 100 produces assemblages dominated by carbonates and quartz with minor muscovite, similar to listvenites of hole BT1B that contain qtz + carbonates + Fe-oxyhydroxides + relict spinel ± chromian muscovite and fuchsite. The results of this preliminary model are consistent with the complex veining history of core from BT1B, with carbonate/iron oxide veins in both listvenites and serpentinites interpreted to be the earliest record of peridotite carbonation after initial serpentinization.

MinePath: Mining for Phenotype Differential Sub-paths in Molecular Pathways

Science.gov (United States)

Koumakis, Lefteris; Kartsaki, Evgenia; Chatzimina, Maria; Zervakis, Michalis; Vassou, Despoina; Marias, Kostas; Moustakis, Vassilis; Potamias, George

2016-01-01

Pathway analysis methodologies couple traditional gene expression analysis with knowledge encoded in established molecular pathway networks, offering a promising approach towards the biological interpretation of phenotype differentiating genes. Early pathway analysis methodologies, named as gene set analysis (GSA), view pathways just as plain lists of genes without taking into account either the underlying pathway network topology or the involved gene regulatory relations. These approaches, even if they achieve computational efficiency and simplicity, consider pathways that involve the same genes as equivalent in terms of their gene enrichment characteristics. Most recent pathway analysis approaches take into account the underlying gene regulatory relations by examining their consistency with gene expression profiles and computing a score for each profile. Even with this approach, assessing and scoring single-relations limits the ability to reveal key gene regulation mechanisms hidden in longer pathway sub-paths. We introduce MinePath, a pathway analysis methodology that addresses and overcomes the aforementioned problems. MinePath facilitates the decomposition of pathways into their constituent sub-paths. Decomposition leads to the transformation of single-relations to complex regulation sub-paths. Regulation sub-paths are then matched with gene expression sample profiles in order to evaluate their functional status and to assess phenotype differential power. Assessment of differential power supports the identification of the most discriminant profiles. In addition, MinePath assess the significance of the pathways as a whole, ranking them by their p-values. Comparison results with state-of-the-art pathway analysis systems are indicative for the soundness and reliability of the MinePath approach. In contrast with many pathway analysis tools, MinePath is a web-based system (www.minepath.org) offering dynamic and rich pathway visualization functionality, with the

Atmospheric reaction of Cl + methacrolein: a theoretical study on the mechanism, and pressure- and temperature-dependent rate constants.

Science.gov (United States)

Sun, Cuihong; Xu, Baoen; Zhang, Shaowen

2014-05-22

Methacrolein is a major degradation product of isoprene, the reaction of methacrolein with Cl atoms may play some roles in the degradation of isoprene where these species are relatively abundant. However, the energetics and kinetics of this reaction, which govern the reaction branching, are still not well understood so far. In the present study, two-dimensional potential energy surfaces were constructed to analyze the minimum energy path of the barrierless addition process between Cl and the C═C double bond of methacrolein, which reveals that the terminal addition intermediate is directly formed from the addition reaction. The terminal addition intermediate can further yield different products among which the reaction paths abstracting the aldehyde hydrogen atom and the methyl hydrogen atom are dominant reaction exits. The minimum reaction path for the direct aldehydic hydrogen atom abstraction is also obtained. The reaction kinetics was calculated by the variational transition state theory in conjunction with the master equation method. From the theoretical model we predicted that the overall rate constant of the Cl + methacrolein reaction at 297 K and atmospheric pressure is koverall = 2.3× 10(-10) cm(3) molecule(-1) s(-1), and the branching ratio of the aldehydic hydrogen abstraction is about 12%. The reaction is pressure dependent at P pressure limit at about 100 Torr. The calculated results could well account for the experimental observations.

Every photon counts : understanding and optimizing photon paths in luminescent solar concentrator-based photomicroreactors (LSCPMs)

NARCIS (Netherlands)

Cambié, D.; Zhao, F.; Hessel, V.; Debije, M.G.; Noël, T.

2017-01-01

Luminescent solar concentrator-based photomicroreactors (LSC-PMs) have been recently proposed for sustainable and energy-efficient photochemical reactions. Herein, a Monte Carlo ray tracing algorithm to simulate photon paths within LSC-PMs was developed and experimentally validated. The simulation

Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction H + H2 → H2 + H

International Nuclear Information System (INIS)

Chandra, A.K.; Rao, V.S.

1996-01-01

The simplest prototypical hydrogen transfer reaction, i.e., H + H 2 → H 2 + H, is studied by the quantum-mechanical ab initio methods. Results reveal that during this reaction free valence which almost equals the square of the spin density develops on the migrating hydrogen atom. Bond orders are calculated using Mayer's formalism. Both the variations of bond orders and bond lengths along the reaction path are examined. This analysis reveals that the bond formation and bond cleavage processes in this reaction are not perfectly synchronous. The bond clevage process is slightly more advanced on the reaction path. 38 refs., 6 figs., 2 tabs

TP-Space RRT – Kinematic Path Planning of Non-Holonomic Any-Shape Vehicles

Directory of Open Access Journals (Sweden)

Jose Luis Blanco

2015-05-01

Full Text Available The autonomous navigation of vehicles typically combines two kinds of methods: a path is first planned, and then the robot is driven by a local obstacle-avoidance controller. The present work, which focuses on path planning, proposes an extension to the well-known rapidly-exploring random tree (RRT algorithm to allow its integration with a trajectory parameter-space (TP-space as an efficient method to detect collision-free, kinematically-feasible paths for arbitrarily-shaped vehicles. In contrast to original RRT, this proposal generates navigation trees, with poses as nodes, whose edges are all kinematically-feasible paths, suitable to being accurately followed by vehicles driven by pure reactive algorithms. Initial experiments demonstrate the suitability of the method with an Ackermann-steering vehicle model whose severe kinematic constraints cannot be obviated. An important result that sets this work apart from previous research is the finding that employing several families of potential trajectories to expand the tree, which can be done efficiently under the TP-space formalism, improves the optimality of the planned trajectories. A reference C++ implementation has been released as open-source.

Spallation reactions: calculations

International Nuclear Information System (INIS)

Bertini, H.W.

1975-01-01

Current methods for calculating spallation reactions over various energy ranges are described and evaluated. Recent semiempirical fits to existing data will probably yield the most accurate predictions for these reactions in general. However, if the products in question have binding energies appreciably different from their isotropic neighbors and if the cross section is approximately 30 mb or larger, then the intranuclear-cascade-evaporation approach is probably better suited. (6 tables, 12 figures, 34 references) (U.S.)

Joint accurate time and stable frequency distribution infrastructure sharing fiber footprint with research network

Czech Academy of Sciences Publication Activity Database

Vojtěch, J.; Šlapák, M.; Škoda, P.; Radil, J.; Havliš, O.; Altmann, M.; Münster, P.; Velč, R.; Kundrát, J.; Altmannová, L.; Vohnout, R.; Horváth, T.; Hůla, M.; Smotlacha, V.; Čížek, Martin; Pravdová, Lenka; Řeřucha, Šimon; Hrabina, Jan; Číp, Ondřej

2017-01-01

Roč. 56, č. 2 (2017), s. 1-7, č. článku 027101. ISSN 0091-3286 R&D Projects: GA ČR GB14-36681G Institutional support: RVO:68081731 Keywords : accurate time * stable frequency * wavelength division multiplexing * bidirectional reciprocal path * Sagnac effect Subject RIV: BH - Optics, Masers, Lasers OBOR OECD: Optics (including laser optics and quantum optics) Impact factor: 1.082, year: 2016

Multi-AGV path planning with double-path constraints by using an improved genetic algorithm.

Directory of Open Access Journals (Sweden)

Zengliang Han

Full Text Available This paper investigates an improved genetic algorithm on multiple automated guided vehicle (multi-AGV path planning. The innovations embody in two aspects. First, three-exchange crossover heuristic operators are used to produce more optimal offsprings for getting more information than with the traditional two-exchange crossover heuristic operators in the improved genetic algorithm. Second, double-path constraints of both minimizing the total path distance of all AGVs and minimizing single path distances of each AGV are exerted, gaining the optimal shortest total path distance. The simulation results show that the total path distance of all AGVs and the longest single AGV path distance are shortened by using the improved genetic algorithm.

Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics

International Nuclear Information System (INIS)

Huo, Pengfei; Miller, Thomas F. III; Coker, David F.

2013-01-01

A partial linearized path integral approach is used to calculate the condensed phase electron transfer (ET) rate by directly evaluating the flux-flux/flux-side quantum time correlation functions. We demonstrate for a simple ET model that this approach can reliably capture the transition between non-adiabatic and adiabatic regimes as the electronic coupling is varied, while other commonly used semi-classical methods are less accurate over the broad range of electronic couplings considered. Further, we show that the approach reliably recovers the Marcus turnover as a function of thermodynamic driving force, giving highly accurate rates over four orders of magnitude from the normal to the inverted regimes. We also demonstrate that the approach yields accurate rate estimates over five orders of magnitude of inverse temperature. Finally, the approach outlined here accurately captures the electronic coherence in the flux-flux correlation function that is responsible for the decreased rate in the inverted regime

Integral transforms of the quantum mechanical path integral: Hit function and path-averaged potential

Science.gov (United States)

Edwards, James P.; Gerber, Urs; Schubert, Christian; Trejo, Maria Anabel; Weber, Axel

2018-04-01

We introduce two integral transforms of the quantum mechanical transition kernel that represent physical information about the path integral. These transforms can be interpreted as probability distributions on particle trajectories measuring respectively the relative contribution to the path integral from paths crossing a given spatial point (the hit function) and the likelihood of values of the line integral of the potential along a path in the ensemble (the path-averaged potential).

Reaction paths and rate constants of the reaction of hydroxyl radicals with environmental species under tropospheric conditions

International Nuclear Information System (INIS)

Leonard, C.; Wahner, A.; Zetzsch, C.

1987-01-01

The uv-laser absorption technique in a multipath cell (with excimer-laser photolysis for radical production) is used to investigate the rate constants of the reaction of OH with carbon monoxide. The pressure dependence and the influence of collision partners (measurements in pure oxygen up to one atmosphere) of this important atmospheric chemical reaction are determined. In the kinetic measurements detection limits of 10 7 OH cm -3 are reached with millisecond time resolution. Furthermore the application of the cw-Laser for stationary OH measurements (for example in smog chambers or the free troposphere) is described. The possibilities and limits of different detection methods are discussed with respect to of noise spectra. Modifications of the apparatus with a frequency modulation technique are presented, with an extrapolated detection limit of 10 5 OH cm -3 . (orig.) With 43 refs., 16 figs [de

Using Multiscale Modeling to Study Coupled Flow, Transport, Reaction and Biofilm Growth Processes in Porous Media

Science.gov (United States)

Valocchi, A. J.; Laleian, A.; Werth, C. J.

2017-12-01

Perturbation of natural subsurface systems by fluid inputs may induce geochemical or microbiological reactions that change porosity and permeability, leading to complex coupled feedbacks between reaction and transport processes. Some examples are precipitation/dissolution processes associated with carbon capture and storage and biofilm growth associated with contaminant transport and remediation. We study biofilm growth due to mixing controlled reaction of multiple substrates. As biofilms grow, pore clogging occurs which alters pore-scale flow paths thus changing the mixing and reaction. These interactions are challenging to quantify using conventional continuum-scale porosity-permeability relations. Pore-scale models can accurately resolve coupled reaction, biofilm growth and transport processes, but modeling at this scale is not feasible for practical applications. There are two approaches to address this challenge. Results from pore-scale models in generic pore structures can be used to develop empirical relations between porosity and continuum-scale parameters, such as permeability and dispersion coefficients. The other approach is to develop a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled by a suitable method that ensures continuity of flux across the interface. Thus, regions of high reactivity where flow alteration occurs are resolved at the pore scale for accuracy while regions of low reactivity are resolved at the continuum scale for efficiency. This approach thus avoids the need for empirical upscaling relations in regions with strong feedbacks between reaction and porosity change. We explore and compare these approaches for several two-dimensional cases.

Constraining Path-Dependent Processes During Basalt-CO2 Interactions with Observations From Flow-Through and Batch Experiments

Science.gov (United States)

Thomas, D.; Garing, C.; Zahasky, C.; Harrison, A. L.; Bird, D. K.; Benson, S. M.; Oelkers, E. H.; Maher, K.

2017-12-01

Predicting the timing and magnitude of CO2 storage in basaltic rocks relies partly on quantifying the dependence of reactivity on flow path and mineral distribution. Flow-through experiments that use intact cores are advantageous because the spatial heterogeneity of pore space and reactive phases is preserved. Combining aqueous geochemical analyses and petrologic characterization with non-destructive imaging techniques (e.g. micro-computed tomography) constrains the relationship between irreversible reactions, pore connectivity and accessible surface area. Our work enhances these capabilities by dynamically imaging flow through vesicular basalts with Positron Emission Tomography (PET) scanning. PET highlights the path a fluid takes by detecting photons produced during radioactive decay of an injected radiotracer (FDG). We have performed single-phase, CO2-saturated flow-through experiments with basaltic core from Iceland at CO2 sequestration conditions (50 °C; 76-90 bar Ptot). Constant flow rate and continuous pressure measurements at the inlet and outlet of the core constrain permeability. We monitor geochemical evolution through cation and anion analysis of outlet fluid sampled periodically. Before and after reaction, we perform PET scans and characterize the core using micro-CT. The PET scans indicate a discrete, localized flow path that appears to be a micro-crack connecting vesicles, suggesting that vesicle-lining minerals are immediately accessible and important reactants. Rapid increases in aqueous cation concentration, pH and HCO3- indicate that the rock reacts nearly immediately after CO2 injection. After 24 hours the solute release decreases, which may reflect a transition to reaction with phases with slower kinetic dissolution rates (e.g. zeolites and glasses to feldspar), a decrease in available reactive surface area or precipitation. We have performed batch experiments using crushed material of the same rock to elucidate the effect of flow path

Accurate optical vector network analyzer based on optical single-sideband modulation and balanced photodetection.

Science.gov (United States)

Xue, Min; Pan, Shilong; Zhao, Yongjiu

2015-02-15

A novel optical vector network analyzer (OVNA) based on optical single-sideband (OSSB) modulation and balanced photodetection is proposed and experimentally demonstrated, which can eliminate the measurement error induced by the high-order sidebands in the OSSB signal. According to the analytical model of the conventional OSSB-based OVNA, if the optical carrier in the OSSB signal is fully suppressed, the measurement result is exactly the high-order-sideband-induced measurement error. By splitting the OSSB signal after the optical device-under-test (ODUT) into two paths, removing the optical carrier in one path, and then detecting the two signals in the two paths using a balanced photodetector (BPD), high-order-sideband-induced measurement error can be ideally eliminated. As a result, accurate responses of the ODUT can be achieved without complex post-signal processing. A proof-of-concept experiment is carried out. The magnitude and phase responses of a fiber Bragg grating (FBG) measured by the proposed OVNA with different modulation indices are superimposed, showing that the high-order-sideband-induced measurement error is effectively removed.

From Bunsen Burners to Fuel Cells: Invoking Energy Transducers to Exemplify "Paths" and Unify the Energy-Related Concepts of Thermochemistry and Thermodynamics

Science.gov (United States)

Hladky, Paul W.

2009-01-01

The conversion of chemical energy entirely into thermal energy by Bunsen burners and into thermal energy and electrical energy by fuel cells of varying efficiencies illustrates different paths by which a chemical reaction can occur. Using the efficiency of producing electrical energy as a path label allows all of the energy-related quantities to…

Path spectra derived from inversion of source and site spectra for earthquakes in Southern California

Science.gov (United States)

Klimasewski, A.; Sahakian, V. J.; Baltay, A.; Boatwright, J.; Fletcher, J. B.; Baker, L. M.

2017-12-01

A large source of epistemic uncertainty in Ground Motion Prediction Equations (GMPEs) is derived from the path term, currently represented as a simple geometric spreading and intrinsic attenuation term. Including additional physical relationships between the path properties and predicted ground motions would produce more accurate and precise, region-specific GMPEs by reclassifying some of the random, aleatory uncertainty as epistemic. This study focuses on regions of Southern California, using data from the Anza network and Southern California Seismic network to create a catalog of events magnitude 2.5 and larger from 1998 to 2016. The catalog encompasses regions of varying geology and therefore varying path and site attenuation. Within this catalog of events, we investigate several collections of event region-to-station pairs, each of which share similar origin locations and stations so that all events have similar paths. Compared with a simple regional GMPE, these paths consistently have high or low residuals. By working with events that have the same path, we can isolate source and site effects, and focus on the remaining residual as path effects. We decompose the recordings into source and site spectra for each unique event and site in our greater Southern California regional database using the inversion method of Andrews (1986). This model represents each natural log record spectra as the sum of its natural log event and site spectra, while constraining each record to a reference site or Brune source spectrum. We estimate a regional, path-specific anelastic attenuation (Q) and site attenuation (t*) from the inversion site spectra and corner frequency from the inversion event spectra. We then compute the residuals between the observed record data, and the inversion model prediction (event*site spectra). This residual is representative of path effects, likely anelastic attenuation along the path that varies from the regional median attenuation. We examine the

Construction of Time-Stamped Mobility Map for Path Tracking via Smith-Waterman Measurement Matching

Directory of Open Access Journals (Sweden)

Mu Zhou

2014-01-01

Full Text Available Path tracking in wireless and mobile environments is a fundamental technology for ubiquitous location-based services (LBSs. In particular, it is very challenging to develop highly accurate and cost-efficient tracking systems applied to the anonymous areas where the floor plans are not available for security and privacy reasons. This paper proposes a novel path tracking approach for large Wi-Fi areas based on the time-stamped unlabeled mobility map which is constructed from Smith-Waterman received signal strength (RSS measurement matching. Instead of conventional location fingerprinting, we construct mobility map with the technique of dimension reduction from the raw measurement space into a low-dimensional embedded manifold. The feasibility of our proposed approach is verified by the real-world experiments in the HKUST campus Wi-Fi networks, sMobileNet. The experimental results prove that our approach is adaptive and capable of achieving an adequate precision level in path tracking.

Investigation of the oxygen exchange mechanism on Pt|yttria stabilized zirconia at intermediate temperatures: Surface path versus bulk path

International Nuclear Information System (INIS)

Opitz, Alexander K.; Lutz, Alexander; Kubicek, Markus; Kubel, Frank; Hutter, Herbert; Fleig, Juergen

2011-01-01

Highlights: → Oxygen exchange kinetics of Pt on YSZ investigated by means of Pt model electrodes. → Two different geometry dependencies of the polarization resistance identified. → At higher temperatures the oxygen exchange reaction proceeds via a Pt surface path. → At lower temperatures a bulk path through the Pt thin film electrode is discussed. - Abstract: The oxygen exchange kinetics of platinum on yttria-stabilized zirconia (YSZ) was investigated by means of geometrically well-defined Pt microelectrodes. By variation of electrode size and temperature it was possible to separate two temperature regimes with different geometry dependencies of the polarization resistance. At higher temperatures (550-700 deg. C) an elementary step located close to the three phase boundary (TPB) with an activation energy of ∼1.6 eV was identified as rate limiting. At lower temperatures (300-400 deg. C) the rate limiting elementary step is related to the electrode area and exhibited a very low activation energy in the order of 0.2 eV. From these observations two parallel pathways for electrochemical oxygen exchange are concluded. The nature of these two elementary steps is discussed in terms of equivalent circuits. Two combinations of parallel rate limiting reaction steps are found to explain the observed geometry dependencies: (i) Diffusion through an impurity phase at the TPB in parallel to diffusion of oxygen through platinum - most likely along Pt grain boundaries - as area-related process. (ii) Co-limitation of oxygen diffusion along the Pt|YSZ interface and charge transfer at the interface with a short decay length of the corresponding transmission line (as TPB-related process) in parallel to oxygen diffusion through platinum.

Path-based Queries on Trajectory Data

DEFF Research Database (Denmark)

Krogh, Benjamin Bjerre; Pelekis, Nikos; Theodoridis, Yannis

2014-01-01

In traffic research, management, and planning a number of path-based analyses are heavily used, e.g., for computing turn-times, evaluating green waves, or studying traffic flow. These analyses require retrieving the trajectories that follow the full path being analyzed. Existing path queries cannot...... sufficiently support such path-based analyses because they retrieve all trajectories that touch any edge in the path. In this paper, we define and formalize the strict path query. This is a novel query type tailored to support path-based analysis, where trajectories must follow all edges in the path...... a specific path by only retrieving data from the first and last edge in the path. To correctly answer strict path queries existing network-constrained trajectory indexes must retrieve data from all edges in the path. An extensive performance study of NETTRA using a very large real-world trajectory data set...

A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction

Science.gov (United States)

Li, Anyang; Guo, Hua

2014-06-01

An accurate full-dimensional global potential energy surface (PES) is developed for the title reaction. While the long-range interactions in the reactant asymptote are represented by an analytical expression, the interaction region of the PES is fit to more than 81 000 of ab initio points at the UCCSD(T)-F12b/AVTZ level using the permutation invariant polynomial neural network approach. Fully symmetric with respect to permutation of all four hydrogen atoms, the PES provides a faithful representation of the ab initio points, with a root mean square error of 1.8 meV or 15 cm-1. The reaction path for this exoergic reaction features an attractive and barrierless entrance channel, a submerged saddle point, a shallow H4O+ well, and a barrierless exit channel. The rate coefficients for the title reaction and kinetic isotope effect have been determined on this PES using quasi-classical trajectories, and they are in good agreement with available experimental data. It is further shown that the H2O+ rotational enhancement of reactivity observed experimentally can be traced to the submerged saddle point. Using our recently proposed Sudden Vector Projection model, we demonstrate that a rotational degree of freedom of the H2O+ reactant is strongly coupled with the reaction coordinate at this saddle point, thus unraveling the origin of the pronounced mode specificity in this reaction.

A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction

International Nuclear Information System (INIS)

Li, Anyang; Guo, Hua

2014-01-01

An accurate full-dimensional global potential energy surface (PES) is developed for the title reaction. While the long-range interactions in the reactant asymptote are represented by an analytical expression, the interaction region of the PES is fit to more than 81 000 of ab initio points at the UCCSD(T)-F12b/AVTZ level using the permutation invariant polynomial neural network approach. Fully symmetric with respect to permutation of all four hydrogen atoms, the PES provides a faithful representation of the ab initio points, with a root mean square error of 1.8 meV or 15 cm −1 . The reaction path for this exoergic reaction features an attractive and barrierless entrance channel, a submerged saddle point, a shallow H 4 O + well, and a barrierless exit channel. The rate coefficients for the title reaction and kinetic isotope effect have been determined on this PES using quasi-classical trajectories, and they are in good agreement with available experimental data. It is further shown that the H 2 O + rotational enhancement of reactivity observed experimentally can be traced to the submerged saddle point. Using our recently proposed Sudden Vector Projection model, we demonstrate that a rotational degree of freedom of the H 2 O + reactant is strongly coupled with the reaction coordinate at this saddle point, thus unraveling the origin of the pronounced mode specificity in this reaction

Neutron capture studies with a short flight path

Science.gov (United States)

Walter, Stephan; Heil, Michael; Käppeler, Franz; Plag, Ralf; Reifarth, René

The time of flight (TOF) method is an important tool for the experimental determination of neu- tron capture cross sections which are needed for s-process nucleosynthesis in general, and for analyses of branchings in the s-process reaction path in particular. So far, sample masses of at least several milligrams are required to compensate limitations in the currently available neutron fluxes. This constraint leads to unacceptable backgrounds for most of the relevant unstable branch point nuclei, due to the decay activity of the sample. A possible solution has been proposed by the NCAP project at the University of Frankfurt. A first step in this direction is reported here, which aims at enhancing the sensitivity of the Karlsruhe TOF array by reducing the neutron flight path to only a few centimeters. Though sample masses in the microgram regime can be used by this approach, the increase in neutron flux has to be paid by a higher background from the prompt flash related to neutron production. Test measurements with Au samples are reported.

Interaction effect study on stress reaction and job burnout, personality, self-esteem in radiological medical personnel

International Nuclear Information System (INIS)

Li Linlin; Feng Liyun; Yang Yanyan; Wu Di

2009-01-01

Objective: To explore interaction effect between stress reaction and job burnout, personality, self-esteem in radiological medical personnel with path analysis. Methods: 728 radiological medical personnels were investigated with Maslach burnout Inventory-General Survey (MBI-GS), Chinese Perceived Stress Scale (CPSS), Eysenck Personality Questionnaire (EPQ) and Self-esteem Scale. Results: Multiple regression and path analysis revealed that there were statistically significant relation between stress reaction and job burnout, Personality and self-esteem. Conclusion: Psychological stress is a complicated and multiple interaction of psychological stress related factors. (authors)

Using water chemistry, isotopes and microbiology to evaluate groundwater sources, flow paths and geochemical reactions in the Death Valley flow system, USA

Energy Technology Data Exchange (ETDEWEB)

Thomas, James M.; Hershey, Ronald L. [Desert Research Institute, 2215 Raggio Pwky, Reno, NV, USA 89512 (United States); Moser, Duane P.; Fisher, Jenny C.; Reihle, Jessica; Wheatley, Alexandra [Desert Research Institute, 755 E. Flamingo Rd, Las Vegas, NV, USA 89130 (United States); Baldino, Cristi; Weissenfluh, Darrick [US Fish and Wildlife Service, Ash Meadows NWR, Amargosa Valley, NV, USA 89020 (United States)

2013-07-01

Springs of Ash Meadows and Furnace Creek (near or in Death Valley, CA) have nearly constant flow, temperature, chemistry, and similar δ{sup 2}H and δ{sup 18}O signatures. These factors indicate shared water sources and/or analogous geochemical reactions along similar flow paths. DNA-based (16S rRNA gene) microbial diversity assessments further illuminate these relationships. Whereas, all Ash Meadows springs share related archaea populations, variations in carbon-14 (Crystal Spring) and strontium isotopes, Na{sup +}, SO{sub 4}{sup 2-}, and methane concentrations (Big Spring), correspond with microbial differences within and between the two discharge areas. Similar geochemical signatures linking Ash Meadows and Furnace Creek springs appear to support a distinct end member at Big Spring in Ash Meadows, which is also supported by coincident enrichment in microbial methanogens and methanotrophs. Conversely, DNA libraries from a deep carbonate well (878 m) located between Ash Meadows and Furnace Creek (BLM-1), indicate no shared microbial diversity between Ash Meadows or Furnace Creek springs. (authors)

Improved Path Loss Simulation Incorporating Three-Dimensional Terrain Model Using Parallel Coprocessors

Directory of Open Access Journals (Sweden)

Zhang Bin Loo

2017-01-01

Full Text Available Current network simulators abstract out wireless propagation models due to the high computation requirements for realistic modeling. As such, there is still a large gap between the results obtained from simulators and real world scenario. In this paper, we present a framework for improved path loss simulation built on top of an existing network simulation software, NS-3. Different from the conventional disk model, the proposed simulation also considers the diffraction loss computed using Epstein and Peterson’s model through the use of actual terrain elevation data to give an accurate estimate of path loss between a transmitter and a receiver. The drawback of high computation requirements is relaxed by offloading the computationally intensive components onto an inexpensive off-the-shelf parallel coprocessor, which is a NVIDIA GPU. Experiments are performed using actual terrain elevation data provided from United States Geological Survey. As compared to the conventional CPU architecture, the experimental result shows that a speedup of 20x to 42x is achieved by exploiting the parallel processing of GPU to compute the path loss between two nodes using terrain elevation data. The result shows that the path losses between two nodes are greatly affected by the terrain profile between these two nodes. Besides this, the result also suggests that the common strategy to place the transmitter in the highest position may not always work.

Geochemical controls on shale groundwaters: Results of reaction path modeling

International Nuclear Information System (INIS)

Von Damm, K.L.; VandenBrook, A.J.

1989-03-01

The EQ3NR/EQ6 geochemical modeling code was used to simulate the reaction of several shale mineralogies with different groundwater compositions in order to elucidate changes that may occur in both the groundwater compositions, and rock mineralogies and compositions under conditions which may be encountered in a high-level radioactive waste repository. Shales with primarily illitic or smectitic compositions were the focus of this study. The reactions were run at the ambient temperatures of the groundwaters and to temperatures as high as 250/degree/C, the approximate temperature maximum expected in a repository. All modeling assumed that equilibrium was achieved and treated the rock and water assemblage as a closed system. Graphite was used as a proxy mineral for organic matter in the shales. The results show that the presence of even a very small amount of reducing mineral has a large influence on the redox state of the groundwaters, and that either pyrite or graphite provides essentially the same results, with slight differences in dissolved C, Fe and S concentrations. The thermodynamic data base is inadequate at the present time to fully evaluate the speciation of dissolved carbon, due to the paucity of thermodynamic data for organic compounds. In the illitic cases the groundwaters resulting from interaction at elevated temperatures are acid, while the smectitic cases remain alkaline, although the final equilibrium mineral assemblages are quite similar. 10 refs., 8 figs., 15 tabs

Gravitational radiation reaction

International Nuclear Information System (INIS)

Tanaka, Takahiro

2006-01-01

We give a short personally-biased review on the recent progress in our understanding of gravitational radiation reaction acting on a point particle orbiting a black hole. The main motivation of this study is to obtain sufficiently precise gravitational waveforms from inspiraling binary compact starts with a large mass ratio. For this purpose, various new concepts and techniques have been developed to compute the orbital evolution taking into account the gravitational self-force. Combining these ideas with a few supplementary new ideas, we try to outline a path to our goal here. (author)

A new algorithm for least-cost path analysis by correcting digital elevation models of natural landscapes

Science.gov (United States)

Baek, Jieun; Choi, Yosoon

2017-04-01

Most algorithms for least-cost path analysis usually calculate the slope gradient between the source cell and the adjacent cells to reflect the weights for terrain slope into the calculation of travel costs. However, these algorithms have limitations that they cannot analyze the least-cost path between two cells when obstacle cells with very high or low terrain elevation exist between the source cell and the target cell. This study presents a new algorithm for least-cost path analysis by correcting digital elevation models of natural landscapes to find possible paths satisfying the constraint of maximum or minimum slope gradient. The new algorithm calculates the slope gradient between the center cell and non-adjacent cells using the concept of extended move-sets. If the algorithm finds possible paths between the center cell and non-adjacent cells with satisfying the constraint of slope condition, terrain elevation of obstacle cells existing between two cells is corrected from the digital elevation model. After calculating the cumulative travel costs to the destination by reflecting the weight of the difference between the original and corrected elevations, the algorithm analyzes the least-cost path. The results of applying the proposed algorithm to the synthetic data sets and the real-world data sets provide proof that the new algorithm can provide more accurate least-cost paths than other conventional algorithms implemented in commercial GIS software such as ArcGIS.

Comparison of net CO2 fluxes measured with open- and closed-path infrared gas analyzers in an urban complex environment

DEFF Research Database (Denmark)

Järvi, L.; Mammarella, I.; Eugster, W.

2009-01-01

and their suitability to accurately measure CO2 exchange in such non-ideal landscape. In addition, this study examined the effect of open-path sensor heating on measured fluxes in urban terrain, and these results were compared with similar measurements made above a temperate beech forest in Denmark. The correlation...... between the two fluxes was good (R2 = 0.93) at the urban site, but during the measurement period the open-path net surface exchange (NSE) was 17% smaller than the closed-path NSE, indicating apparent additional uptake of CO2 by open-path measurements. At both sites, sensor heating corrections evidently...... improved the performance of the open-path analyzer by reducing discrepancies in NSE at the urban site to 2% and decreasing the difference in NSE from 67% to 7% at the forest site. Overall, the site-specific approach gave the best results at both sites and, if possible, it should be preferred in the sensor...

Path integration quantization

International Nuclear Information System (INIS)

DeWitt-Morette, C.

1983-01-01

Much is expected of path integration as a quantization procedure. Much more is possible if one recognizes that path integration is at the crossroad of stochastic and differential calculus and uses the full power of both stochastic and differential calculus in setting up and computing path integrals. In contrast to differential calculus, stochastic calculus has only comparatively recently become an instrument of thought. It has nevertheless already been used in a variety of challenging problems, for instance in the quantization problem. The author presents some applications of the stochastic scheme. (Auth.)

Microglial reactivity correlates to the density and the myelination of the anterogradely degenerating axons and terminals following perforant path denervation of the mouse fascia dentata

DEFF Research Database (Denmark)

Jensen, M B; Hegelund, I V; Rom Poulsen, Frantz

1999-01-01

Transection of the entorhino-dentate perforant path is a well known model for lesion-induced axonal sprouting and glial reactions in the rat. In this study, we have characterized the microglial reaction in the dentate molecular layer of the SJL/J and C57Bl/6 mouse. The morphological transformatio...... in the individual cases. The finding of a potentiated or accelerated microglial activation in the medial as compared to the lateral perforant path zone suggests different kinetics of microglial activation in areas with degenerating myelinated and unmyelinated fibers....

High-order Path Integral Monte Carlo methods for solving strongly correlated fermion problems

Science.gov (United States)

Chin, Siu A.

2015-03-01

In solving for the ground state of a strongly correlated many-fermion system, the conventional second-order Path Integral Monte Carlo method is plagued with the sign problem. This is due to the large number of anti-symmetric free fermion propagators that are needed to extract the square of the ground state wave function at large imaginary time. In this work, I show that optimized fourth-order Path Integral Monte Carlo methods, which uses no more than 5 free-fermion propagators, in conjunction with the use of the Hamiltonian energy estimator, can yield accurate ground state energies for quantum dots with up to 20 polarized electrons. The correlations are directly built-in and no explicit wave functions are needed. This work is supported by the Qatar National Research Fund NPRP GRANT #5-674-1-114.

Nuclear-reaction rates in the thermonuclear runaway phase of accreting neutron stars

International Nuclear Information System (INIS)

Wiescher, M.; Barnard, V.; Goerres, J.; Fisker, J.L.; Martinez-Pinedo, G.; Langanke, K.; Rembges, F.; Thielemann, F.K.; Schatz, H.

2002-01-01

The rp-process has been suggested as the dominant nucleosynthesis process in explosive hydrogen burning at high temperature and density conditions. The process is characterized by a sequence of fast proton capture reactions and subsequent β-decays. The reaction path of the rp-process runs along the drip line up to Z∼50. Most of the charged-particle reaction rates for the reaction path are presently based on statistical Hauser-Feshbach calculations. While these rates are supposed to be reliable within a factor of two for conditions of high density in the compound nuclei, discrepancies may occur for nuclei near closed shells or near the proton drip line where the Q-values of proton capture processes are typically very small. It has been argued that the thermonuclear runaway is less sensitive to the reaction rates because of the rapid time-scale of the event. However, since these processes may operate at the same time-scale as fast mixing and convection processes, a change in reaction rates indeed may have a significant impact. In this paper we present two examples, the break-out from the hot CNO cycles, and the thermonuclear runaway in X-ray bursts itself, where changes in reaction rates have a direct impact on time-scale, energy generation and nucleosynthesis predictions for the explosive event. (orig.)

Intercomparison of open-path trace gas measurements with two dual-frequency-comb spectrometers

Directory of Open Access Journals (Sweden)

E. M. Waxman

2017-09-01

Full Text Available We present the first quantitative intercomparison between two open-path dual-comb spectroscopy (DCS instruments which were operated across adjacent 2 km open-air paths over a 2-week period. We used DCS to measure the atmospheric absorption spectrum in the near infrared from 6023 to 6376 cm−1 (1568 to 1660 nm, corresponding to a 355 cm−1 bandwidth, at 0.0067 cm−1 sample spacing. The measured absorption spectra agree with each other to within 5 × 10−4 in absorbance without any external calibration of either instrument. The absorption spectra are fit to retrieve path-integrated concentrations for carbon dioxide (CO2, methane (CH4, water (H2O, and deuterated water (HDO. The retrieved dry mole fractions agree to 0.14 % (0.57 ppm for CO2, 0.35 % (7 ppb for CH4, and 0.40 % (36 ppm for H2O at  ∼  30 s integration time over the 2-week measurement campaign, which included 24 °C outdoor temperature variations and periods of strong atmospheric turbulence. This agreement is at least an order of magnitude better than conventional active-source open-path instrument intercomparisons and is particularly relevant to future regional flux measurements as it allows accurate comparisons of open-path DCS data across locations and time. We additionally compare the open-path DCS retrievals to a World Meteorological Organization (WMO-calibrated cavity ring-down point sensor located along the path with good agreement. Short-term and long-term differences between the open-path DCS and point sensor are attributed, respectively, to spatial sampling discrepancies and to inaccuracies in the current spectral database used to fit the DCS data. Finally, the 2-week measurement campaign yields diurnal cycles of CO2 and CH4 that are consistent with the presence of local sources of CO2 and absence of local sources of CH4.

Global paths of time-periodic solutions of the Benjamin-Ono equation connecting arbitrary traveling waves

Energy Technology Data Exchange (ETDEWEB)

Ambrose, David M.; Wilkening, Jon

2008-12-11

We classify all bifurcations from traveling waves to non-trivial time-periodic solutions of the Benjamin-Ono equation that are predicted by linearization. We use a spectrally accurate numerical continuation method to study several paths of non-trivial solutions beyond the realm of linear theory. These paths are found to either re-connect with a different traveling wave or to blow up. In the latter case, as the bifurcation parameter approaches a critical value, the amplitude of the initial condition grows without bound and the period approaches zero. We propose a conjecture that gives the mapping from one bifurcation to its counterpart on the other side of the path of non-trivial solutions. By experimentation with data fitting, we identify the form of the exact solutions on the path connecting two traveling waves, which represents the Fourier coefficients of the solution as power sums of a finite number of particle positions whose elementary symmetric functions execute simple orbits in the complex plane (circles or epicycles). We then solve a system of algebraic equations to express the unknown constants in the new representation in terms of the mean, a spatial phase, a temporal phase, four integers (enumerating the bifurcation at each end of the path) and one additional bifurcation parameter. We also find examples of interior bifurcations from these paths of already non-trivial solutions, but we do not attempt to analyze their algebraic structure.

Reparametrization in the path integral

International Nuclear Information System (INIS)

Storchak, S.N.

1983-01-01

The question of the invariance of a measure in the n-dimensional path integral under the path reparametrization is considered. The non-invariance of the measure through the jacobian is suggeste. After the path integral reparametrization the representatioq for the Green's function of the Hamilton operator in terms of the path integral with the classical Hamiltonian has been obtained

Unique Path Partitions

DEFF Research Database (Denmark)

Bessenrodt, Christine; Olsson, Jørn Børling; Sellers, James A.

2013-01-01

We give a complete classification of the unique path partitions and study congruence properties of the function which enumerates such partitions.......We give a complete classification of the unique path partitions and study congruence properties of the function which enumerates such partitions....

Ab initio computational study of reaction mechanism of peptide bond formation on HF/6-31G(d,p) level

Science.gov (United States)

Siahaan, P.; Lalita, M. N. T.; Cahyono, B.; Laksitorini, M. D.; Hildayani, S. Z.

2017-02-01

Peptide plays an important role in modulation of various cell functions. Therefore, formation reaction of the peptide is important for chemical reactions. One way to probe the reaction of peptide synthesis is a computational method. The purpose of this research is to determine the reaction mechanism for peptide bond formation on Ac-PV-NH2 and Ac-VP-NH2 synthesis from amino acid proline and valine by ab initio computational approach. The calculations were carried out by theory and basis set HF/6-31G(d,p) for four mechanisms (path 1 to 4) that proposed in this research. The results show that the highest of the rate determining step between reactant and transition state (TS) for path 1, 2, 3, and 4 are 163.06 kJ.mol-1, 1868 kJ.mol-1, 5685 kJ.mol-1, and 1837 kJ.mol-1. The calculation shows that the most preferred reaction of Ac-PV-NH2 and Ac-VP-NH2 synthesis from amino acid proline and valine are on the path 1 (initiated with the termination of H+ in proline amino acid) that produce Ac-PV-NH2.

Accurate Bit Error Rate Calculation for Asynchronous Chaos-Based DS-CDMA over Multipath Channel

Science.gov (United States)

Kaddoum, Georges; Roviras, Daniel; Chargé, Pascal; Fournier-Prunaret, Daniele

2009-12-01

An accurate approach to compute the bit error rate expression for multiuser chaosbased DS-CDMA system is presented in this paper. For more realistic communication system a slow fading multipath channel is considered. A simple RAKE receiver structure is considered. Based on the bit energy distribution, this approach compared to others computation methods existing in literature gives accurate results with low computation charge. Perfect estimation of the channel coefficients with the associated delays and chaos synchronization is assumed. The bit error rate is derived in terms of the bit energy distribution, the number of paths, the noise variance, and the number of users. Results are illustrated by theoretical calculations and numerical simulations which point out the accuracy of our approach.

Interlaboratory reaction rate program. 12th progress report, November 1976-October 1979

International Nuclear Information System (INIS)

Lippincott, E.P.; McElroy, W.N.; Preston, C.C.

1980-09-01

The Interlaboratory Reaction Rate UILRR) program is establishing the capability to accurately measure neutron-induced reactions and reaction rates for reactor fuels and materials development programs. The goal for the principal fission reactions, 235 U, 238 U and 239 Pu, is an accuracy to within +- 5% at the 95% confidence level. Accurate measurement of other fission and nonfission reactions is also required, but to a lesser accuracy, between +- 5% and 10% at the 95% confidence level. A secondary program objective is improvement in knowledge of the nuclear parameters involved in the standarization of fuels and materials dosimetry measurements of neutron flux, spectra, fluence and burnup

An accurate optical design method for synchrotron radiation beamlines with wave-front aberration theory

Energy Technology Data Exchange (ETDEWEB)

Yu, Xiaojiang, E-mail: slsyxj@nus.edu.sg; Diao, Caozheng; Breese, Mark B. H. [Singapore Synchrotron Light Source, National University of Singapore, Singapore 117603 (Singapore)

2016-07-27

An aberration calculation method which was developed by Lu [1] can treat individual aberration term precisely. Spectral aberration is the linear sum of these aberration terms, and the aberrations of multi-element systems also can be calculated correctly when the stretching ratio, defined herein, is unity. Evaluation of focusing mirror-grating systems which are optimized according to Lu’s method, along with the Light Path Function (LPF) and the Spot Diagram method (SD) are discussed to confirm the advantage of Lu’s methodology. Lu’s aberration terms are derived from a precise wave-front treatment, whereas the terms of the power series expansion of the light path function do not yield an accurate sum of the aberrations. Moreover, Lu’s aberration terms can be individually optimized. This is not possible with the analytical spot diagram formulae.

Material interactions with the Low Earth Orbital (LEO) environment: Accurate reaction rate measurements

Science.gov (United States)

Visentine, James T.; Leger, Lubert J.

1987-01-01

To resolve uncertainties in estimated LEO atomic oxygen fluence and provide reaction product composition data for comparison to data obtained in ground-based simulation laboratories, a flight experiment has been proposed for the space shuttle which utilizes an ion-neutral mass spectrometer to obtain in-situ ambient density measurements and identify reaction products from modeled polymers exposed to the atomic oxygen environment. An overview of this experiment is presented and the methodology of calibrating the flight mass spectrometer in a neutral beam facility prior to its use on the space shuttle is established. The experiment, designated EOIM-3 (Evaluation of Oxygen Interactions with Materials, third series), will provide a reliable materials interaction data base for future spacecraft design and will furnish insight into the basic chemical mechanisms leading to atomic oxygen interactions with surfaces.

How flatbed scanners upset accurate film dosimetry

Science.gov (United States)

van Battum, L. J.; Huizenga, H.; Verdaasdonk, R. M.; Heukelom, S.

2016-01-01

Film is an excellent dosimeter for verification of dose distributions due to its high spatial resolution. Irradiated film can be digitized with low-cost, transmission, flatbed scanners. However, a disadvantage is their lateral scan effect (LSE): a scanner readout change over its lateral scan axis. Although anisotropic light scattering was presented as the origin of the LSE, this paper presents an alternative cause. Hereto, LSE for two flatbed scanners (Epson 1680 Expression Pro and Epson 10000XL), and Gafchromic film (EBT, EBT2, EBT3) was investigated, focused on three effects: cross talk, optical path length and polarization. Cross talk was examined using triangular sheets of various optical densities. The optical path length effect was studied using absorptive and reflective neutral density filters with well-defined optical characteristics (OD range 0.2-2.0). Linear polarizer sheets were used to investigate light polarization on the CCD signal in absence and presence of (un)irradiated Gafchromic film. Film dose values ranged between 0.2 to 9 Gy, i.e. an optical density range between 0.25 to 1.1. Measurements were performed in the scanner’s transmission mode, with red-green-blue channels. LSE was found to depend on scanner construction and film type. Its magnitude depends on dose: for 9 Gy increasing up to 14% at maximum lateral position. Cross talk was only significant in high contrast regions, up to 2% for very small fields. The optical path length effect introduced by film on the scanner causes 3% for pixels in the extreme lateral position. Light polarization due to film and the scanner’s optical mirror system is the main contributor, different in magnitude for the red, green and blue channel. We concluded that any Gafchromic EBT type film scanned with a flatbed scanner will face these optical effects. Accurate dosimetry requires correction of LSE, therefore, determination of the LSE per color channel and dose delivered to the film.

How flatbed scanners upset accurate film dosimetry

International Nuclear Information System (INIS)

Van Battum, L J; Verdaasdonk, R M; Heukelom, S; Huizenga, H

2016-01-01

Film is an excellent dosimeter for verification of dose distributions due to its high spatial resolution. Irradiated film can be digitized with low-cost, transmission, flatbed scanners. However, a disadvantage is their lateral scan effect (LSE): a scanner readout change over its lateral scan axis. Although anisotropic light scattering was presented as the origin of the LSE, this paper presents an alternative cause. Hereto, LSE for two flatbed scanners (Epson 1680 Expression Pro and Epson 10000XL), and Gafchromic film (EBT, EBT2, EBT3) was investigated, focused on three effects: cross talk, optical path length and polarization. Cross talk was examined using triangular sheets of various optical densities. The optical path length effect was studied using absorptive and reflective neutral density filters with well-defined optical characteristics (OD range 0.2–2.0). Linear polarizer sheets were used to investigate light polarization on the CCD signal in absence and presence of (un)irradiated Gafchromic film. Film dose values ranged between 0.2 to 9 Gy, i.e. an optical density range between 0.25 to 1.1. Measurements were performed in the scanner’s transmission mode, with red–green–blue channels. LSE was found to depend on scanner construction and film type. Its magnitude depends on dose: for 9 Gy increasing up to 14% at maximum lateral position. Cross talk was only significant in high contrast regions, up to 2% for very small fields. The optical path length effect introduced by film on the scanner causes 3% for pixels in the extreme lateral position. Light polarization due to film and the scanner’s optical mirror system is the main contributor, different in magnitude for the red, green and blue channel. We concluded that any Gafchromic EBT type film scanned with a flatbed scanner will face these optical effects. Accurate dosimetry requires correction of LSE, therefore, determination of the LSE per color channel and dose delivered to the film. (paper)

Fatty acid synthesis by spinach chloroplasts, 2. The path from PGA to fatty acids

Energy Technology Data Exchange (ETDEWEB)

Yamada, Mitsuhiro; Nakamura, Yasunori [Tokyo Univ. (Japan). Coll. of General Education

1975-02-01

By incorporation of /sup 3/H/sub 2/O into the fatty acid chain in the presence of unlabelled precursor, we showed that fatty acids are synthesized from PGA, PEP and pyruvate by intact spinach chloroplasts in the light. /sup 13/C-tracer experiments confirmed that 1-C of pyruvate is decarboxylated and 2-C is incorporated into fatty acids by the chloroplasts. The patterns of fatty acids synthesized from PGA and pyruvate were the same as that from acetate. The highest rate of fatty acid synthesis was reached at the physiological concentration of PGA (3 mM) and pyruvate (1 mM). These results indicate the operation of the following path in the chloroplasts in light: PGA..-->..PEP..-->..pyruvate..-->..acetylCoA..-->..fatty acids. Since citrate and OAA were much less active and malate and glyoxylate were inert as precursors for fatty acid synthesis, PEP or pyruvate carboxylation, citrate lyase reaction and malate synthetase reaction are not involved in the formation of acetylCoA and fatty acids. Since pyruvate was much more effective as a substrate for fatty acid synthesis than lactate, acetaldehyde or acetate, direct decarboxylation path is considered to be the primary path from pyruvate to acetylCoA. The insignificant effect of chloroplast-washing on fatty acid synthesis from PGA and pyruvate indicates that the glycolytic path from PGA to pyruvate is associated with the chloroplasts. Since pyruvate was more effectively incorporated into fatty acids than acetylCoA, it is unlikely that pyruvate decarboxylation to acetylCoA is due to mitochondria contaminating the chloroplast preparation. On the basis of measurements of /sup 3/H/sub 2/O incorporation in the light and dark, the activity of fatty acid synthesis in spincah leaves appears to be shared by the activities in chloroplasts (87%) and other organelles (13%).

Iterated Leavitt Path Algebras

International Nuclear Information System (INIS)

Hazrat, R.

2009-11-01

Leavitt path algebras associate to directed graphs a Z-graded algebra and in their simplest form recover the Leavitt algebras L(1,k). In this note, we introduce iterated Leavitt path algebras associated to directed weighted graphs which have natural ± Z grading and in their simplest form recover the Leavitt algebras L(n,k). We also characterize Leavitt path algebras which are strongly graded. (author)

Path Dependence

DEFF Research Database (Denmark)

Madsen, Mogens Ove

Begrebet Path Dependence blev oprindelig udviklet inden for New Institutionel Economics af bl.a. David, Arthur og North. Begrebet har spredt sig vidt i samfundsvidenskaberne og undergået en udvikling. Dette paper propagerer for at der er sket så en så omfattende udvikling af begrebet, at man nu kan...... tale om 1. og 2. generation af Path Dependence begrebet. Den nyeste udvikling af begrebet har relevans for metodologi-diskusionerne i relation til Keynes...

Radial polar histogram: obstacle avoidance and path planning for robotic cognition and motion control

Science.gov (United States)

Wang, Po-Jen; Keyawa, Nicholas R.; Euler, Craig

2012-01-01

In order to achieve highly accurate motion control and path planning for a mobile robot, an obstacle avoidance algorithm that provided a desired instantaneous turning radius and velocity was generated. This type of obstacle avoidance algorithm, which has been implemented in California State University Northridge's Intelligent Ground Vehicle (IGV), is known as Radial Polar Histogram (RPH). The RPH algorithm utilizes raw data in the form of a polar histogram that is read from a Laser Range Finder (LRF) and a camera. A desired open block is determined from the raw data utilizing a navigational heading and an elliptical approximation. The left and right most radii are determined from the calculated edges of the open block and provide the range of possible radial paths the IGV can travel through. In addition, the calculated obstacle edge positions allow the IGV to recognize complex obstacle arrangements and to slow down accordingly. A radial path optimization function calculates the best radial path between the left and right most radii and is sent to motion control for speed determination. Overall, the RPH algorithm allows the IGV to autonomously travel at average speeds of 3mph while avoiding all obstacles, with a processing time of approximately 10ms.

Determining the Edges of the Path of Totality on August 21, 2017

Science.gov (United States)

Dunham, David W.; Maley, Paul D.; Kok, Jan; Bruenjes, Fred

2018-01-01

The International Occultation Timing Association (IOTA) attempted a citizen-science project to determine the locations of the edges of the path of totality, similar to what was done visually in New York City during the 1925 eclipse. With ubiquitous smart phones, we asked observers to record the eclipse, preferably with clip-on 8x telephoto lenses. The limits are not sharp since the solar intensity drops off gradually at the path edges. We hoped to determine how accurately the path edges could be determined, and the width of their “fuzziness”. But it was not possible to find any astronomers who weren’t also going to the center, who might otherwise help organize some path edge observations. In 1925, people were less concerned about the possibility of suffering eye damage from quick glimpses at the eclipse. In 2017, several were concerned about damage to their cell phones, although our tests showed this was not a problem for the two minutes desired. The only successes were at Minden, Nebraska where high school students set up 15 stations across the southern limit and recorded the eclipse with iPads, and near Wheatland, Wyoming, where Jan Kok set up 21 pre-pointed smart phones with 8x lenses that he was able to program, to record the eclipse during the critical two minutes. We found that the dynamic range of the smart phone recordings could not distinguish between the corona, and the Baily’s beads around the contacts, so useful times of the duration of “totality” could not be determined. A few IOTA observers recorded Baily’s beads telescopically at a few locations near the eclipse limits. An especially good color recording of Baily’s beads was made by Fred Bruenjes from only 1.3 km inside the southern limit. We hope that similar recordings with accurate time stamping can be obtained at a few locations near both limits of future eclipses. Even better might be recordings of the flash spectrum near both limits, to measure the transition from absorption

Exploring Reaction Mechanism on Generalized Force Modified Potential Energy Surfaces (G-FMPES) for Diels-Alder Reaction

Science.gov (United States)

Jha, Sanjiv; Brown, Katie; Subramanian, Gopinath

We apply a recent formulation for searching minimum energy reaction path (MERP) and saddle point to atomic systems subjected to an external force. We demonstrate the effect of a loading modality resembling hydrostatic pressure on the trans to cis conformational change of 1,3-butadiene, and the simplest Diels-Alder reaction between ethylene and 1,3-butadiene. The calculated MERP and saddle points on the generalized force modified potential energy surface (G-FMPES) are compared with the corresponding quantities on an unmodified potential energy surface. Our study is performed using electronic structure calculations at the HF/6-31G** level as implemented in the AIMS-MOLPRO code. Our calculations suggest that the added compressive pressure lowers the energy of cis butadiene. The activation energy barrier for the concerted Diels-Alder reaction is found to decrease progressively with increasing compressive pressure.

Modeling heading and path perception from optic flow in the case of independently moving objects

Science.gov (United States)

Raudies, Florian; Neumann, Heiko

2013-01-01

Humans are usually accurate when estimating heading or path from optic flow, even in the presence of independently moving objects (IMOs) in an otherwise rigid scene. To invoke significant biases in perceived heading, IMOs have to be large and obscure the focus of expansion (FOE) in the image plane, which is the point of approach. For the estimation of path during curvilinear self-motion no significant biases were found in the presence of IMOs. What makes humans robust in their estimation of heading or path using optic flow? We derive analytical models of optic flow for linear and curvilinear self-motion using geometric scene models. Heading biases of a linear least squares method, which builds upon these analytical models, are large, larger than those reported for humans. This motivated us to study segmentation cues that are available from optic flow. We derive models of accretion/deletion, expansion/contraction, acceleration/deceleration, local spatial curvature, and local temporal curvature, to be used as cues to segment an IMO from the background. Integrating these segmentation cues into our method of estimating heading or path now explains human psychophysical data and extends, as well as unifies, previous investigations. Our analysis suggests that various cues available from optic flow help to segment IMOs and, thus, make humans' heading and path perception robust in the presence of such IMOs. PMID:23554589

Modeling Heading and Path Perception from Optic Flow in the Case of Independently Moving Objects

Directory of Open Access Journals (Sweden)

Florian eRaudies

2013-04-01

Full Text Available Humans are usually accurate when estimating heading or path from optic flow, even in the presence of independently moving objects (IMO in an otherwise rigid scene. To invoke significant biases in perceived heading, IMOs have to be large and obscure the focus of expansion (FOE in the image plane, which is the point of approach. For the estimation of path during curvilinear self-motion no significant biases were found in the presence of IMOs. What makes humans robust in their estimation of heading or path using optic flow? We derive analytical models of optic flow for linear and curvilinear self-motion using geometric scene models. Heading biases of a linear least squares method, which builds upon these analytical models, are large, larger than those reported for humans. This motivated us to study segmentation cues that are available from optic flow. We derive models of accretion / deletion, expansion / contraction, acceleration / deceleration, local spatial curvature, and local temporal curvature, to be used as cues to segment an IMO from the background. Integrating these segmentation cues into our method of estimating heading or path now explains human psychophysical data and extends, as well as unifies, previous investigations. Our analysis suggests that various cues available from optic flow help to segment IMOs and, thus, make humans’ heading and path perception robust in the presence of such IMOs.

The mapping approach in the path integral formalism applied to curve-crossing systems

International Nuclear Information System (INIS)

Novikov, Alexey; Kleinekathoefer, Ulrich; Schreiber, Michael

2004-01-01

The path integral formalism in a combined phase-space and coherent-state representation is applied to the problem of curve-crossing dynamics. The system of interest is described by two coupled one-dimensional harmonic potential energy surfaces interacting with a heat bath consisting of harmonic oscillators. The mapping approach is used to rewrite the Lagrangian function of the electronic part of the system. Using the Feynman-Vernon influence-functional method the bath is eliminated whereas the non-Gaussian part of the path integral is treated using the generating functional for the electronic trajectories. The dynamics of a Gaussian wave packet is analyzed along a one-dimensional reaction coordinate within a perturbative treatment for a small coordinate shift between the potential energy surfaces

Nonlinear radiation transport problems involving widely varying mean free paths

International Nuclear Information System (INIS)

Chapline, G. Jr.; Wood, L.

1976-01-01

In this report a method is given for modifying the Monte-Carlo approach so that one can accurately treat problems that involve both large and small mean free paths. This method purports to offer the advantages of the general Monte Carlo technique as far as relatively great accuracy of simulation of microscopic physical phenomena is concerned, and the advantage of a diffusion theory approach as far as decent time steps in thick problems are concerned; it does suffer from something of the statistical fluctuation problems of the Monte Carlo, although in analytically attenuated and modified form

Discussion of the Investigation Method on the Reaction Kinetics of Metallurgical Reaction Engineering

Science.gov (United States)

Du, Ruiling; Wu, Keng; Zhang, Jiazhi; Zhao, Yong

Reaction kinetics of metallurgical physical chemistry which was successfully applied in metallurgy (as ferrous metallurgy, non-ferrous metallurgy) became an important theoretical foundation for subject system of traditional metallurgy. Not only the research methods were very perfect, but also the independent structures and systems of it had been formed. One of the important tasks of metallurgical reaction engineering was the simulation of metallurgical process. And then, the mechanism of reaction process and the conversion time points of different control links should be obtained accurately. Therefore, the research methods and results of reaction kinetics in metallurgical physical chemistry were not very suitable for metallurgical reaction engineering. In order to provide the definite conditions of transmission, reaction kinetics parameters and the conversion time points of different control links for solving the transmission and reaction equations in metallurgical reaction engineering, a new method for researching kinetics mechanisms in metallurgical reaction engineering was proposed, which was named stepwise attempt method. Then the comparison of results between the two methods and the further development of stepwise attempt method were discussed in this paper. As a new research method for reaction kinetics in metallurgical reaction engineering, stepwise attempt method could not only satisfy the development of metallurgical reaction engineering, but also provide necessary guarantees for establishing its independent subject system.

Re-evaluation of P-T paths across the Himalayan Main Central Thrust

Science.gov (United States)

Catlos, E. J.; Harrison, M.; Kelly, E. D.; Ashley, K.; Lovera, O. M.; Etzel, T.; Lizzadro-McPherson, D. J.

2016-12-01

The Main Central Thrust (MCT) is the dominant crustal thickening structure in the Himalayas, juxtaposing high-grade Greater Himalayan Crystalline rocks over the lower-grade Lesser Himalaya Formations. The fault is underlain by a 2 to 12-km-thick sequence of deformed rocks characterized by an apparent inverted metamorphic gradient, termed the MCT shear zone. Garnet-bearing rocks sampled from across the MCT along the Marysandi River in central Nepal contain monazite that decrease in age from Early Miocene (ca. 20 Ma) in the hanging wall to Late Miocene-Pliocene (ca. 7 Ma and 3 Ma) towards structurally lower levels in the shear zone. We obtained high-resolution garnet-zoning pressure-temperature (P-T) paths from 11 of the same rocks used for monazite geochronology using a recently-developed semi-automated Gibbs-free-energy-minimization technique. Quartz-in-garnet Raman barometry refined the locations of the paths. Diffusional re-equilibration of garnet zoning in hanging wall samples prevented accurate path determinations from most Greater Himalayan Crystalline samples, but one that shows a bell-shaped Mn zoning profile shows a slight decrease in P (from 8.2 to 7.6kbar) with increase in T (from 590 to 640ºC). Three MCT shear zone samples were modeled: one yields a simple path increasing in both P and T (6 to 7kbar, 540 to 580ºC); the others yield N-shaped paths that occupy similar P-T space (4 to 5.5 kbar, 500 to 560ºC). Five lower lesser Himalaya garnet-bearing rocks were modeled. One yields a path increasing in both P-T (6 to 7 kbar, 525 to 550ºC) but others show either sharp compression/decompression or N-shape paths (within 4.5-6 kbar and 530-580ºC). The lowermost sample decreases in P (5.5 to 5 kbar) over increasing T (540 to 580°C). No progressive change is seen from one type of path to another within the Lesser Himalayan Formations to the MCT zone. The results using the modeling approach yield lower P-T conditions compared to the Gibbs method and lower

Accurate location estimation of moving object In Wireless Sensor network

Directory of Open Access Journals (Sweden)

Vinay Bhaskar Semwal

2011-12-01

Full Text Available One of the central issues in wirless sensor networks is track the location, of moving object which have overhead of saving data, an accurate estimation of the target location of object with energy constraint .We do not have any mechanism which control and maintain data .The wireless communication bandwidth is also very limited. Some field which is using this technique are flood and typhoon detection, forest fire detection, temperature and humidity and ones we have these information use these information back to a central air conditioning and ventilation.In this research paper, we propose protocol based on the prediction and adaptive based algorithm which is using less sensor node reduced by an accurate estimation of the target location. We had shown that our tracking method performs well in terms of energy saving regardless of mobility pattern of the mobile target. We extends the life time of network with less sensor node. Once a new object is detected, a mobile agent will be initiated to track the roaming path of the object.

Shortest Paths and Vehicle Routing

DEFF Research Database (Denmark)

Petersen, Bjørn

This thesis presents how to parallelize a shortest path labeling algorithm. It is shown how to handle Chvátal-Gomory rank-1 cuts in a column generation context. A Branch-and-Cut algorithm is given for the Elementary Shortest Paths Problem with Capacity Constraint. A reformulation of the Vehicle...... Routing Problem based on partial paths is presented. Finally, a practical application of finding shortest paths in the telecommunication industry is shown....

Accurate performance analysis of opportunistic decode-and-forward relaying

KAUST Repository

Tourki, Kamel

2011-07-01

In this paper, we investigate an opportunistic relaying scheme where the selected relay assists the source-destination (direct) communication. In our study, we consider a regenerative opportunistic relaying scheme in which the direct path may be considered unusable, and the destination may use a selection combining technique. We first derive the exact statistics of each hop, in terms of probability density function (PDF). Then, the PDFs are used to determine accurate closed form expressions for end-to-end outage probability for a transmission rate R. Furthermore, we evaluate the asymptotical performance analysis and the diversity order is deduced. Finally, we validate our analysis by showing that performance simulation results coincide with our analytical results over different network architectures. © 2011 IEEE.

Path planning in changeable environments

NARCIS (Netherlands)

Nieuwenhuisen, D.

2007-01-01

This thesis addresses path planning in changeable environments. In contrast to traditional path planning that deals with static environments, in changeable environments objects are allowed to change their configurations over time. In many cases, path planning algorithms must facilitate quick

Feynman-Kac equations for reaction and diffusion processes

Science.gov (United States)

Hou, Ru; Deng, Weihua

2018-04-01

This paper provides a theoretical framework for deriving the forward and backward Feynman-Kac equations for the distribution of functionals of the path of a particle undergoing both diffusion and reaction processes. Once given the diffusion type and reaction rate, a specific forward or backward Feynman-Kac equation can be obtained. The results in this paper include those for normal/anomalous diffusions and reactions with linear/nonlinear rates. Using the derived equations, we apply our findings to compute some physical (experimentally measurable) statistics, including the occupation time in half-space, the first passage time, and the occupation time in half-interval with an absorbing or reflecting boundary, for the physical system with anomalous diffusion and spontaneous evanescence.

Hydro-geochemical paths of multi-layer groundwater system in coal mining regions - Using multivariate statistics and geochemical modeling approaches.

Science.gov (United States)

Liu, Pu; Hoth, Nils; Drebenstedt, Carsten; Sun, Yajun; Xu, Zhimin

2017-12-01

Groundwater is an important drinking water resource that requires protection in North China. Coal mining industry in the area may influence the water quality evolution. To provide primary characterization of the hydrogeochemical processes and paths that control the water quality evolution, a complex multi-layer groundwater system in a coal mining area is investigated. Multivariate statistical methods involving hierarchical cluster analysis (HCA) and principal component analysis (PCA) are applied, 6 zones and 3 new principal components are classified as major reaction zones and reaction factors. By integrating HCA and PCA with hydrogeochemical correlations analysis, potential phases, reactions and connections between various zones are presented. Carbonates minerals, gypsum, clay minerals as well as atmosphere gases - CO 2 , H 2 O and NH 3 are recognized as major reactants. Mixtures, evaporation, dissolution/precipitation of minerals and cation exchange are potential reactions. Inverse modeling is finally used, and it verifies the detailed processes and diverse paths. Consequently, 4 major paths are found controlling the variations of groundwater chemical properties. Shallow and deep groundwater is connected primarily by the flow of deep groundwater up through fractures and faults into the shallow aquifers. Mining does not impact the underlying aquifers that represent the most critical groundwater resource. But controls should be taken to block the mixing processes from highly polluted mine water. The paper highlights the complex hydrogeochemical evolution of a multi-layer groundwater system under mining impact, which could be applied to further groundwater quality management in the study area, as well as most of the other coalfields in North China. Copyright © 2017 Elsevier B.V. All rights reserved.

Constrained-path quantum Monte Carlo approach for non-yrast states within the shell model

Energy Technology Data Exchange (ETDEWEB)

Bonnard, J. [INFN, Sezione di Padova, Padova (Italy); LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France); Juillet, O. [LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, Caen (France)

2016-04-15

The present paper intends to present an extension of the constrained-path quantum Monte Carlo approach allowing to reconstruct non-yrast states in order to reach the complete spectroscopy of nuclei within the interacting shell model. As in the yrast case studied in a previous work, the formalism involves a variational symmetry-restored wave function assuming two central roles. First, it guides the underlying Brownian motion to improve the efficiency of the sampling. Second, it constrains the stochastic paths according to the phaseless approximation to control sign or phase problems that usually plague fermionic QMC simulations. Proof-of-principle results in the sd valence space are reported. They prove the ability of the scheme to offer remarkably accurate binding energies for both even- and odd-mass nuclei irrespective of the considered interaction. (orig.)

DiversePathsJ: diverse shortest paths for bioimage analysis.

Science.gov (United States)

Uhlmann, Virginie; Haubold, Carsten; Hamprecht, Fred A; Unser, Michael

2018-02-01

We introduce a formulation for the general task of finding diverse shortest paths between two end-points. Our approach is not linked to a specific biological problem and can be applied to a large variety of images thanks to its generic implementation as a user-friendly ImageJ/Fiji plugin. It relies on the introduction of additional layers in a Viterbi path graph, which requires slight modifications to the standard Viterbi algorithm rules. This layered graph construction allows for the specification of various constraints imposing diversity between solutions. The software allows obtaining a collection of diverse shortest paths under some user-defined constraints through a convenient and user-friendly interface. It can be used alone or be integrated into larger image analysis pipelines. http://bigwww.epfl.ch/algorithms/diversepathsj. michael.unser@epfl.ch or fred.hamprecht@iwr.uni-heidelberg.de. Supplementary data are available at Bioinformatics online. © The Author(s) 2017. Published by Oxford University Press.

Path integrals on curved manifolds

International Nuclear Information System (INIS)

Grosche, C.; Steiner, F.

1987-01-01

A general framework for treating path integrals on curved manifolds is presented. We also show how to perform general coordinate and space-time transformations in path integrals. The main result is that one has to subtract a quantum correction ΔV ∝ ℎ 2 from the classical Lagrangian L, i.e. the correct effective Lagrangian to be used in the path integral is L eff = L-ΔV. A general prescription for calculating the quantum correction ΔV is given. It is based on a canonical approach using Weyl-ordering and the Hamiltonian path integral defined by the midpoint prescription. The general framework is illustrated by several examples: The d-dimensional rotator, i.e. the motion on the sphere S d-1 , the path integral in d-dimensional polar coordinates, the exact treatment of the hydrogen atom in R 2 and R 3 by performing a Kustaanheimo-Stiefel transformation, the Langer transformation and the path integral for the Morse potential. (orig.)

New model of chlorine-wall reaction for simulating chlorine concentration in drinking water distribution systems.

Science.gov (United States)

Fisher, Ian; Kastl, George; Sathasivan, Arumugam

2017-11-15

Accurate modelling of chlorine concentrations throughout a drinking water system needs sound mathematical descriptions of decay mechanisms in bulk water and at pipe walls. Wall-reaction rates along pipelines in three different systems were calculated from differences between field chlorine profiles and accurately modelled bulk decay. Lined pipes with sufficiently large diameters (>500 mm) and higher chlorine concentrations (>0.5 mg/L) had negligible wall-decay rates, compared with bulk-decay rates. Further downstream, wall-reaction rate consistently increased (peaking around 0.15 mg/dm 2 /h) as chlorine concentration decreased, until mass-transport to the wall was controlling wall reaction. These results contradict wall-reaction models, including those incorporated in the EPANET software, which assume wall decay is of either zero-order (constant decay rate) or first-order (wall-decay rate reduces with chlorine concentration). Instead, results are consistent with facilitation of the wall reaction by biofilm activity, rather than surficial chemical reactions. A new model of wall reaction combines the effect of biofilm activity moderated by chlorine concentration and mass-transport limitation. This wall reaction model, with an accurate bulk chlorine decay model, is essential for sufficiently accurate prediction of chlorine residuals towards the end of distribution systems and therefore control of microbial contamination. Implementing this model in EPANET-MSX (or similar) software enables the accurate chlorine modelling required for improving disinfection strategies in drinking water networks. New insight into the effect of chlorine on biofilm can also assist in controlling biofilm to maintain chlorine residuals. Copyright © 2017 Elsevier Ltd. All rights reserved.

Aligning Metabolic Pathways Exploiting Binary Relation of Reactions.

Directory of Open Access Journals (Sweden)

Yiran Huang

Full Text Available Metabolic pathway alignment has been widely used to find one-to-one and/or one-to-many reaction mappings to identify the alternative pathways that have similar functions through different sets of reactions, which has important applications in reconstructing phylogeny and understanding metabolic functions. The existing alignment methods exhaustively search reaction sets, which may become infeasible for large pathways. To address this problem, we present an effective alignment method for accurately extracting reaction mappings between two metabolic pathways. We show that connected relation between reactions can be formalized as binary relation of reactions in metabolic pathways, and the multiplications of zero-one matrices for binary relations of reactions can be accomplished in finite steps. By utilizing the multiplications of zero-one matrices for binary relation of reactions, we efficiently obtain reaction sets in a small number of steps without exhaustive search, and accurately uncover biologically relevant reaction mappings. Furthermore, we introduce a measure of topological similarity of nodes (reactions by comparing the structural similarity of the k-neighborhood subgraphs of the nodes in aligning metabolic pathways. We employ this similarity metric to improve the accuracy of the alignments. The experimental results on the KEGG database show that when compared with other state-of-the-art methods, in most cases, our method obtains better performance in the node correctness and edge correctness, and the number of the edges of the largest common connected subgraph for one-to-one reaction mappings, and the number of correct one-to-many reaction mappings. Our method is scalable in finding more reaction mappings with better biological relevance in large metabolic pathways.

Characterising Complex Enzyme Reaction Data.

Directory of Open Access Journals (Sweden)

Handan Melike Dönertaş

Full Text Available The relationship between enzyme-catalysed reactions and the Enzyme Commission (EC number, the widely accepted classification scheme used to characterise enzyme activity, is complex and with the rapid increase in our knowledge of the reactions catalysed by enzymes needs revisiting. We present a manual and computational analysis to investigate this complexity and found that almost one-third of all known EC numbers are linked to more than one reaction in the secondary reaction databases (e.g., KEGG. Although this complexity is often resolved by defining generic, alternative and partial reactions, we have also found individual EC numbers with more than one reaction catalysing different types of bond changes. This analysis adds a new dimension to our understanding of enzyme function and might be useful for the accurate annotation of the function of enzymes and to study the changes in enzyme function during evolution.

Welding Robot Collision-Free Path Optimization

Directory of Open Access Journals (Sweden)

Xuewu Wang

2017-02-01

Full Text Available Reasonable welding path has a significant impact on welding efficiency, and a collision-free path should be considered first in the process of welding robot path planning. The shortest path length is considered as an optimization objective, and obstacle avoidance is considered as the constraint condition in this paper. First, a grid method is used as a modeling method after the optimization objective is analyzed. For local collision-free path planning, an ant colony algorithm is selected as the search strategy. Then, to overcome the shortcomings of the ant colony algorithm, a secondary optimization is presented to improve the optimization performance. Finally, the particle swarm optimization algorithm is used to realize global path planning. Simulation results show that the desired welding path can be obtained based on the optimization strategy.

Wang-Landau Reaction Ensemble Method: Simulation of Weak Polyelectrolytes and General Acid-Base Reactions.

Science.gov (United States)

Landsgesell, Jonas; Holm, Christian; Smiatek, Jens

2017-02-14

We present a novel method for the study of weak polyelectrolytes and general acid-base reactions in molecular dynamics and Monte Carlo simulations. The approach combines the advantages of the reaction ensemble and the Wang-Landau sampling method. Deprotonation and protonation reactions are simulated explicitly with the help of the reaction ensemble method, while the accurate sampling of the corresponding phase space is achieved by the Wang-Landau approach. The combination of both techniques provides a sufficient statistical accuracy such that meaningful estimates for the density of states and the partition sum can be obtained. With regard to these estimates, several thermodynamic observables like the heat capacity or reaction free energies can be calculated. We demonstrate that the computation times for the calculation of titration curves with a high statistical accuracy can be significantly decreased when compared to the original reaction ensemble method. The applicability of our approach is validated by the study of weak polyelectrolytes and their thermodynamic properties.

Synthesis of Joint Volumes, Visualization of Paths, and Revision of Viewing Sequences in a Multi-dimensional Seismic Data Viewer

Science.gov (United States)

Chen, D. M.; Clapp, R. G.; Biondi, B.

2006-12-01

Ricksep is a freely-available interactive viewer for multi-dimensional data sets. The viewer is very useful for simultaneous display of multiple data sets from different viewing angles, animation of movement along a path through the data space, and selection of local regions for data processing and information extraction. Several new viewing features are added to enhance the program's functionality in the following three aspects. First, two new data synthesis algorithms are created to adaptively combine information from a data set with mostly high-frequency content, such as seismic data, and another data set with mainly low-frequency content, such as velocity data. Using the algorithms, these two data sets can be synthesized into a single data set which resembles the high-frequency data set on a local scale and at the same time resembles the low- frequency data set on a larger scale. As a result, the originally separated high and low-frequency details can now be more accurately and conveniently studied together. Second, a projection algorithm is developed to display paths through the data space. Paths are geophysically important because they represent wells into the ground. Two difficulties often associated with tracking paths are that they normally cannot be seen clearly inside multi-dimensional spaces and depth information is lost along the direction of projection when ordinary projection techniques are used. The new algorithm projects samples along the path in three orthogonal directions and effectively restores important depth information by using variable projection parameters which are functions of the distance away from the path. Multiple paths in the data space can be generated using different character symbols as positional markers, and users can easily create, modify, and view paths in real time. Third, a viewing history list is implemented which enables Ricksep's users to create, edit and save a recipe for the sequence of viewing states. Then, the recipe

Research on atmospheric CO2 remote sensing with open-path tunable diode laser absorption spectroscopy and comparison methods

Science.gov (United States)

Xin, Fengxin; Guo, Jinjia; Sun, Jiayun; Li, Jie; Zhao, Chaofang; Liu, Zhishen

2017-06-01

An open-path atmospheric CO2 measurement system was built based on tunable diode laser absorption spectroscopy (TDLAS). The CO2 absorption line near 2 μm was selected, measuring the atmospheric CO2 with direct absorption spectroscopy and carrying on the comparative experiment with multipoint measuring instruments of the open-path. The detection limit of the TDLAS system is 1.94×10-6. The calibration experiment of three AZ-7752 handheld CO2 measuring instruments was carried out with the Los Gatos Research gas analyzer. The consistency of the results was good, and the handheld instrument could be used in the TDLAS system after numerical calibration. With the contrast of three AZ-7752 and their averages, the correlation coefficients are 0.8828, 0.9004, 0.9079, and 0.9393 respectively, which shows that the open-path TDLAS has the best correlation with the average of three AZ-7752 and measures the concentration of atmospheric CO2 accurately. Multipoint measurement provides a convenient comparative method for open-path TDLAS.

Modelling the reactive-path between pyrite and radioactive nuclides

International Nuclear Information System (INIS)

Kang Mingliang; Wu Shijun; Dou Shunmei; Chen Fanrong; Yang Yongqiang

2008-01-01

The mobility of redox sensitive nuclides is largely dependent on their valence state. The radionuclides that make the dominant contributions to final dose calculations are redox sensitive. Almost all the radionuclides (except 129 I) have higher mobility at high valence state, and correspond to immobilization at low valence state due to the much lower solubility. Pyrite is an ubiquitous and stable mineral in geological environment, and would be used as a low-cost long time reductant for the immobilization of radionuclides. However, pyrite oxidation is supposed to generate acid, which will enhance the mobility of nuclides. In this paper, the reaction path of the reactions between radionuclides (U, Se and Tc) and pyrite in the groundwater from Wuyi well in Beishan area of China has been simulated using geochemical modeling software. According to the results, pyrite can reduce high valence nuclides to a dinky-level effectively, with the pH slightly increasing under anaerobic condition that is common in deep nuclear waste repositories. (authors)

Hamiltonian path integrals

International Nuclear Information System (INIS)

Prokhorov, L.V.

1982-01-01

The properties of path integrals associated with the allowance for nonstandard terms reflecting the operator nature of the canonical variables are considered. Rules for treating such terms (''equivalence rules'') are formulated. Problems with a boundary, the behavior of path integrals under canonical transformations, and the problem of quantization of dynamical systems with constraints are considered in the framework of the method

Spreading paths in partially observed social networks

Science.gov (United States)

Onnela, Jukka-Pekka; Christakis, Nicholas A.

2012-03-01

Understanding how and how far information, behaviors, or pathogens spread in social networks is an important problem, having implications for both predicting the size of epidemics, as well as for planning effective interventions. There are, however, two main challenges for inferring spreading paths in real-world networks. One is the practical difficulty of observing a dynamic process on a network, and the other is the typical constraint of only partially observing a network. Using static, structurally realistic social networks as platforms for simulations, we juxtapose three distinct paths: (1) the stochastic path taken by a simulated spreading process from source to target; (2) the topologically shortest path in the fully observed network, and hence the single most likely stochastic path, between the two nodes; and (3) the topologically shortest path in a partially observed network. In a sampled network, how closely does the partially observed shortest path (3) emulate the unobserved spreading path (1)? Although partial observation inflates the length of the shortest path, the stochastic nature of the spreading process also frequently derails the dynamic path from the shortest path. We find that the partially observed shortest path does not necessarily give an inflated estimate of the length of the process path; in fact, partial observation may, counterintuitively, make the path seem shorter than it actually is.

Spreading paths in partially observed social networks.

Science.gov (United States)

Onnela, Jukka-Pekka; Christakis, Nicholas A

2012-03-01

Understanding how and how far information, behaviors, or pathogens spread in social networks is an important problem, having implications for both predicting the size of epidemics, as well as for planning effective interventions. There are, however, two main challenges for inferring spreading paths in real-world networks. One is the practical difficulty of observing a dynamic process on a network, and the other is the typical constraint of only partially observing a network. Using static, structurally realistic social networks as platforms for simulations, we juxtapose three distinct paths: (1) the stochastic path taken by a simulated spreading process from source to target; (2) the topologically shortest path in the fully observed network, and hence the single most likely stochastic path, between the two nodes; and (3) the topologically shortest path in a partially observed network. In a sampled network, how closely does the partially observed shortest path (3) emulate the unobserved spreading path (1)? Although partial observation inflates the length of the shortest path, the stochastic nature of the spreading process also frequently derails the dynamic path from the shortest path. We find that the partially observed shortest path does not necessarily give an inflated estimate of the length of the process path; in fact, partial observation may, counterintuitively, make the path seem shorter than it actually is.

Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

Energy Technology Data Exchange (ETDEWEB)

Gray, S.K. [Argonne National Laboratory, IL (United States)

1993-12-01

A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

Symbolic PathFinder v7

DEFF Research Database (Denmark)

Luckow, Kasper Søe; Păsăreanu, Corina

2014-01-01

We describe Symbolic PathFinder v7 in terms of its updated design addressing the changes of Java PathFinder v7 and of its new optimization when computing path conditions. Furthermore, we describe the Symbolic Execution Tree Extension; a newly added feature that allows for outputting the symbolic...... execution tree that characterizes the execution paths covered during symbolic execution. The new extension can be tailored to the needs of subsequent analyses/processing facilities, and we demonstrate this by presenting SPF-Visualizer, which is a tool for customizable visualization of the symbolic execution...

Actively learning human gaze shifting paths for semantics-aware photo cropping.

Science.gov (United States)

Zhang, Luming; Gao, Yue; Ji, Rongrong; Xia, Yingjie; Dai, Qionghai; Li, Xuelong

2014-05-01

Photo cropping is a widely used tool in printing industry, photography, and cinematography. Conventional cropping models suffer from the following three challenges. First, the deemphasized role of semantic contents that are many times more important than low-level features in photo aesthetics. Second, the absence of a sequential ordering in the existing models. In contrast, humans look at semantically important regions sequentially when viewing a photo. Third, the difficulty of leveraging inputs from multiple users. Experience from multiple users is particularly critical in cropping as photo assessment is quite a subjective task. To address these challenges, this paper proposes semantics-aware photo cropping, which crops a photo by simulating the process of humans sequentially perceiving semantically important regions of a photo. We first project the local features (graphlets in this paper) onto the semantic space, which is constructed based on the category information of the training photos. An efficient learning algorithm is then derived to sequentially select semantically representative graphlets of a photo, and the selecting process can be interpreted by a path, which simulates humans actively perceiving semantics in a photo. Furthermore, we learn a prior distribution of such active graphlet paths from training photos that are marked as aesthetically pleasing by multiple users. The learned priors enforce the corresponding active graphlet path of a test photo to be maximally similar to those from the training photos. Experimental results show that: 1) the active graphlet path accurately predicts human gaze shifting, and thus is more indicative for photo aesthetics than conventional saliency maps and 2) the cropped photos produced by our approach outperform its competitors in both qualitative and quantitative comparisons.

Synergetic mechanism of methanol–steam reforming reaction in a catalytic reactor with electric discharges

International Nuclear Information System (INIS)

Kim, Taegyu; Jo, Sungkwon; Song, Young-Hoon; Lee, Dae Hoon

2014-01-01

Highlights: • Methanol–steam reforming was performed on Cu catalysts under an electric discharge. • Discharge had a synergetic effect on the catalytic reaction for methanol conversion. • Discharge lowered the temperature for catalyst activation or light off. • Discharge controlled the yield and selectivity of species in a reforming process. • Adsorption triggered by a discharge was a possible mechanism for a synergetic effect. - Abstract: Methanol–steam reforming was performed on Cu/ZnO/Al 2 O 3 catalysts under an electric discharge. The discharge occurred between the electrodes where the catalysts were packed. The electric discharge was characterized by the discharge voltage and electric power to generate the discharge. The existence of a discharge had a synergetic effect on the catalytic reaction for methanol conversion. The electric discharge provided modified reaction paths resulting in a lower temperature for catalyst activation or light off. The discharge partially controlled the yield and selectivity of species in a reforming process. The aspect of control was examined in view of the reaction kinetics. The possible mechanisms for the synergetic effect between the catalytic reaction and electric discharge on methanol–steam reforming were addressed. A discrete reaction path, particularly adsorption triggered by an electric discharge, was suggested to be the most likely mechanism for the synergetic effect. These results are expected to provide a guide for understanding the plasma–catalyst hybrid reaction

MEASURING PATH DEPENDENCY

Directory of Open Access Journals (Sweden)

Peter Juhasz

2017-03-01

Full Text Available While risk management gained popularity during the last decades even some of the basic risk types are still far out of focus. One of these is path dependency that refers to the uncertainty of how we reach a certain level of total performance over time. While decision makers are careful in accessing how their position will look like the end of certain periods, little attention is given how they will get there through the period. The uncertainty of how a process will develop across a shorter period of time is often “eliminated” by simply choosing a longer planning time interval, what makes path dependency is one of the most often overlooked business risk types. After reviewing the origin of the problem we propose and compare seven risk measures to access path. Traditional risk measures like standard deviation of sub period cash flows fail to capture this risk type. We conclude that in most cases considering the distribution of the expected cash flow effect caused by the path dependency may offer the best method, but we may need to use several measures at the same time to include all the optimisation limits of the given firm

The Development, Implementation and Application of Accurate Quantum Chemical Methods for Molecular Structure, Spectra and Reaction Paths

Science.gov (United States)

2016-02-02

Bartlett, Nigel G. J. Richards, Robert W. Molt, Alison M. Lecher. Facile Csp2 Csp2 bond cleavage in oxalic acid-derived radicals: Implications for...Transfer The ACES III program system being developed un this grant is in wide use at the DOD HPCC. Active users at ARL include de Carlos Taylor , Betsy Rice

Path integration in conical space

International Nuclear Information System (INIS)

Inomata, Akira; Junker, Georg

2012-01-01

Quantum mechanics in conical space is studied by the path integral method. It is shown that the curvature effect gives rise to an effective potential in the radial path integral. It is further shown that the radial path integral in conical space can be reduced to a form identical with that in flat space when the discrete angular momentum of each partial wave is replaced by a specific non-integral angular momentum. The effective potential is found proportional to the squared mean curvature of the conical surface embedded in Euclidean space. The path integral calculation is compatible with the Schrödinger equation modified with the Gaussian and the mean curvature. -- Highlights: ► We study quantum mechanics on a cone by the path integral approach. ► The path integral depends only on the metric and the curvature effect is built in. ► The approach is consistent with the Schrödinger equation modified by an effective potential. ► The effective potential is found to be of the “Jensen–Koppe” and “da Costa” type.

Perceived Insider Status and Feedback Reactions: A Dual Path of Feedback Motivation Attribution

Directory of Open Access Journals (Sweden)

Weijiong Wu

2017-05-01

Full Text Available Many studies have evaluated how the characteristics of feedback receiver, feedback deliverer and feedback information influence psychological feedback reactions of the feedback receiver while largely neglecting that feedback intervention is a kind of social interaction process. To address this issue, this study proposes that employees’ perceived insider status (PIS, as a kind of employee-organization relationship, could also influence employees’ reactions to supervisory feedback. In particular, this study investigates the influence of PIS focusing on affective and cognitive feedback reactions, namely feedback satisfaction and feedback utility. Surveys were conducted in a machinery manufacturing company in the Guangdong province of China. Samples were collected from 192 employees. Data analysis demonstrated that PIS and feedback utility possessed a U-shaped relationship, whereas PIS and feedback satisfaction exhibited positively linear relationships. The analysis identified two kinds of mediating mechanisms related to feedback satisfaction and feedback utility. Internal feedback motivation attribution partially mediated the relationship between PIS and feedback satisfaction but failed to do the same with respect to the relationship between PIS and feedback utility. In contrast, external feedback motivation attribution partially mediated the relationship between PIS and feedback utility while failing to mediate the relationship between PIS and feedback satisfaction. Theoretical contributions and practical implications of the findings are discussed at the end of the paper.

Hierarchical path planning and control of a small fixed-wing UAV: Theory and experimental validation

Science.gov (United States)

Jung, Dongwon

2007-12-01

Recently there has been a tremendous growth of research emphasizing control of unmanned aerial vehicles (UAVs) either in isolation or in teams. As a matter of fact, UAVs increasingly find their way into military and law enforcement applications (e.g., reconnaissance, remote delivery of urgent equipment/material, resource assessment, environmental monitoring, battlefield monitoring, ordnance delivery, etc.). This trend will continue in the future, as UAVs are poised to replace the human-in-the-loop during dangerous missions. Civilian applications of UAVs are also envisioned such as crop dusting, geological surveying, search and rescue operations, etc. In this thesis we propose a new online multiresolution path planning algorithm for a small UAV with limited on-board computational resources. The proposed approach assumes that the UAV has detailed information of the environment and the obstacles only in its vicinity. Information about far-away obstacles is also available, albeit less accurately. The proposed algorithm uses the fast lifting wavelet transform (FLWT) to get a multiresolution cell decomposition of the environment, whose dimension is commensurate to the on-board computational resources. A topological graph representation of the multiresolution cell decomposition is constructed efficiently, directly from the approximation and detail wavelet coefficients. Dynamic path planning is sequentially executed for an optimal path using the A* algorithm over the resulting graph. The proposed path planning algorithm is implemented on-line on a small autopilot. Comparisons with the standard D*-lite algorithm are also presented. We also investigate the problem of generating a smooth, planar reference path from a discrete optimal path. Upon the optimal path being represented as a sequence of cells in square geometry, we derive a smooth B-spline path that is constrained inside a channel that is induced by the geometry of the cells. To this end, a constrained optimization

Common-path low-coherence interferometry fiber-optic sensor guided microincision

Science.gov (United States)

Zhang, Kang; Kang, Jin U.

2011-09-01

We propose and demonstrate a common-path low-coherence interferometry (CP-LCI) fiber-optic sensor guided precise microincision. The method tracks the target surface and compensates the tool-to-surface relative motion with better than +/-5 μm resolution using a precision micromotor connected to the tool tip. A single-fiber distance probe integrated microdissector was used to perform an accurate 100 μm incision into the surface of an Intralipid phantom. The CP-LCI guided incision quality in terms of depth was evaluated afterwards using three-dimensional Fourier-domain optical coherence tomography imaging, which showed significant improvement of incision accuracy compared to free-hand-only operations.

Two dimensional simplicial paths

International Nuclear Information System (INIS)

Piso, M.I.

1994-07-01

Paths on the R 3 real Euclidean manifold are defined as 2-dimensional simplicial strips which are orbits of the action of a discrete one-parameter group. It is proven that there exists at least one embedding of R 3 in the free Z-module generated by S 2 (x 0 ). The speed is defined as the simplicial derivative of the path. If mass is attached to the simplex, the free Lagrangian is proportional to the width of the path. In the continuum limit, the relativistic form of the Lagrangian is recovered. (author). 7 refs

Measurements of isocenter path characteristics of the gantry rotation axis with a smartphone application

International Nuclear Information System (INIS)

Schiefer, H.; Peters, S.; Plasswilm, L.; Ingulfsen, N.; Kluckert, J.

2015-01-01

Purpose: For stereotactic radiosurgery, the AAPM Report No. 54 [AAPM Task Group 42 (AAPM, 1995)] requires the overall stability of the isocenter (couch, gantry, and collimator) to be within a 1 mm radius. In reality, a rotating system has no rigid axis and thus no isocenter point which is fixed in space. As a consequence, the isocenter concept is reviewed here. It is the aim to develop a measurement method following the revised definitions. Methods: The mechanical isocenter is defined here by the point which rotates on the shortest path in the room coordinate system. The path is labeled as “isocenter path.” Its center of gravity is assumed to be the mechanical isocenter. Following this definition, an image-based and radiation-free measurement method was developed. Multiple marker pairs in a plane perpendicular to the assumed gantry rotation axis of a linear accelerator are imaged with a smartphone application from several rotation angles. Each marker pair represents an independent measuring system. The room coordinates of the isocenter path and the mechanical isocenter are calculated based on the marker coordinates. The presented measurement method is by this means strictly focused on the mechanical isocenter. Results: The measurement result is available virtually immediately following completion of measurement. When 12 independent measurement systems are evaluated, the standard deviations of the isocenter path points and mechanical isocenter coordinates are 0.02 and 0.002 mm, respectively. Conclusions: The measurement is highly accurate, time efficient, and simple to adapt. It is therefore suitable for regular checks of the mechanical isocenter characteristics of the gantry and collimator rotation axis. When the isocenter path is reproducible and its extent is in the range of the needed geometrical accuracy, it should be taken into account in the planning process. This is especially true for stereotactic treatments and radiosurgery

Measurements of isocenter path characteristics of the gantry rotation axis with a smartphone application

Energy Technology Data Exchange (ETDEWEB)

Schiefer, H., E-mail: johann.schiefer@kssg.ch; Peters, S.; Plasswilm, L. [Klinik für Radio-Onkologie, Kantonsspital St.Gallen, Rorschacherstrasse 107, St.Gallen CH-9007 (Switzerland); Ingulfsen, N.; Kluckert, J. [Kantonsschule am Burggraben St.Gallen, Burggraben 21, St.Gallen CH-9000 (Switzerland)

2015-03-15

Purpose: For stereotactic radiosurgery, the AAPM Report No. 54 [AAPM Task Group 42 (AAPM, 1995)] requires the overall stability of the isocenter (couch, gantry, and collimator) to be within a 1 mm radius. In reality, a rotating system has no rigid axis and thus no isocenter point which is fixed in space. As a consequence, the isocenter concept is reviewed here. It is the aim to develop a measurement method following the revised definitions. Methods: The mechanical isocenter is defined here by the point which rotates on the shortest path in the room coordinate system. The path is labeled as “isocenter path.” Its center of gravity is assumed to be the mechanical isocenter. Following this definition, an image-based and radiation-free measurement method was developed. Multiple marker pairs in a plane perpendicular to the assumed gantry rotation axis of a linear accelerator are imaged with a smartphone application from several rotation angles. Each marker pair represents an independent measuring system. The room coordinates of the isocenter path and the mechanical isocenter are calculated based on the marker coordinates. The presented measurement method is by this means strictly focused on the mechanical isocenter. Results: The measurement result is available virtually immediately following completion of measurement. When 12 independent measurement systems are evaluated, the standard deviations of the isocenter path points and mechanical isocenter coordinates are 0.02 and 0.002 mm, respectively. Conclusions: The measurement is highly accurate, time efficient, and simple to adapt. It is therefore suitable for regular checks of the mechanical isocenter characteristics of the gantry and collimator rotation axis. When the isocenter path is reproducible and its extent is in the range of the needed geometrical accuracy, it should be taken into account in the planning process. This is especially true for stereotactic treatments and radiosurgery.

Distorted wave method in reactions with composite particles

International Nuclear Information System (INIS)

Zelenskaya, N.S.; Teplov, I.B.

1980-01-01

The work deals with the distorbed wave method with a finite radius of interaction (DWBAFR) as applied to quantitative analysis of direct nuclear reactions with composite particles (including heavy ions) considering the reaction mechanisms other than the cluster stripping mechanism, in particular the exchange processes. The accurate equations of the distorbed-wave method in the three-body problem and the general formula dor calculating differential cross-sections of arbitrary binary reactions by DWBAFR are presented. Accurate and approximate methods allowing for finite interaction radius are discussed. Two main versions of exact account of recoil effects: separation of variables in wave functions of relative motion of particles and in interaction potentials and separation of variables in distorted waves are analysed. Given is a characteristic of the known calculated programs approximately and exactly taking account of recoil effects for direct and exchange processes [ru

A Modified Proportional Navigation Guidance for Accurate Target Hitting

Directory of Open Access Journals (Sweden)

A. Moharampour

2010-03-01

First, the pure proportional navigation guidance (PPNG in 3-dimensional state is explained in a new point of view. The main idea is based on the distinction between angular rate vector and rotation vector conceptions. The current innovation is based on selection of line of sight (LOS coordinates. A comparison between two available choices for LOS coordinates system is proposed. An improvement is made by adding two additional terms. First term includes a cross range compensator which is used to provide and enhance path observability, and obtain convergent estimates of state variables. The second term is new concept lead bias term, which has been calculated by assuming an equivalent acceleration along the target longitudinal axis. Simulation results indicate that the lead bias term properly provides terminal conditions for accurate target interception.

Explorations into Chemical Reactions and Biochemical Pathways.

Science.gov (United States)

Gasteiger, Johann

2016-12-01

A brief overview of the work in the research group of the present author on extracting knowledge from chemical reaction data is presented. Methods have been developed to calculate physicochemical effects at the reaction site. It is shown that these physicochemical effects can quite favourably be used to derive equations for the calculation of data on gas phase reactions and on reactions in solution such as aqueous acidity of alcohols or carboxylic acids or the hydrolysis of amides. Furthermore, it is shown that these physicochemical effects are quite effective for assigning reactions into reaction classes that correspond to chemical knowledge. Biochemical reactions constitute a particularly interesting and challenging task for increasing our understanding of living species. The BioPath.Database is a rich source of information on biochemical reactions and has been used for a variety of applications of chemical, biological, or medicinal interests. Thus, it was shown that biochemical reactions can be assigned by the physicochemical effects into classes that correspond to the classification of enzymes by the EC numbers. Furthermore, 3D models of reaction intermediates can be used for searching for novel enzyme inhibitors. It was shown in a combined application of chemoinformatics and bioinformatics that essential pathways of diseases can be uncovered. Furthermore, a study showed that bacterial flavor-forming pathways can be discovered. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Generic Model-Based Tailor-Made Design and Analysis of Biphasic Reaction Systems

DEFF Research Database (Denmark)

Anantpinijwatna, Amata

systems have a broad range of application, such as the manufacture of petroleum based chemicals, pharmaceuticals, and agro-bio products. Major considerations in the design and analysis of biphasic reaction systems are physical and chemical equilibria, kinetic mechanisms, and reaction rates. The primary...... contribution of this thesis is the development of a systematic modelling framework for the biphasic reaction system. The developed framework consists of three modules describing phase equilibria, reactions and mass transfer, and material balances of such processes. Correlative and predictive thermodynamic......Biphasic reaction systems are composed of immiscible aqueous and organic liquid phases where reactants, products, and catalysts are partitioned. These biphasic conditions point to novel synthesis paths, higher yields, and faster reactions, as well as facilitate product separation. The biphasic...

Accurate Detection of Dysmorphic Nuclei Using Dynamic Programming and Supervised Classification.

Science.gov (United States)

Verschuuren, Marlies; De Vylder, Jonas; Catrysse, Hannes; Robijns, Joke; Philips, Wilfried; De Vos, Winnok H

2017-01-01

A vast array of pathologies is typified by the presence of nuclei with an abnormal morphology. Dysmorphic nuclear phenotypes feature dramatic size changes or foldings, but also entail much subtler deviations such as nuclear protrusions called blebs. Due to their unpredictable size, shape and intensity, dysmorphic nuclei are often not accurately detected in standard image analysis routines. To enable accurate detection of dysmorphic nuclei in confocal and widefield fluorescence microscopy images, we have developed an automated segmentation algorithm, called Blebbed Nuclei Detector (BleND), which relies on two-pass thresholding for initial nuclear contour detection, and an optimal path finding algorithm, based on dynamic programming, for refining these contours. Using a robust error metric, we show that our method matches manual segmentation in terms of precision and outperforms state-of-the-art nuclear segmentation methods. Its high performance allowed for building and integrating a robust classifier that recognizes dysmorphic nuclei with an accuracy above 95%. The combined segmentation-classification routine is bound to facilitate nucleus-based diagnostics and enable real-time recognition of dysmorphic nuclei in intelligent microscopy workflows.

Accurate Detection of Dysmorphic Nuclei Using Dynamic Programming and Supervised Classification.

Directory of Open Access Journals (Sweden)

Marlies Verschuuren

Full Text Available A vast array of pathologies is typified by the presence of nuclei with an abnormal morphology. Dysmorphic nuclear phenotypes feature dramatic size changes or foldings, but also entail much subtler deviations such as nuclear protrusions called blebs. Due to their unpredictable size, shape and intensity, dysmorphic nuclei are often not accurately detected in standard image analysis routines. To enable accurate detection of dysmorphic nuclei in confocal and widefield fluorescence microscopy images, we have developed an automated segmentation algorithm, called Blebbed Nuclei Detector (BleND, which relies on two-pass thresholding for initial nuclear contour detection, and an optimal path finding algorithm, based on dynamic programming, for refining these contours. Using a robust error metric, we show that our method matches manual segmentation in terms of precision and outperforms state-of-the-art nuclear segmentation methods. Its high performance allowed for building and integrating a robust classifier that recognizes dysmorphic nuclei with an accuracy above 95%. The combined segmentation-classification routine is bound to facilitate nucleus-based diagnostics and enable real-time recognition of dysmorphic nuclei in intelligent microscopy workflows.

Kinetic Study of Nonequilibrium Plasma-Assisted Methane Steam Reforming

Directory of Open Access Journals (Sweden)

Hongtao Zheng

2014-01-01

Full Text Available To develop a detailed reaction mechanism for plasma-assisted methane steam reforming, a comprehensive numerical and experimental study of effect laws on methane conversion and products yield is performed at different steam to methane molar ratio (S/C, residence time s, and reaction temperatures. A CHEMKIN-PRO software with sensitivity analysis module and path flux analysis module was used for simulations. A set of comparisons show that the developed reaction mechanism can accurately predict methane conversion and the trend of products yield in different operating conditions. Using the developed reaction mechanism in plasma-assisted kinetic model, the reaction path flux analysis was carried out. The result shows that CH3 recombination is the limiting reaction for CO production and O is the critical species for CO production. Adding 40 wt.% Ni/SiO2 in discharge region has significantly promoted the yield of H2, CO, or CO2 in dielectric packed bed (DPB reactor. Plasma catalytic hybrid reforming experiment verifies the reaction path flux analysis tentatively.

Time optimal paths for high speed maneuvering

Energy Technology Data Exchange (ETDEWEB)

Reister, D.B.; Lenhart, S.M.

1993-01-01

Recent theoretical results have completely solved the problem of determining the minimum length path for a vehicle with a minimum turning radius moving from an initial configuration to a final configuration. Time optimal paths for a constant speed vehicle are a subset of the minimum length paths. This paper uses the Pontryagin maximum principle to find time optimal paths for a constant speed vehicle. The time optimal paths consist of sequences of axes of circles and straight lines. The maximum principle introduces concepts (dual variables, bang-bang solutions, singular solutions, and transversality conditions) that provide important insight into the nature of the time optimal paths. We explore the properties of the optimal paths and present some experimental results for a mobile robot following an optimal path.

Transition Analysis and Its Application to Global Path Determination for a Biped Climbing Robot

Directory of Open Access Journals (Sweden)

Haifei Zhu

2018-01-01

Full Text Available Biped climbing robots are considered good assistants and (or substitutes for human workers carrying out high-rise truss-associated routine tasks. Flexible locomotion on three-dimensional complex trusses is a fundamental skill for these robots. In particular, the capability to transit from one structural member to another is paramount for switching objects to be climbed upon. In this paper, we study member-to-member transition and its utility in global path searching for biped climbing robots. To compute operational regions for transition, hierarchical inspection of safety, reachability, and accessibility of grips is taken into account. A novel global path rapid determination approach is subsequently proposed based on the transition analysis. This scheme is efficient for finding feasible routes with respect to the overall structural environment, which also benefits the subsequent grip and motion planning. Simulations are conducted with Climbot, our self-developed biped climbing robot, to verify the efficiency of the presented method. Results show that our proposed method is able to accurately determine the operational region for transition within tens of milliseconds and can obtain global paths within seconds in general.

Cooperative organic mine avoidance path planning

Science.gov (United States)

McCubbin, Christopher B.; Piatko, Christine D.; Peterson, Adam V.; Donnald, Creighton R.; Cohen, David

2005-06-01

The JHU/APL Path Planning team has developed path planning techniques to look for paths that balance the utility and risk associated with different routes through a minefield. Extending on previous years' efforts, we investigated real-world Naval mine avoidance requirements and developed a tactical decision aid (TDA) that satisfies those requirements. APL has developed new mine path planning techniques using graph based and genetic algorithms which quickly produce near-minimum risk paths for complicated fitness functions incorporating risk, path length, ship kinematics, and naval doctrine. The TDA user interface, a Java Swing application that obtains data via Corba interfaces to path planning databases, allows the operator to explore a fusion of historic and in situ mine field data, control the path planner, and display the planning results. To provide a context for the minefield data, the user interface also renders data from the Digital Nautical Chart database, a database created by the National Geospatial-Intelligence Agency containing charts of the world's ports and coastal regions. This TDA has been developed in conjunction with the COMID (Cooperative Organic Mine Defense) system. This paper presents a description of the algorithms, architecture, and application produced.

Classification of obstacle shape for generating walking path of humanoid robot

International Nuclear Information System (INIS)

Park, Chan Soo; Kim, Do Ik

2013-01-01

To generate the walking path of a humanoid robot in an unknown environment, the shapes of obstacles around the robot should be detected accurately. However, doing so incurs a very large computational cast. Therefore this study proposes a method to classify the obstacle shape into three types: a shape small enough for the robot to go over, a shape planar enough for the robot foot to make contact with, and an uncertain shape that must be avoided by the robot. To classify the obstacle shape, first, the range and the number of the obstacles is detected. If an obstacle can make contact with the robot foot, the shape of an obstacle is accurately derived. If an obstacle has uncertain shape or small size, the shape of an obstacle is not detected to minimize the computational load. Experimental results show that the proposed algorithm efficiently classifies the shapes of obstacles around the robot in real time with low computational load

Classification of obstacle shape for generating walking path of humanoid robot

Energy Technology Data Exchange (ETDEWEB)

Park, Chan Soo; Kim, Do Ik [Korea Institute of Science and Technology, Seoul (Korea, Republic of)

2013-02-15

To generate the walking path of a humanoid robot in an unknown environment, the shapes of obstacles around the robot should be detected accurately. However, doing so incurs a very large computational cast. Therefore this study proposes a method to classify the obstacle shape into three types: a shape small enough for the robot to go over, a shape planar enough for the robot foot to make contact with, and an uncertain shape that must be avoided by the robot. To classify the obstacle shape, first, the range and the number of the obstacles is detected. If an obstacle can make contact with the robot foot, the shape of an obstacle is accurately derived. If an obstacle has uncertain shape or small size, the shape of an obstacle is not detected to minimize the computational load. Experimental results show that the proposed algorithm efficiently classifies the shapes of obstacles around the robot in real time with low computational load.

Astronomers Trace Microquasar's Path Back in Time

Science.gov (United States)

2003-01-01

Astronomers have traced the orbit through our Milky Way Galaxy of a voracious neutron star and a companion star it is cannibalizing, and conclude that the pair joined more than 30 million years ago and probably were catapulted out of a cluster of stars far from the Galaxy's center. Path of Microquasar and Sun Path of Microquasar (red) and Sun (yellow) through the Milky Way Galaxy for the past 230 million years. Animations: GIF Version MPEG Version CREDIT: Mirabel & Rodrigues, NRAO/AUI/NSF The pair of stars, called Scorpius X-1, form a "microquasar," in which material sucked from the "normal" star forms a rapidly-rotating disk around the superdense neutron star. The disk becomes so hot it emits X-rays, and also spits out "jets" of subatomic particles at nearly the speed of light. Using precise positional data from the National Science Foundation's Very Long Baseline Array (VLBA) and from optical telescopes, Felix Mirabel, an astrophysicist at the Institute for Astronomy and Space Physics of Argentina and French Atomic Energy Commission, and Irapuan Rodrigues, also of the French Atomic Energy Commission, calculated that Scorpius X-1 is not orbiting the Milky Way's center in step with most other stars, but instead follows an eccentric path far above and below the Galaxy's plane. Scorpius X-1, discovered with a rocket-borne X-ray telescope in 1962, is about 9,000 light-years from Earth. It is the brightest continuous source of X-rays beyond the Solar System. The 1962 discovery and associated work earned a share of the 2002 Nobel Prize in physics for Riccardo Giacconi. Mirabel and Rodrigues used a number of published observations to calculate the path of Scorpius X-1 over the past few million years. "This is the most accurate determination we have made of the path of an X-ray binary," said Mirabel. By tracing the object's path backward in time, the scientists were able to conclude that the neutron star and its companion have been traveling together for more than 30

Development of electronic clinical path for patients with H and N cancer treated with carbon ion radiotherapy

International Nuclear Information System (INIS)

Ebisutani, Asuka; Okabe, Satsuki; Murakami, Masao; Kagawa, Kazufumi; Hishikawa, Yoshio

2005-01-01

The purpose of this study was to develop an electronic clinical path for patients with head and neck (H and N) tumor treated with carbon ion radiotherapy (RT) focusing on acute reactions of the oral mucosa and the skin. Between January and July, 2002, fifteen patients with H and N tumor had been treated with carbon ion radiotherapy including oral cavity in the RT fields. Acute reactions of the oral mucosa and the skin were analyzed together with face scales (FS) that is an indicator of quality of life obtained daily from patients during RT courses. Medical interventions including prescription for mucositis or dermatitis, nursing care, and changes of meal were also analyzed. Average period of being in hospital was 42.6±3.6 days and that of radiation was 27.0±1.9 days. Radiation mucositis appeared 5 days (10.8 GyE) after start of carbon ion RT, reached a maximum reaction at 20 days (Grade 1: 7%, Grade 2: 33%, Grade 3: 60%), and recovered less than Grade 1 at 44 days on average. Radiation dermatitis also appeared 8 days (18 GyE), reached a maximum at 33 days (Grade 1: 47%, Grade 2: 40%, Grade 3: 13%), and recovered less than Grade 1 at 51 days on average. Changes of FS showed deterioration 23 days after start of therapy. At the latter half of RT courses, mucositis, FS, and dermatitis reached a maximum in that order. Through analyses of the time-score plots, the change of FS seemed corresponding to that of dermatitis. The required medical interventions were change of meal in 10, analgesics in 8, and gargles in 15 patients. Based on these results, we established a clinical path as a trial piece. We confirmed that there was a specific pattern in ups and downs of acute reactions of the oral mucosa and the skin during a RT course. We concluded that a clinical path is useful for patients with H and N cancer treated with carbon ion RT. (author)

An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions

Science.gov (United States)

Cendagorta, Joseph R.; Bačić, Zlatko; Tuckerman, Mark E.

2018-03-01

We introduce a scheme for approximating quantum time correlation functions numerically within the Feynman path integral formulation. Starting with the symmetrized version of the correlation function expressed as a discretized path integral, we introduce a change of integration variables often used in the derivation of trajectory-based semiclassical methods. In particular, we transform to sum and difference variables between forward and backward complex-time propagation paths. Once the transformation is performed, the potential energy is expanded in powers of the difference variables, which allows us to perform the integrals over these variables analytically. The manner in which this procedure is carried out results in an open-chain path integral (in the remaining sum variables) with a modified potential that is evaluated using imaginary-time path-integral sampling rather than requiring the generation of a large ensemble of trajectories. Consequently, any number of path integral sampling schemes can be employed to compute the remaining path integral, including Monte Carlo, path-integral molecular dynamics, or enhanced path-integral molecular dynamics. We believe that this approach constitutes a different perspective in semiclassical-type approximations to quantum time correlation functions. Importantly, we argue that our approximation can be systematically improved within a cumulant expansion formalism. We test this approximation on a set of one-dimensional problems that are commonly used to benchmark approximate quantum dynamical schemes. We show that the method is at least as accurate as the popular ring-polymer molecular dynamics technique and linearized semiclassical initial value representation for correlation functions of linear operators in most of these examples and improves the accuracy of correlation functions of nonlinear operators.

An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions.

Science.gov (United States)

Cendagorta, Joseph R; Bačić, Zlatko; Tuckerman, Mark E

2018-03-14

We introduce a scheme for approximating quantum time correlation functions numerically within the Feynman path integral formulation. Starting with the symmetrized version of the correlation function expressed as a discretized path integral, we introduce a change of integration variables often used in the derivation of trajectory-based semiclassical methods. In particular, we transform to sum and difference variables between forward and backward complex-time propagation paths. Once the transformation is performed, the potential energy is expanded in powers of the difference variables, which allows us to perform the integrals over these variables analytically. The manner in which this procedure is carried out results in an open-chain path integral (in the remaining sum variables) with a modified potential that is evaluated using imaginary-time path-integral sampling rather than requiring the generation of a large ensemble of trajectories. Consequently, any number of path integral sampling schemes can be employed to compute the remaining path integral, including Monte Carlo, path-integral molecular dynamics, or enhanced path-integral molecular dynamics. We believe that this approach constitutes a different perspective in semiclassical-type approximations to quantum time correlation functions. Importantly, we argue that our approximation can be systematically improved within a cumulant expansion formalism. We test this approximation on a set of one-dimensional problems that are commonly used to benchmark approximate quantum dynamical schemes. We show that the method is at least as accurate as the popular ring-polymer molecular dynamics technique and linearized semiclassical initial value representation for correlation functions of linear operators in most of these examples and improves the accuracy of correlation functions of nonlinear operators.

Monotectic four-phase reaction in Al-Bi-Zn alloys

Energy Technology Data Exchange (ETDEWEB)

Groebner, J. [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Str. 42, D-38678 Clausthal-Zellerfeld (Germany); Mirkovic, D. [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Str. 42, D-38678 Clausthal-Zellerfeld (Germany); Schmid-Fetzer, R. [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Str. 42, D-38678 Clausthal-Zellerfeld (Germany)]. E-mail: schmid-fetzer@tu-clausthal.de

2005-06-15

Thermodynamic phase diagram calculations were used for the systematic search for a monotectic four-phase reaction in ternary Al-alloys. Systems with intermetallic phases and also the elements Cd and Hg were excluded in the present search. The ternary Al-Bi-Zn is a rare occasion where such a reaction, L' = L' + (Al)' + (Zn), actually occurs. Experimental work could be focused on key samples in that system and involved DSC for thermal analysis and calorimetry, and also metallographic analysis using SEM/EDX. Experimental results verify the existence of the monotectic reaction and were also used for a quantitative thermodynamic modeling of Al-Bi-Zn. Solidification paths and microstructures of Al-Bi-Zn alloys are shown to be rather complex. Using thermodynamic calculations, these rich details involving up to three invariant reactions and unexpected monovariant reaction types can be clearly revealed and understood.

The effect of solar and lunar currents on simultaneous phase path, group path and amplitude measurements

International Nuclear Information System (INIS)

Baulch, R.N.E.; Butcher, E.C.

1984-01-01

The solar and lunar variations in the phase path, group path and amplitude of a fixed frequency transmission were obtained at the September equinox over a slightly oblique path. The phase of the lunar semi-diurnal tide in the phase path and amplitude were similar, the maxima occurring near 0200 lunar time, whereas the group path had a maximum near 0800 lunar time. These results were compared with other results obtained near the same location. The results suggest a complex situation in the E-region, where the height of the lunar current depends on season, and also suggest that the location and distribution of the solar and lunar currents may be different. (author)

Formic acid hydrolysis/liquid chromatography isotope dilution mass spectrometry: An accurate method for large DNA quantification.

Science.gov (United States)

Shibayama, Sachie; Fujii, Shin-Ichiro; Inagaki, Kazumi; Yamazaki, Taichi; Takatsu, Akiko

2016-10-14

Liquid chromatography-isotope dilution mass spectrometry (LC-IDMS) with formic acid hydrolysis was established for the accurate quantification of λDNA. The over-decomposition of nucleobases in formic acid hydrolysis was restricted by optimizing the reaction temperature and the reaction time, and accurately corrected by using deoxynucleotides (dNMPs) and isotope-labeled dNMPs as the calibrator and the internal standard, respectively. The present method could quantify λDNA with an expanded uncertainty of 4.6% using 10fmol of λDNA. The analytical results obtained with the present method were validated by comparing with the results of phosphate-base quantification by inductively coupled plasma-mass spectrometry (ICP-MS). The results showed good agreement with each other. We conclude that the formic acid hydrolysis/LC-IDMS method can quantify λDNA accurately and is promising as the primary method for the certification of DNA as reference material. Copyright © 2016 Elsevier B.V. All rights reserved.

Formal language constrained path problems

Energy Technology Data Exchange (ETDEWEB)

Barrett, C.; Jacob, R.; Marathe, M.

1997-07-08

In many path finding problems arising in practice, certain patterns of edge/vertex labels in the labeled graph being traversed are allowed/preferred, while others are disallowed. Motivated by such applications as intermodal transportation planning, the authors investigate the complexity of finding feasible paths in a labeled network, where the mode choice for each traveler is specified by a formal language. The main contributions of this paper include the following: (1) the authors show that the problem of finding a shortest path between a source and destination for a traveler whose mode choice is specified as a context free language is solvable efficiently in polynomial time, when the mode choice is specified as a regular language they provide algorithms with improved space and time bounds; (2) in contrast, they show that the problem of finding simple paths between a source and a given destination is NP-hard, even when restricted to very simple regular expressions and/or very simple graphs; (3) for the class of treewidth bounded graphs, they show that (i) the problem of finding a regular language constrained simple path between source and a destination is solvable in polynomial time and (ii) the extension to finding context free language constrained simple paths is NP-complete. Several extensions of these results are presented in the context of finding shortest paths with additional constraints. These results significantly extend the results in [MW95]. As a corollary of the results, they obtain a polynomial time algorithm for the BEST k-SIMILAR PATH problem studied in [SJB97]. The previous best algorithm was given by [SJB97] and takes exponential time in the worst case.

Path integration of head direction: updating a packet of neural activity at the correct speed using neuronal time constants.

Science.gov (United States)

Walters, D M; Stringer, S M

2010-07-01

A key question in understanding the neural basis of path integration is how individual, spatially responsive, neurons may self-organize into networks that can, through learning, integrate velocity signals to update a continuous representation of location within an environment. It is of vital importance that this internal representation of position is updated at the correct speed, and in real time, to accurately reflect the motion of the animal. In this article, we present a biologically plausible model of velocity path integration of head direction that can solve this problem using neuronal time constants to effect natural time delays, over which associations can be learned through associative Hebbian learning rules. The model comprises a linked continuous attractor network and competitive network. In simulation, we show that the same model is able to learn two different speeds of rotation when implemented with two different values for the time constant, and without the need to alter any other model parameters. The proposed model could be extended to path integration of place in the environment, and path integration of spatial view.

Education - path towards solution regarding disposal of spent nuclear fuel

International Nuclear Information System (INIS)

Klein, D.E.

1991-01-01

Education, not emotional reaction, is the path to take in the safe disposal of spent nuclear fuel. Education is needed at all levels: Elementary schools, secondary schools, two-year colleges, four-year colleges, graduate schools, and adult education. The Office of Civilian Radioactive Waste Management (OCRWM) should not be expected to tackle this problem alone. Assistance is needed from local communities, schools, and state and federal governments. However, OCRWM can lay the foundation for a comprehensive educational plan directed specifically at educating the public on the spent nuclear fuel issue and OCRWM can begin the implementation of this plan

On the structure of path-like trees

OpenAIRE

Muntaner Batle, Francesc Antoni; Rius Font, Miquel

2007-01-01

We study the structure of path-like trees. In order to do this, we introduce a set of trees that we call expandable trees. In this paper we also generalize the concept of path-like trees and we call such generalization generalized path-like trees. As in the case of path-like trees, generalized path-like trees, have very nice labeling properties.

ICF gamma-ray reaction history diagnostics

International Nuclear Information System (INIS)

Herrmann, H W; Young, C S; Mack, J M; Kim, Y H; McEvoy, A; Evans, S; Sedillo, T; Batha, S; Schmitt, M; Wilson, D C; Langenbrunner, J R; Malone, R; Kaufman, M I; Cox, B C; Frogget, B; Tunnell, T W; Miller, E K; Ali, Z A; Stoeffl, W; Horsfield, C J

2010-01-01

Reaction history measurements, such as nuclear bang time and burn width, are fundamental components of diagnosing ICF implosions and will be employed to help steer the National Ignition Facility (NIF) towards ignition. Fusion gammas provide a direct measure of nuclear interaction rate (unlike x-rays) without being compromised by Doppler spreading (unlike neutrons). Gas Cherenkov Detectors that convert fusion gamma rays to UV/visible Cherenkov photons for collection by fast optical recording systems have established their usefulness in illuminating ICF physics in several experimental campaigns at OMEGA. In particular, bang time precision better than 25 ps has been demonstrated, well below the 50 ps accuracy requirement defined by the NIF. NIF Gamma Reaction History (GRH) diagnostics are being developed based on optimization of sensitivity, bandwidth, dynamic range, cost, and NIF-specific logistics, requirements and extreme radiation environment. Implementation will occur in two phases. The first phase consists of four channels mounted to the outside of the target chamber at ∼6 m from target chamber center (GRH-6m) coupled to ultra-fast photo-multiplier tubes (PMT). This system is intended to operate in the 10 13 -10 17 neutron yield range expected during the early THD campaign. It will have high enough bandwidth to provide accurate bang times and burn widths for the expected THD reaction histories (> 80 ps fwhm). Successful operation of the first GRH-6m channel has been demonstrated at OMEGA, allowing a verification of instrument sensitivity, timing and EMI/background suppression. The second phase will consist of several channels located just inside the target bay shield wall at 15 m from target chamber center (GRH-15m) with optical paths leading through the cement shield wall to well-shielded streak cameras and PMTs. This system is intended to operate in the 10 16 -10 20 yield range expected during the DT ignition campaign, providing higher temporal resolution

ICF gamma-ray reaction history diagnostics

Science.gov (United States)

Herrmann, H. W.; Young, C. S.; Mack, J. M.; Kim, Y. H.; McEvoy, A.; Evans, S.; Sedillo, T.; Batha, S.; Schmitt, M.; Wilson, D. C.; Langenbrunner, J. R.; Malone, R.; Kaufman, M. I.; Cox, B. C.; Frogget, B.; Miller, E. K.; Ali, Z. A.; Tunnell, T. W.; Stoeffl, W.; Horsfield, C. J.; Rubery, M.

2010-08-01

Reaction history measurements, such as nuclear bang time and burn width, are fundamental components of diagnosing ICF implosions and will be employed to help steer the National Ignition Facility (NIF) towards ignition. Fusion gammas provide a direct measure of nuclear interaction rate (unlike x-rays) without being compromised by Doppler spreading (unlike neutrons). Gas Cherenkov Detectors that convert fusion gamma rays to UV/visible Cherenkov photons for collection by fast optical recording systems have established their usefulness in illuminating ICF physics in several experimental campaigns at OMEGA. In particular, bang time precision better than 25 ps has been demonstrated, well below the 50 ps accuracy requirement defined by the NIF. NIF Gamma Reaction History (GRH) diagnostics are being developed based on optimization of sensitivity, bandwidth, dynamic range, cost, and NIF-specific logistics, requirements and extreme radiation environment. Implementation will occur in two phases. The first phase consists of four channels mounted to the outside of the target chamber at ~6 m from target chamber center (GRH-6m) coupled to ultra-fast photo-multiplier tubes (PMT). This system is intended to operate in the 1013-1017 neutron yield range expected during the early THD campaign. It will have high enough bandwidth to provide accurate bang times and burn widths for the expected THD reaction histories (> 80 ps fwhm). Successful operation of the first GRH-6m channel has been demonstrated at OMEGA, allowing a verification of instrument sensitivity, timing and EMI/background suppression. The second phase will consist of several channels located just inside the target bay shield wall at 15 m from target chamber center (GRH-15m) with optical paths leading through the cement shield wall to well-shielded streak cameras and PMTs. This system is intended to operate in the 1016-1020 yield range expected during the DT ignition campaign, providing higher temporal resolution for the

Controlling the optical path length in turbid media using differential path-length spectroscopy: fiber diameter dependence

NARCIS (Netherlands)

Kaspers, O. P.; Sterenborg, H. J. C. M.; Amelink, A.

2008-01-01

We have characterized the path length for the differential path-length spectroscopy (DPS) fiber optic geometry for a wide range of optical properties and for fiber diameters ranging from 200 mu m to 1000 mu m. Phantom measurements show that the path length is nearly constant for scattering

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

Science.gov (United States)

Gao, Connie W.; Allen, Joshua W.; Green, William H.; West, Richard H.

2016-06-01

Reaction Mechanism Generator (RMG) constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. Species thermochemistry is estimated through Benson group additivity and reaction rate coefficients are estimated using a database of known rate rules and reaction templates. At its core, RMG relies on two fundamental data structures: graphs and trees. Graphs are used to represent chemical structures, and trees are used to represent thermodynamic and kinetic data. Models are generated using a rate-based algorithm which excludes species from the model based on reaction fluxes. RMG can generate reaction mechanisms for species involving carbon, hydrogen, oxygen, sulfur, and nitrogen. It also has capabilities for estimating transport and solvation properties, and it automatically computes pressure-dependent rate coefficients and identifies chemically-activated reaction paths. RMG is an object-oriented program written in Python, which provides a stable, robust programming architecture for developing an extensible and modular code base with a large suite of unit tests. Computationally intensive functions are cythonized for speed improvements.

Including lateral interactions into microkinetic models of catalytic reactions

DEFF Research Database (Denmark)

Hellman, Anders; Honkala, Johanna Karoliina

2007-01-01

In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three differ...... different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis....

Nuclear reaction inputs based on effective interactions

Energy Technology Data Exchange (ETDEWEB)

Hilaire, S.; Peru, S.; Dubray, N.; Dupuis, M.; Bauge, E. [CEA, DAM, DIF, Arpajon (France); Goriely, S. [Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium)

2016-11-15

Extensive nuclear structure studies have been performed for decades using effective interactions as sole input. They have shown a remarkable ability to describe rather accurately many types of nuclear properties. In the early 2000 s, a major effort has been engaged to produce nuclear reaction input data out of the Gogny interaction, in order to challenge its quality also with respect to nuclear reaction observables. The status of this project, well advanced today thanks to the use of modern computers as well as modern nuclear reaction codes, is reviewed and future developments are discussed. (orig.)

Spatial interpolation of fine particulate matter concentrations using the shortest wind-field path distance.

Directory of Open Access Journals (Sweden)

Longxiang Li

Full Text Available Effective assessments of air-pollution exposure depend on the ability to accurately predict pollutant concentrations at unmonitored locations, which can be achieved through spatial interpolation. However, most interpolation approaches currently in use are based on the Euclidean distance, which cannot account for the complex nonlinear features displayed by air-pollution distributions in the wind-field. In this study, an interpolation method based on the shortest path distance is developed to characterize the impact of complex urban wind-field on the distribution of the particulate matter concentration. In this method, the wind-field is incorporated by first interpolating the observed wind-field from a meteorological-station network, then using this continuous wind-field to construct a cost surface based on Gaussian dispersion model and calculating the shortest wind-field path distances between locations, and finally replacing the Euclidean distances typically used in Inverse Distance Weighting (IDW with the shortest wind-field path distances. This proposed methodology is used to generate daily and hourly estimation surfaces for the particulate matter concentration in the urban area of Beijing in May 2013. This study demonstrates that wind-fields can be incorporated into an interpolation framework using the shortest wind-field path distance, which leads to a remarkable improvement in both the prediction accuracy and the visual reproduction of the wind-flow effect, both of which are of great importance for the assessment of the effects of pollutants on human health.

Walking path-planning method for multiple radiation areas

International Nuclear Information System (INIS)

Liu, Yong-kuo; Li, Meng-kun; Peng, Min-jun; Xie, Chun-li; Yuan, Cheng-qian; Wang, Shuang-yu; Chao, Nan

2016-01-01

Highlights: • Radiation environment modeling method is designed. • Path-evaluating method and segmented path-planning method are proposed. • Path-planning simulation platform for radiation environment is built. • The method avoids to be misled by minimum dose path in single area. - Abstract: Based on minimum dose path-searching method, walking path-planning method for multiple radiation areas was designed to solve minimum dose path problem in single area and find minimum dose path in the whole space in this paper. Path-planning simulation platform was built using C# programming language and DirectX engine. The simulation platform was used in simulations dealing with virtual nuclear facilities. Simulation results indicated that the walking-path planning method is effective in providing safety for people walking in nuclear facilities.

Visualization of diffusion mixing in a micro-mixer with flow paths fabricated by photolithography

Science.gov (United States)

Horiuchi, Toshiyuki; Morizane, Yuta

2017-09-01

Mixing processes of two liquids were investigated by visualizing the mixing when they were simultaneously injected in a micro-mixer with lithographically fabricated Y-shape flow paths, and the mixing phenomena was analyzed in detail. To visualize the mixing, flows were observed by an optical microscope, and a clearly detectable chemical reaction was utilized. As the two liquids, a transparent aqueous solution of a strong alkali and a phenolphthalein ethanol solution were used. When they were simultaneously injected in Y-shape flow paths of a micro-mixer, they flowed at first in parallel along the joined path as laminar flows. This is because the Reynolds' number became very small caused by the narrow flow-path widths of 50-100 μm. However, because two liquids were always contacted at the boundary, they were gradually mixed by diffusion, and the color of the mixed parts changed to vivid red. For this reason, it was able to measure the diffusion distance from the flow path center. Because the flow speeds were much faster than the diffusion speeds, the area colored in red did not depend on the time but depended on the distance from the joint point. It was known that the distance from the joint point corresponded to the time for mixing the liquids by the diffusion. It was clarified that the diffusion distance x was proportional to the square root of the diffusion time t or the distance from the joint point. The calculated diffusion coefficient D was (0.87-1.00)×10-9 m2/s.

Effective dynamics along given reaction coordinates, and reaction rate theory.

Science.gov (United States)

Zhang, Wei; Hartmann, Carsten; Schütte, Christof

2016-12-22

In molecular dynamics and related fields one considers dynamical descriptions of complex systems in full (atomic) detail. In order to reduce the overwhelming complexity of realistic systems (high dimension, large timescale spread, limited computational resources) the projection of the full dynamics onto some reaction coordinates is examined in order to extract statistical information like free energies or reaction rates. In this context, the effective dynamics that is induced by the full dynamics on the reaction coordinate space has attracted considerable attention in the literature. In this article, we contribute to this discussion: we first show that if we start with an ergodic diffusion process whose invariant measure is unique then these properties are inherited by the effective dynamics. Then, we give equations for the effective dynamics, discuss whether the dominant timescales and reaction rates inferred from the effective dynamics are accurate approximations of such quantities for the full dynamics, and compare our findings to results from approaches like Mori-Zwanzig, averaging, or homogenization. Finally, by discussing the algorithmic realization of the effective dynamics, we demonstrate that recent algorithmic techniques like the "equation-free" approach and the "heterogeneous multiscale method" can be seen as special cases of our approach.

Optimal Paths in Gliding Flight

Science.gov (United States)

Wolek, Artur

Underwater gliders are robust and long endurance ocean sampling platforms that are increasingly being deployed in coastal regions. This new environment is characterized by shallow waters and significant currents that can challenge the mobility of these efficient (but traditionally slow moving) vehicles. This dissertation aims to improve the performance of shallow water underwater gliders through path planning. The path planning problem is formulated for a dynamic particle (or "kinematic car") model. The objective is to identify the path which satisfies specified boundary conditions and minimizes a particular cost. Several cost functions are considered. The problem is addressed using optimal control theory. The length scales of interest for path planning are within a few turn radii. First, an approach is developed for planning minimum-time paths, for a fixed speed glider, that are sub-optimal but are guaranteed to be feasible in the presence of unknown time-varying currents. Next the minimum-time problem for a glider with speed controls, that may vary between the stall speed and the maximum speed, is solved. Last, optimal paths that minimize change in depth (equivalently, maximize range) are investigated. Recognizing that path planning alone cannot overcome all of the challenges associated with significant currents and shallow waters, the design of a novel underwater glider with improved capabilities is explored. A glider with a pneumatic buoyancy engine (allowing large, rapid buoyancy changes) and a cylindrical moving mass mechanism (generating large pitch and roll moments) is designed, manufactured, and tested to demonstrate potential improvements in speed and maneuverability.

Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride.

Science.gov (United States)

Molina-Espíritu, Moyocoyani; Esquivel, Rodolfo O; Kohout, Miroslav; Angulo, Juan Carlos; Dobado, José A; Dehesa, Jesús S; LópezRosa, Sheila; Soriano-Correa, Catalina

2014-08-01

The course of the Diels-Alder reactions of cyclopentadiene and maleic anhydride were studied. Two reaction paths were modelled: endo- and exo-selective paths. All structures within the transient region were characterized and analyzed by means of geometrical descriptors, physicochemical parameters and information-theoretical measures in order to observe the linkage between chemical behavior and the carriage of information. We have shown that the information-theoretical characterization of the chemical course of the reaction is in complete agreement with its phenomenological behavior in passing from reactants to products. In addition, we were able to detect the main differences between the two reaction mechanisms. This type of informational analysis serves to provide tools to help understand the chemical reactivity of the two simplest Diels-Alder reactions, which permits the establishment of a connection between the quantum changes that molecular systems exert along reaction coordinates and standard physicochemical phenomenology. In the present study, we have shown that every reaction stage has a family of subsequent structures that are characterized not solely by their phenomenological behavior but also by informational properties of their electronic density distribution (localizability, order, uniformity). Moreover, we were able to describe the main differences between endo-adduct and exo-adduct pathways. With the advent of new experimental techniques, it is in principle possible to observe the structural changes in the transient regions of chemical reactions. Indeed, through this work we have provided the theoretical concepts needed to unveil the concurrent processes associated with chemical reactions.

Cooperative path planning of unmanned aerial vehicles

CERN Document Server

Tsourdos, Antonios; Shanmugavel, Madhavan

2010-01-01

An invaluable addition to the literature on UAV guidance and cooperative control, Cooperative Path Planning of Unmanned Aerial Vehicles is a dedicated, practical guide to computational path planning for UAVs. One of the key issues facing future development of UAVs is path planning: it is vital that swarm UAVs/ MAVs can cooperate together in a coordinated manner, obeying a pre-planned course but able to react to their environment by communicating and cooperating. An optimized path is necessary in order to ensure a UAV completes its mission efficiently, safely, and successfully. Focussing on the path planning of multiple UAVs for simultaneous arrival on target, Cooperative Path Planning of Unmanned Aerial Vehicles also offers coverage of path planners that are applicable to land, sea, or space-borne vehicles. Cooperative Path Planning of Unmanned Aerial Vehicles is authored by leading researchers from Cranfield University and provides an authoritative resource for researchers, academics and engineers working in...

Ab initio chemical kinetics for the HCCO + OH reaction

Science.gov (United States)

Mai, Tam V.-T.; Raghunath, P.; Le, Xuan T.; Huynh, Lam K.; Nam, Pham-Cam; Lin, M. C.

2014-01-01

The mechanism for the reaction of HCCO and OH has been investigated at different high-levels of theory. The reaction was found to occur on singlet and triplet potential energy surfaces with multiple accessible paths. Rate constants predicted by variational RRKM/ME calculations show that the reaction on both surfaces occurs primarily by barrierless OH attack at both C atoms producing excited intermediates which fragment to produce predominantly CO and 1,3HCOH with kS = 3.12 × 10-8T-0.59exp[-73.0/T] and kT = 6.29 × 10-11T0.13exp[108/T] cm3 molecule-1 s-1 at T = 300-2000 K, independent of pressure at P < 76 000 Torr.

Analysis of kinetic reaction mechanisms

CERN Document Server

Turányi, Tamás

2014-01-01

Chemical processes in many fields of science and technology, including combustion, atmospheric chemistry, environmental modelling, process engineering, and systems biology, can be described by detailed reaction mechanisms consisting of numerous reaction steps. This book describes methods for the analysis of reaction mechanisms that are applicable in all these fields. Topics addressed include: how sensitivity and uncertainty analyses allow the calculation of the overall uncertainty of simulation results and the identification of the most important input parameters, the ways in which mechanisms can be reduced without losing important kinetic and dynamic detail, and the application of reduced models for more accurate engineering optimizations. This monograph is invaluable for researchers and engineers dealing with detailed reaction mechanisms, but is also useful for graduate students of related courses in chemistry, mechanical engineering, energy and environmental science and biology.

Energy consumption of ProTaper Next X1 after glide path with PathFiles and ProGlider.

Science.gov (United States)

Berutti, Elio; Alovisi, Mario; Pastorelli, Michele Angelo; Chiandussi, Giorgio; Scotti, Nicola; Pasqualini, Damiano

2014-12-01

Instrument failure caused by excessive torsional stress can be controlled by creating a manual or mechanical glide path. The ProGlider single-file system (Dentsply Maillefer, Ballaigues, Switzerland) was recently introduced to perform a mechanical glide path. This study was designed to compare the effect of a glide path performed with PathFiles (Dentsply Maillefer) and ProGlider on torque, time, and pecking motion required for ProTaper Next X1 (Dentsply Maillefer) to reach the full working length in simulated root canals. Forty Endo Training Blocks (Dentsply Maillefer) were used. Twenty were prepared with a mechanical glide path using PathFiles 1 and 2 (the PathFile group), and 20 were prepared with a mechanical glide path using a ProGlider single file (the ProGlider group). All samples were shaped with ProTaper Next X1 driven by an endodontic motor connected to a digital wattmeter. The required torque for root canal instrumentation was analyzed by evaluating the electrical power consumption of the endodontic engine. Electric power consumption (mW/h), elapsed time (seconds), and number of pecking motions required to reach the full working length with ProTaper Next X1 were calculated. Differences among groups were analyzed with the parametric Student t test for independent data (P < .05). Elapsed time and electric power consumption were significantly different between groups (P = .0001 for both). ProGlider appears to perform more efficiently than PathFiles in decreasing electric power consumption of ProTaper Next X1 to reach the full working length. This study confirmed the ability of ProGlider to reduce stress in ProTaper Next X1 during shaping through a glide path and preliminary middle and coronal preflaring. Copyright © 2014 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

Strain path dependency in metal plasticity

NARCIS (Netherlands)

Viatkina, E.M.; Brekelmans, W.A.M.; Geers, M.G.D.

2003-01-01

A change in strain path has a significant effect on the mechanical response of metals. Strain path change effects physically originate from a complex microstructure evolution. This paper deals with the contribution of cell structure evolution to the strain path change effect. The material with cells

Accurate and inaccurate HIV transmission beliefs, stigmatizing and HIV protection motivation in northern Thailand

NARCIS (Netherlands)

Boer, Hendrik; Emons, P.A.A.; Emons, P.A.A.

2004-01-01

We assessed the relation between accurate beliefs about HIV transmission and inaccurate beliefs about HIV transmission and emotional reactions to people with AIDS (PWA) and AIDS risk groups, stigmatizing attitudes and motivation to protect from HIV. In Chiang Rai, northern Thailand, 219 respondents

Path-Goal Theory of Leadership

Science.gov (United States)

1975-04-01

Leadership and Turnover Among Managers ," Organization Behavior and Human Performance, 10(1973), pp. 184-200; R. J. House, "A Path-Goal Theory of...of Leadership ." 6R. J. House and G. Dessler, "Path-Goal Theory of Leadership " R. M. Stqg- dill. Managers , Employees, Organization (Ohio State...of Control." 23 R. J. House, "Notes on the Path-Goal Theory of Leadership " (University of Toronto, Faculty of Management Studies, May 1974). 24 R

Path integral in Snyder space

Energy Technology Data Exchange (ETDEWEB)

Mignemi, S., E-mail: smignemi@unica.it [Dipartimento di Matematica e Informatica, Università di Cagliari, Viale Merello 92, 09123 Cagliari (Italy); INFN, Sezione di Cagliari, Cittadella Universitaria, 09042 Monserrato (Italy); Štrajn, R. [Dipartimento di Matematica e Informatica, Università di Cagliari, Viale Merello 92, 09123 Cagliari (Italy); INFN, Sezione di Cagliari, Cittadella Universitaria, 09042 Monserrato (Italy)

2016-04-29

The definition of path integrals in one- and two-dimensional Snyder space is discussed in detail both in the traditional setting and in the first-order formalism of Faddeev and Jackiw. - Highlights: • The definition of the path integral in Snyder space is discussed using phase space methods. • The same result is obtained in the first-order formalism of Faddeev and Jackiw. • The path integral formulation of the two-dimensional Snyder harmonic oscillator is outlined.

Path integral in Snyder space

International Nuclear Information System (INIS)

Mignemi, S.; Štrajn, R.

2016-01-01

The definition of path integrals in one- and two-dimensional Snyder space is discussed in detail both in the traditional setting and in the first-order formalism of Faddeev and Jackiw. - Highlights: • The definition of the path integral in Snyder space is discussed using phase space methods. • The same result is obtained in the first-order formalism of Faddeev and Jackiw. • The path integral formulation of the two-dimensional Snyder harmonic oscillator is outlined.

Leavitt path algebras

CERN Document Server

Abrams, Gene; Siles Molina, Mercedes

2017-01-01

This book offers a comprehensive introduction by three of the leading experts in the field, collecting fundamental results and open problems in a single volume. Since Leavitt path algebras were first defined in 2005, interest in these algebras has grown substantially, with ring theorists as well as researchers working in graph C*-algebras, group theory and symbolic dynamics attracted to the topic. Providing a historical perspective on the subject, the authors review existing arguments, establish new results, and outline the major themes and ring-theoretic concepts, such as the ideal structure, Z-grading and the close link between Leavitt path algebras and graph C*-algebras. The book also presents key lines of current research, including the Algebraic Kirchberg Phillips Question, various additional classification questions, and connections to noncommutative algebraic geometry. Leavitt Path Algebras will appeal to graduate students and researchers working in the field and related areas, such as C*-algebras and...

Techniques and applications of path integration

CERN Document Server

Schulman, L S

2005-01-01

A book of techniques and applications, this text defines the path integral and illustrates its uses by example. It is suitable for advanced undergraduates and graduate students in physics; its sole prerequisite is a first course in quantum mechanics. For applications requiring specialized knowledge, the author supplies background material.The first part of the book develops the techniques of path integration. Topics include probability amplitudes for paths and the correspondence limit for the path integral; vector potentials; the Ito integral and gauge transformations; free particle and quadra

Joint modeling of constrained path enumeration and path choice behavior: a semi-compensatory approach

DEFF Research Database (Denmark)

Kaplan, Sigal; Prato, Carlo Giacomo

2010-01-01

A behavioural and a modelling framework are proposed for representing route choice from a path set that satisfies travellers’ spatiotemporal constraints. Within the proposed framework, travellers’ master sets are constructed by path generation, consideration sets are delimited according to spatio...

FindPath: a Matlab solution for in silico design of synthetic metabolic pathways.

Science.gov (United States)

Vieira, Gilles; Carnicer, Marc; Portais, Jean-Charles; Heux, Stéphanie

2014-10-15

Several methods and computational tools have been developed to design novel metabolic pathways. A major challenge is evaluating the metabolic efficiency of the designed pathways in the host organism. Here we present FindPath, a unified system to predict and rank possible pathways according to their metabolic efficiency in the cellular system. This tool uses a chemical reaction database to generate possible metabolic pathways and exploits constraint-based models (CBMs) to identify the most efficient synthetic pathway to achieve the desired metabolic function in a given host microorganism. FindPath can be used with common tools for CBM manipulation and uses the standard SBML format for both input and output files. http://metasys.insa-toulouse.fr/software/findpath/. heux@insa-toulouse.fr Supplementary data are available at Bioinformatics online. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

A nine-dimensional ab initio global potential energy surface for the H{sub 2}O{sup +} + H{sub 2} → H{sub 3}O{sup +} + H reaction

Energy Technology Data Exchange (ETDEWEB)

Li, Anyang; Guo, Hua, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

2014-06-14

An accurate full-dimensional global potential energy surface (PES) is developed for the title reaction. While the long-range interactions in the reactant asymptote are represented by an analytical expression, the interaction region of the PES is fit to more than 81 000 of ab initio points at the UCCSD(T)-F12b/AVTZ level using the permutation invariant polynomial neural network approach. Fully symmetric with respect to permutation of all four hydrogen atoms, the PES provides a faithful representation of the ab initio points, with a root mean square error of 1.8 meV or 15 cm{sup −1}. The reaction path for this exoergic reaction features an attractive and barrierless entrance channel, a submerged saddle point, a shallow H{sub 4}O{sup +} well, and a barrierless exit channel. The rate coefficients for the title reaction and kinetic isotope effect have been determined on this PES using quasi-classical trajectories, and they are in good agreement with available experimental data. It is further shown that the H{sub 2}O{sup +} rotational enhancement of reactivity observed experimentally can be traced to the submerged saddle point. Using our recently proposed Sudden Vector Projection model, we demonstrate that a rotational degree of freedom of the H{sub 2}O{sup +} reactant is strongly coupled with the reaction coordinate at this saddle point, thus unraveling the origin of the pronounced mode specificity in this reaction.

Rate constant and reaction coordinate of Trp-cage folding in explicit water

NARCIS (Netherlands)

Juraszek, J.; Bolhuis, P.G.

2008-01-01

We report rate constant calculations and a reaction coordinate analysis of the rate-limiting folding and unfolding process of the Trp-cage mini-protein in explicit solvent using transition interface sampling. Previous transition path sampling simulations revealed that in this (un)folding process the

Isomorphisms and traversability of directed path graphs

NARCIS (Netherlands)

Broersma, Haitze J.; Li, Xueliang; Li, X.

1998-01-01

The concept of a line digraph is generalized to that of a directed path graph. The directed path graph $\\forw P_k(D)$ of a digraph $D$ is obtained by representing the directed paths on $k$ vertices of $D$ by vertices. Two vertices are joined by an arc whenever the corresponding directed paths in $D$

Reaction diffusion voronoi diagrams: from sensors data to computing

Czech Academy of Sciences Publication Activity Database

Vázquez-Otero, Alejandro (ed.); Faigl, J.; Dormido, R.; Duro, N.

2015-01-01

Roč. 15, č. 6 (2015), s. 12736-12764 ISSN 1424-8220 R&D Projects: GA MŠk ED1.1.00/02.0061 Grant - others:ELI Beamlines(XE) CZ.1.05/1.1.00/02.0061 Institutional support: RVO:68378271 Keywords : reaction diffusion * FitzHugh–Nagumo * path planning * navigation * exploration Subject RIV: BD - Theory of Information Impact factor: 2.033, year: 2015

Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

International Nuclear Information System (INIS)

Liu, Jian; Zhang, Zhijun

2016-01-01

Path integral Liouville dynamics (PILD) is applied to vibrational dynamics of several simple but representative realistic molecular systems (OH, water, ammonia, and methane). The dipole-derivative autocorrelation function is employed to obtain the infrared spectrum as a function of temperature and isotopic substitution. Comparison to the exact vibrational frequency shows that PILD produces a reasonably accurate peak position with a relatively small full width at half maximum. PILD offers a potentially useful trajectory-based quantum dynamics approach to compute vibrational spectra of molecular systems

Robust path planning for flexible needle insertion using Markov decision processes.

Science.gov (United States)

Tan, Xiaoyu; Yu, Pengqian; Lim, Kah-Bin; Chui, Chee-Kong

2018-05-11

Flexible needle has the potential to accurately navigate to a treatment region in the least invasive manner. We propose a new planning method using Markov decision processes (MDPs) for flexible needle navigation that can perform robust path planning and steering under the circumstance of complex tissue-needle interactions. This method enhances the robustness of flexible needle steering from three different perspectives. First, the method considers the problem caused by soft tissue deformation. The method then resolves the common needle penetration failure caused by patterns of targets, while the last solution addresses the uncertainty issues in flexible needle motion due to complex and unpredictable tissue-needle interaction. Computer simulation and phantom experimental results show that the proposed method can perform robust planning and generate a secure control policy for flexible needle steering. Compared with a traditional method using MDPs, the proposed method achieves higher accuracy and probability of success in avoiding obstacles under complicated and uncertain tissue-needle interactions. Future work will involve experiment with biological tissue in vivo. The proposed robust path planning method can securely steer flexible needle within soft phantom tissues and achieve high adaptability in computer simulation.

Extraordinary Mechanism of the Diels-Alder Reaction: Investigation of Stereochemistry, Charge Transfer, Charge Polarization, and Biradicaloid Formation.

Science.gov (United States)

Sexton, Thomas; Kraka, Elfi; Cremer, Dieter

2016-02-25

The Diels-Alder reaction between 1,3-butadiene and ethene is investigated from far-out in the entrance channel to the very last step in the exit channel thus passing two bifurcation points and extending the range of the reaction valley studied with URVA (Unified Reaction Valley Approach) by 300% compared to previous studies. For the first time, the pre- and postchemical steps of the reaction are analyzed at the same level of theory as the actual chemical processes utilizing the path curvature and its decomposition into internal coordinate or curvilinear coordinate components. A first smaller charge transfer to the dienophile facilitates the rotation of gauche butadiene into its cis form. The actual chemical processes are initiated by a second larger charge transfer to the dienophile that facilitates pyramidalization of the reacting carbon centers, bond equalization, and biradicaloid formation of the reactants. The transition state is aromatically stabilized and moved by five path units into the entrance channel in line with the Hammond-Leffler postulate. The pseudorotation of the boat form into the halfchair of cyclohexene is analyzed. Predictions are made for the Diels-Alder reaction based on a 11-phase mechanism obtained by the URVA analysis.

Graphs with not all possible path-kernels

DEFF Research Database (Denmark)

Aldred, Robert; Thomassen, Carsten

2004-01-01

The Path Partition Conjecture states that the vertices of a graph G with longest path of length c may be partitioned into two parts X and Y such that the longest path in the subgraph of G induced by X has length at most a and the longest path in the subgraph of G induced by Y has length at most b...

Design of Active N-path Filters

NARCIS (Netherlands)

Darvishi, M.; van der Zee, Ronan A.R.; Nauta, Bram

2013-01-01

A design methodology for synthesis of active N-path bandpass filters is introduced. Based on this methodology, a 0.1-to-1.2 GHz tunable 6th-order N-path channel-select filter in 65 nm LP CMOS is introduced. It is based on coupling N-path filters with gyrators, achieving a “flat‿ passband shape and

Density functional theory study on water-gas-shift reaction over molybdenum disulfide

DEFF Research Database (Denmark)

Shi, X. R.; Wang, Shengguang; Hu, J.

2009-01-01

. The pathway for water-gas-shift reaction on both terminations has been carefully studied where the most favorable reaction path precedes the redox mechanism, namely the reaction takes place as follows: CO + H2O --> CO + OH + H --> CO + O + 2H --> CO2 + H-2. The most likely reaction candidates for the formate......Density functional theory calculations have been carried out to investigate the adsorption of reaction intermediates appearing during water-gas-shift reaction at the sulfur covered MoS2 (1 0 0)surfaces, Mo-termination with 37.5% S coverage and S-termination with 50% S coverage using periodic slabs...... species HCOO formation is the surface CO2 reaction with H as a side reaction of CO2 desorption on S-termination with 50% S coverage. The formed HCOO species will react further with adsorbed hydrogen yielding H2COO followed by breaking its C-O bond to form the surface CH2O and O species....

Isotopes in oxidation reactions

International Nuclear Information System (INIS)

Stewart, R.

1976-01-01

The use of isotopes in the study of organic oxidation mechanisms is discussed. The help provided by tracer studies to demonstrate the two-equivalent path - hydride transfer, is illustrated by the examples of carbonium oxidants and the Wacker reaction. The role of kinetic isotope effects in the study of the scission of carbon-hydrogen bonds is illustrated by hydride abstraction, hydrogen atom abstraction, proton abstraction and quantum mechanical tunnelling. Isotopic studies on the oxidation of alcohols, carbonyl compounds, amines and hydrocarbons are discussed. The role of isotopes in the study of biochemical oxidation is illustrated with a discussion on nicotinamide and flavin coenzymes. (B.R.H.)

Serpentinization reaction pathways: implications for modeling approach

Energy Technology Data Exchange (ETDEWEB)

Janecky, D.R.

1986-01-01

Experimental seawater-peridotite reaction pathways to form serpentinites at 300/sup 0/C, 500 bars, can be accurately modeled using the EQ3/6 codes in conjunction with thermodynamic and kinetic data from the literature and unpublished compilations. These models provide both confirmation of experimental interpretations and more detailed insight into hydrothermal reaction processes within the oceanic crust. The accuracy of these models depends on careful evaluation of the aqueous speciation model, use of mineral compositions that closely reproduce compositions in the experiments, and definition of realistic reactive components in terms of composition, thermodynamic data, and reaction rates.

Nucleation path of helium bubbles in metals during irradiation

International Nuclear Information System (INIS)

Morishita, Kazunori

2008-01-01

Thermodynamical formalization is made for description of the nucleation and growth of helium bubbles in metals during irradiation. The proposed formalization is available or evaluating both microstructural changes in fusion first wall materials where helium is produced by (n, α) nuclear transmutation reactions, and those in fusion divertor materials where helium particles with low energy are directly implanted. Calculated nucleation barrier is significantly reduced by the presence of helium, showing that a helium bubble with an appropriate number of helium atoms depending on bubble size can nucleate without any large nucleation barriers, even at a condition where an empty void has very large nucleation barrier without helium. With the proposed thermodynamical formalization, the nucleation and growth process of helium bubbles in iron during irradiation is simulated by the kinetic Monte-Carlo (KMC) technique. It shows the nucleation path of a helium bubble on the (N He , N V ) space as functions of temperatures and the concentration of helium in the matrix, where N He and N V are the number of helium atoms and vacancies in the helium bubble, respectively. Bubble growth rates depend on the nucleation path and suggest that two different mechanisms operate for bubble growth: one is controlled by vacancy diffusion and the other is controlled by interstitial helium diffusion. (author)

Path integrals and geometry of trajectories

International Nuclear Information System (INIS)

Blau, M.; Keski-Vakkuri, E.; Niemi, A.J.

1990-01-01

A geometrical interpretation of path integrals is developed in the space of trajectories. This yields a supersymmetric formulation of a generic path integral, with the supersymmetry resembling the BRST supersymmetry of a first class constrained system. If the classical equation of motion is a Killing vector field in the space of trajectories, the supersymmetry localizes the path integral to classical trajectories and the WKB approximation becomes exact. This can be viewed as a path integral generalization of the Duistermaat-Heckman theorem, which states the conditions for the exactness of the WKB approximation for integrals in a compact phase space. (orig.)

Perfect discretization of path integrals

International Nuclear Information System (INIS)

Steinhaus, Sebastian

2012-01-01

In order to obtain a well-defined path integral one often employs discretizations. In the case of General Relativity these generically break diffeomorphism symmetry, which has severe consequences since these symmetries determine the dynamics of the corresponding system. In this article we consider the path integral of reparametrization invariant systems as a toy example and present an improvement procedure for the discretized propagator. Fixed points and convergence of the procedure are discussed. Furthermore we show that a reparametrization invariant path integral implies discretization independence and acts as a projector onto physical states.

Perfect discretization of path integrals

Science.gov (United States)

Steinhaus, Sebastian

2012-05-01

In order to obtain a well-defined path integral one often employs discretizations. In the case of General Relativity these generically break diffeomorphism symmetry, which has severe consequences since these symmetries determine the dynamics of the corresponding system. In this article we consider the path integral of reparametrization invariant systems as a toy example and present an improvement procedure for the discretized propagator. Fixed points and convergence of the procedure are discussed. Furthermore we show that a reparametrization invariant path integral implies discretization independence and acts as a projector onto physical states.

1D to 3D diffusion-reaction kinetics of defects in crystals

DEFF Research Database (Denmark)

Trinkaus, H.; Heinisch, H.L.; Barashev, A.V.

2002-01-01

Microstructural features evolving in crystalline solids from diffusion-reaction kinetics of mobile components depend crucially on the dimension of the underlying diffusion process which is commonly assumed to be three-dimensional (3D). In metals, irradiation-induced displacement cascades produce...... clusters of self-interstitials performing 1D diffusion. Changes between equivalent 1D diffusion paths and transversal diffusion result in diffusion-reaction kinetics between one and three dimensions. An analytical approach suggests a single-variable function (master curve) interpolating between the 1D...

Minimum Energy Pathways for Chemical Reactions

Science.gov (United States)

Walch, S. P.; Langhoff, S. R. (Technical Monitor)

1995-01-01

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives useful results for a number of chemically important systems. The talk will focus on a number of applications to reactions leading to NOx and soot formation in hydrocarbon combustion.

On Hilbert space of paths

International Nuclear Information System (INIS)

Exner, P.; Kolerov, G.I.

1980-01-01

A Hilbert space of paths, the elements of which are determined by trigonometric series, was proposed and used recently by Truman. This space is shown to consist precisely of all absolutely continuous paths ending in the origin with square-integrable derivatives

Tool path in torus tool CNC machining

Directory of Open Access Journals (Sweden)

XU Ying

2016-10-01

Full Text Available This paper is about tool path in torus tool CNC machining.The mathematical model of torus tool is established.The tool path planning algorithm is determined through calculation of the cutter location,boundary discretization,calculation of adjacent tool path and so on,according to the conversion formula,the cutter contact point will be converted to the cutter location point and then these points fit a toolpath.Lastly,the path planning algorithm is implemented by using Matlab programming.The cutter location points for torus tool are calculated by Matlab,and then fit these points to a toolpath.While using UG software,another tool path of free surface is simulated of the same data.It is drew compared the two tool paths that using torus tool is more efficient.

Path Creation

DEFF Research Database (Denmark)

Karnøe, Peter; Garud, Raghu

2012-01-01

This paper employs path creation as a lens to follow the emergence of the Danish wind turbine cluster. Supplier competencies, regulations, user preferences and a market for wind power did not pre-exist; all had to emerge in a tranformative manner involving multiple actors and artefacts. Competenc......This paper employs path creation as a lens to follow the emergence of the Danish wind turbine cluster. Supplier competencies, regulations, user preferences and a market for wind power did not pre-exist; all had to emerge in a tranformative manner involving multiple actors and artefacts....... Competencies emerged through processes and mechanisms such as co-creation that implicated multiple learning processes. The process was not an orderly linear one as emergent contingencies influenced the learning processes. An implication is that public policy to catalyse clusters cannot be based...

The Influence of Mixing in High Temperature Gas Phase Reactions

DEFF Research Database (Denmark)

Østberg, Martin

1996-01-01

by injection of NH3 with carrier gas into the flue gas. NH3 can react with NO and form N2, but a competing reaction path is the oxidation of NH3 to NO.The SNR process is briefly described and it is shown by chemical kinetic modelling that OH radicals under the present conditions will initiate the reaction......The objective of this thesis is to describe the mixing in high temperature gas phase reactions.The Selective Non-Catalytic Reduction of NOx (referred as the SNR process) using NH3 as reductant was chosen as reaction system. This in-furnace denitrification process is made at around 1200 - 1300 K...... diffusion. The SNR process is simulated using the mixing model and an empirical kinetic model based on laboratory experiments.A bench scale reactor set-up has been built using a natural gas burner to provide the main reaction gas. The set-up has been used to perform an experimental investigation...

How to solve path integrals in quantum mechanics

International Nuclear Information System (INIS)

Grosche, C.

1994-10-01

A systematic classification of Feynman path integrals in quantum mechanics is presented and a table of solvable path integrals is given which reflects the progress made during the last 15 years, including, of course, the main contributions since the invention of the path integral by Feynman in 1942. An outline of the general theory is given which will serve as a quick reference for solving path integrals. Explicit formulae for the so-called basic path integrals are presented on which our general scheme to classify and calculate path integrals in quantum mechanics is based. (orig.)

Path integrals for arbitrary canonical transformations

International Nuclear Information System (INIS)

Oliveira, L.A.R. de.

1980-01-01

Some aspects of the path integral formulation of quantum mechanics are studied. This formalism is generalized to arbitrary canonical transformations, by means of an association between path integral probalility amplitudes and classical generators of transformations, analogous to the usual Hamiltonian time development phase space expression. Such association turns out to be equivalent to the Weyl quantization rule, and it is also shown that this formalism furnishes a path integral representation for a Lie algebra of a given set of classical generators. Some physical considerations about the path integral quantization procedure and about the relationship between classical and quantum dynamical structures are also discussed. (Author) [pt

Stochastic simulation of enzyme-catalyzed reactions with disparate timescales.

Science.gov (United States)

Barik, Debashis; Paul, Mark R; Baumann, William T; Cao, Yang; Tyson, John J

2008-10-01

Many physiological characteristics of living cells are regulated by protein interaction networks. Because the total numbers of these protein species can be small, molecular noise can have significant effects on the dynamical properties of a regulatory network. Computing these stochastic effects is made difficult by the large timescale separations typical of protein interactions (e.g., complex formation may occur in fractions of a second, whereas catalytic conversions may take minutes). Exact stochastic simulation may be very inefficient under these circumstances, and methods for speeding up the simulation without sacrificing accuracy have been widely studied. We show that the "total quasi-steady-state approximation" for enzyme-catalyzed reactions provides a useful framework for efficient and accurate stochastic simulations. The method is applied to three examples: a simple enzyme-catalyzed reaction where enzyme and substrate have comparable abundances, a Goldbeter-Koshland switch, where a kinase and phosphatase regulate the phosphorylation state of a common substrate, and coupled Goldbeter-Koshland switches that exhibit bistability. Simulations based on the total quasi-steady-state approximation accurately capture the steady-state probability distributions of all components of these reaction networks. In many respects, the approximation also faithfully reproduces time-dependent aspects of the fluctuations. The method is accurate even under conditions of poor timescale separation.

Modeling σ-Bond Activations by Nickel(0) Beyond Common Approximations: How Accurately Can We Describe Closed-Shell Oxidative Addition Reactions Mediated by Low-Valent Late 3d Transition Metal?

Science.gov (United States)

Hu, Lianrui; Chen, Kejuan; Chen, Hui

2017-10-10

Accurate modelings of reactions involving 3d transition metals (TMs) are very challenging to both ab initio and DFT approaches. To gain more knowledge in this field, we herein explored typical σ-bond activations of H-H, C-H, C-Cl, and C-C bonds promoted by nickel(0), a low-valent late 3d TM. For the key parameters of activation energy (ΔE ‡ ) and reaction energy (ΔE R ) for these reactions, various issues related to the computational accuracy were systematically investigated. From the scrutiny of convergence issue with one-electron basis set, augmented (A) basis functions are found to be important, and the CCSD(T)/CBS level with complete basis set (CBS) limit extrapolation based on augmented double-ζ and triple-ζ basis pair (ADZ and ATZ), which produces deviations below 1 kcal/mol from the reference, is recommended for larger systems. As an alternative, the explicitly correlated F12 method can accelerate the basis set convergence further, especially after its CBS extrapolations. Thus, the CCSD(T)-F12/CBS(ADZ-ATZ) level with computational cost comparable to the conventional CCSD(T)/CBS(ADZ-ATZ) level, is found to reach the accuracy of the conventional CCSD(T)/A5Z level, which produces deviations below 0.5 kcal/mol from the reference, and is also highly recommendable. Scalar relativistic effects and 3s3p core-valence correlation are non-negligible for achieving chemical accuracy of around 1 kcal/mol. From the scrutiny of convergence issue with the N-electron basis set, in comparison with the reference CCSDTQ result, CCSD(T) is found to be able to calculate ΔE ‡ quite accurately, which is not true for the ΔE R calculations. Using highest-level CCSD(T) results of ΔE ‡ in this work as references, we tested 18 DFT methods and found that PBE0 and CAM-B3LYP are among the three best performing functionals, irrespective of DFT empirical dispersion correction. With empirical dispersion correction included, ωB97XD is also recommendable due to its improved

The COLIMA experiment on aerosol retention in containment leak paths under severe nuclear accidents

Energy Technology Data Exchange (ETDEWEB)

Parozzi, Flavio, E-mail: flavio.parozzi@rse-web.it [RSE, Power Generation Department, via Rubattino 54, I-20134 Milano (Italy); Caracciolo, Eduardo D.J., E-mail: eduardo.caracciolo@rse-web.it [RSE, Power Generation Department, via Rubattino 54, I-20134 Milano (Italy); Journeau, Christophe, E-mail: christophe.journeau@cea.fr [CEA Cadarache (France); Piluso, Pascal, E-mail: pascal.piluso@cea.fr [CEA Cadarache (France)

2013-08-15

Highlights: ► Experiment investigating aerosol retention within concrete containment cracks under nuclear severe accident conditions. ► Provided representative conditions of the aerosols suspended inside the containment of PWRs under a severe accident. ► Prototypical aerosol particles generated with a thermite reaction and transported through the crack sample reproducing surface characteristics, temperature, pressure drop and gas leakage. ► The results indicate the significant retention due to zig-zag path. -- Abstract: CEA and RSE managed an experimental research concerning the investigation of aerosol retention within concrete containment cracks under severe accident conditions. The main experiment was carried out in November 2008 with aerosol generated from the COLIMA facility and a sample of cracked concrete with defined geometric characteristics manufactured by RSE. The facility provided representative conditions of the aerosols suspended inside the containment of PWRs under a severe accident. Prototypical aerosol particles were generated with a thermite reaction and transported through the crack sample, where surface characteristics, temperature, pressure drop and gas leakage were properly reproduced. The paper describes the approach adopted for the preparation of the cracked concrete sample and the dimensioning of the experimental apparatus, the test procedure and the measured parameters. The preliminary results, obtained from this single test, are also discussed in the light of the present knowledge about aerosol phenomena and the theoretical analyses of particle behaviour with the crack path.

Fluctuation-Induced Pattern Formation in a Surface Reaction

DEFF Research Database (Denmark)

Starke, Jens; Reichert, Christian; Eiswirth, Markus

2006-01-01

Spontaneous nucleation, pulse formation, and propagation failure have been observed experimentally in CO oxidation on Pt(110) at intermediate pressures ($\\approx 10^{-2}$mbar). This phenomenon can be reproduced with a stochastic model which includes temperature effects. Nucleation occurs randomly...... due to fluctuations in the reaction processes, whereas the subsequent damping out essentially follows the deterministic path. Conditions for the occurence of stochastic effects in the pattern formation during CO oxidation on Pt are discussed....

Substructuring of multibody systems for numerical transfer path analysis in internal combustion engines

Science.gov (United States)

Acri, Antonio; Offner, Guenter; Nijman, Eugene; Rejlek, Jan

2016-10-01

Noise legislations and the increasing customer demands determine the Noise Vibration and Harshness (NVH) development of modern commercial vehicles. In order to meet the stringent legislative requirements for the vehicle noise emission, exact knowledge of all vehicle noise sources and their acoustic behavior is required. Transfer path analysis (TPA) is a fairly well established technique for estimating and ranking individual low-frequency noise or vibration contributions via the different transmission paths. Transmission paths from different sources to target points of interest and their contributions can be analyzed by applying TPA. This technique is applied on test measurements, which can only be available on prototypes, at the end of the designing process. In order to overcome the limits of TPA, a numerical transfer path analysis methodology based on the substructuring of a multibody system is proposed in this paper. Being based on numerical simulation, this methodology can be performed starting from the first steps of the designing process. The main target of the proposed methodology is to get information of noise sources contributions of a dynamic system considering the possibility to have multiple forces contemporary acting on the system. The contributions of these forces are investigated with particular focus on distribute or moving forces. In this paper, the mathematical basics of the proposed methodology and its advantages in comparison with TPA will be discussed. Then, a dynamic system is investigated with a combination of two methods. Being based on the dynamic substructuring (DS) of the investigated model, the methodology proposed requires the evaluation of the contact forces at interfaces, which are computed with a flexible multi-body dynamic (FMBD) simulation. Then, the structure-borne noise paths are computed with the wave based method (WBM). As an example application a 4-cylinder engine is investigated and the proposed methodology is applied on the

Many-body treatment of subbarrier fusion reactions

Energy Technology Data Exchange (ETDEWEB)

Iwamoto, Akira; Kondratyev, V. [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Bonasera, A.

1998-07-01

The subbarrier fusion of heavy-ions at energies around the Coulomb barrier is studied by using semiclassical mean-field theory. The paths connecting entrance and exit subbarrier fusion reaction channels are found by incorporating the Wick transformation into the mean-field kinetic equation. The polarization and deformation of nuclei is shown to lower the barrier height. It is demonstrated that preequilibrium nucleon exchange in classically forbidden region gives rise to the nonlocal effects lowering the effective barrier further at small relative distance. (author)

Path probability distribution of stochastic motion of non dissipative systems: a classical analog of Feynman factor of path integral

International Nuclear Information System (INIS)

Lin, T.L.; Wang, R.; Bi, W.P.; El Kaabouchi, A.; Pujos, C.; Calvayrac, F.; Wang, Q.A.

2013-01-01

We investigate, by numerical simulation, the path probability of non dissipative mechanical systems undergoing stochastic motion. The aim is to search for the relationship between this probability and the usual mechanical action. The model of simulation is a one-dimensional particle subject to conservative force and Gaussian random displacement. The probability that a sample path between two fixed points is taken is computed from the number of particles moving along this path, an output of the simulation, divided by the total number of particles arriving at the final point. It is found that the path probability decays exponentially with increasing action of the sample paths. The decay rate increases with decreasing randomness. This result supports the existence of a classical analog of the Feynman factor in the path integral formulation of quantum mechanics for Hamiltonian systems

Accurate measurements of neutron activation cross sections

International Nuclear Information System (INIS)

Semkova, V.

1999-01-01

The applications of some recent achievements of neutron activation method on high intensity neutron sources are considered from the view point of associated errors of cross sections data for neutron induced reaction. The important corrections in -y-spectrometry insuring precise determination of the induced radioactivity, methods for accurate determination of the energy and flux density of neutrons, produced by different sources, and investigations of deuterium beam composition are considered as factors determining the precision of the experimental data. The influence of the ion beam composition on the mean energy of neutrons has been investigated by measurement of the energy of neutrons induced by different magnetically analysed deuterium ion groups. Zr/Nb method for experimental determination of the neutron energy in the 13-15 MeV energy range allows to measure energy of neutrons from D-T reaction with uncertainty of 50 keV. Flux density spectra from D(d,n) E d = 9.53 MeV and Be(d,n) E d = 9.72 MeV are measured by PHRS and foil activation method. Future applications of the activation method on NG-12 are discussed. (author)

Path Integral Formulation of Anomalous Diffusion Processes

OpenAIRE

Friedrich, Rudolf; Eule, Stephan

2011-01-01

We present the path integral formulation of a broad class of generalized diffusion processes. Employing the path integral we derive exact expressions for the path probability densities and joint probability distributions for the class of processes under consideration. We show that Continuous Time Random Walks (CTRWs) are included in our framework. A closed expression for the path probability distribution of CTRWs is found in terms of their waiting time distribution as the solution of a Dyson ...

Strategic Team AI Path Plans: Probabilistic Pathfinding

Directory of Open Access Journals (Sweden)

Tng C. H. John

2008-01-01

Full Text Available This paper proposes a novel method to generate strategic team AI pathfinding plans for computer games and simulations using probabilistic pathfinding. This method is inspired by genetic algorithms (Russell and Norvig, 2002, in that, a fitness function is used to test the quality of the path plans. The method generates high-quality path plans by eliminating the low-quality ones. The path plans are generated by probabilistic pathfinding, and the elimination is done by a fitness test of the path plans. This path plan generation method has the ability to generate variation or different high-quality paths, which is desired for games to increase replay values. This work is an extension of our earlier work on team AI: probabilistic pathfinding (John et al., 2006. We explore ways to combine probabilistic pathfinding and genetic algorithm to create a new method to generate strategic team AI pathfinding plans.

Mode-specific tunneling using the Qim path: theory and an application to full-dimensional malonaldehyde.

Science.gov (United States)

Wang, Yimin; Bowman, Joel M

2013-10-21

We present a theory of mode-specific tunneling that makes use of the general tunneling path along the imaginary-frequency normal mode of the saddle point, Qim, and the associated relaxed potential, V(Qim) [Y. Wang and J. M. Bowman, J. Chem. Phys. 129, 121103 (2008)]. The novel aspect of the theory is the projection of the normal modes of a minimum onto the Qim path and the determination of turning points on V(Qim). From that projection, the change in tunneling upon mode excitation can be calculated. If the projection is zero, no enhancement of tunneling is predicted. In that case vibrationally adiabatic (VA) theory could apply. However, if the projection is large then VA theory is not applicable. The approach is applied to mode-specific tunneling in full-dimensional malonaldehyde, using an accurate full-dimensional potential energy surface. Results are in semi-quantitative agreement with experiment for modes that show large enhancement of the tunneling, relative to the ground state tunneling splitting. For the six out-of-plane modes, which have zero projection on the planar Qim path, VA theory does apply, and results from that theory agree qualitatively and even semi-quantitatively with experiment. We also verify the failure of simple VA theory for modes that show large enhancement of tunneling.

Two Generations of Path Dependence

DEFF Research Database (Denmark)

Madsen, Mogens Ove

  Even if there is no fully articulated and generally accepted theory of Path Dependence it has eagerly been taken up across a wide range of social sciences - primarily coming from economics. Path Dependence is most of all a metaphor that offers reason to believe, that some political, social...

Partial Path Column Generation for the ESPPRC

DEFF Research Database (Denmark)

Jepsen, Mads Kehlet; Petersen, Bjørn

This talk introduces a decomposition of the Elementary Shortest Path Problem with Resource Constraints(ESPPRC), where the path is combined by smaller sub paths. We show computational result by comparing different approaches for the decomposition and compare the best of these with existing algorit...

Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions

DEFF Research Database (Denmark)

Bonomo, Silvia; Jorgensen, Flemming Steen; Olsen, Lars

2017-01-01

Cytochrome P450 17A1 (CYP17A1) catalyzes C17 hydroxylation of pregnenolone and progesterone and the subsequent C17–C20 bond cleavage (lyase reaction) to form androgen precursors. Compound I (Cpd I) and peroxo anion (POA) are the heme-reactive species underlying the two reactions. We have characte...... the concept that the selectivity of the steroidogenic CYPs is ruled by direct interactions with the enzyme, in contrast to the selectivity of drug-metabolizing CYPs, where the reactivity of the substrates dominates....... characterized the reaction path for both the hydroxylase and lyase reactions using density functional theory (DFT) calculations and the enzyme–substrate interactions by molecular dynamics (MD) simulations. Activation barriers for positions subject to hydroxylase reaction have values close to each other and span...

Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory.

Science.gov (United States)

Tiwari, Ambuj; Ensing, Bernd

2016-12-22

Outer sphere electron transfer between two ions in aqueous solution is a rare event on the time scale of first principles molecular dynamics simulations. We have used transition path sampling to generate an ensemble of reactive trajectories of the self-exchange reaction between a pair of Ru 2+ and Ru 3+ ions in water. To distinguish between the reactant and product states, we use as an order parameter the position of the maximally localised Wannier center associated with the transferring electron. This allows us to align the trajectories with respect to the moment of barrier crossing and compute statistical averages over the path ensemble. We compare our order parameter with two typical reaction coordinates used in applications of Marcus theory of electron transfer: the vertical gap energy and the solvent electrostatic potential at the ions.

Scaling Hydrologic Exchange Flows and Biogeochemical Reactions from Bedforms to Basins

Science.gov (United States)

Harvey, J. W.; Gomez-Velez, J. D.

2015-12-01

River water moves in and out of the main channel along pathways that are perpendicular to the channel's main axis that flow across or beneath the ground surface. These hydrologic exchange flows (HEFs) are difficult to measure, yet no less important than a river's downstream flow, or exchanges with the atmosphere and deeper groundwater (Harvey and Gooseff, 2015, WRR). There are very few comprehensive investigations of exchange fluxes to understand patterns with river size and relative importance of specific types of exchanges. We used the physically based model NEXSS to simulate multiple scales of hyporheic flow and their cumulative effects on solute reaction in large basins (on the order of Chesapeake Bay basin or larger). Our goal was to explain where and when particular types of hyporheic flow are important in enhancing key biogeochemical reactions, such as organic carbon respiration and denitrification. Results demonstrate that hyporheic flux (expressed per unit area of streambed) varies surprisingly little across the continuum of first-order streams to eighth-order rivers, and vertical exchange beneath small bedforms dominates in comparison with lateral flow beneath gravel bars and meanders. Also, the river's entire volume is exchanged many times with hyporheic flow within a basin, and the turnover length (after one entire river volume is exchanged) is strongly influenced by hydrogeomorphic differences between physiographic regions as well as by river size. The cumulative effects on biogeochemical reactions were assessed using a the reaction significance factor, RSF, which computes the cumulative potential for hyporheic reactions using a dimensionless index that balances reaction progress in a single hyporheic flow path against overall processing efficiency of river turnover through hyporheic flow paths of that type. Reaction significance appears to be strongly dominated by hydrologic factors rather than biogeochemical factors, and seems to be dominated by

Resonant elastic scattering of {sup 15}O and a new reaction path in the CNO cycle; Spectroscopie par diffusion elastique resonante d' {sup 15}O et nouveau chemin de reaction dans le cycle CNO

Energy Technology Data Exchange (ETDEWEB)

Stefan, Gheorghe Iulian [Ecole doctorale SIMEM, U.F.R. Sciences, Universite de Caen Basse-Normandie, 14032 Caen Cedex (France)

2006-12-15

This work presents a very accurate experimental method based on radioactive beams for the study of the spectroscopical properties of unbound states. It makes use of inverse kinematical elastic scattering of the ions of an radioactive beam from a target of stable nuclei. An application of the method for the study of radioactive nuclei of astrophysical interests is given, namely of {sup 19}Ne and {sup 16}F nuclei. It is shown that on the basis of the properties of proton-emitting unbound levels of {sup 19}Ne one can develop a method of experimental study of nova explosions. It is based on observation of gamma emissions following the gamma decays of the radionuclides generated in the explosion. The most interesting radioactive nucleus involved in this process is {sup 18}F the yield of which depends strongly on the rate of {sup 18}F(p,{alpha}){sup 15}O reaction. This yield depends in turn of the properties of the states of the ({sup 18}F + p) compound nucleus, i.e. the {sup 19}Ne nucleus. In addition it was studied the unbound {sup 16}F nucleus also of astrophysical significance in {sup 15}O rich environment. Since {sup 16}F is an unbound nucleus the reaction of {sup 15}O with protons, although abundant in most astrophysical media, appears to be negligible. Thus the question that was posed was whether the exotic {sup 15}O(p,{beta}{sup +}){sup 16}O resonant reaction acquires some importance in various astrophysical media. In this work one describes a novel approach to study the reaction mechanisms which could change drastically the role of non-bound nuclei in stellar processes. One implies this mechanism to the processes (p,{gamma})({beta}){sup +} and (p,{gamma}) (p,{gamma}) within {sup 15}O rich media. The experimental studies of the {sup 19}Ne and {sup 16}F were carried out with a radioactive beam of {sup 15}O ions of very low energy produced by SPIRAL at GANIL. To improve the energy resolution thin targets were used with a 0 angle of observation relative to the beam

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

Science.gov (United States)

Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

2014-03-11

While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

Corrosion of path A PCA and 12 Cr-1 MoVW steel in thermally convective lithium

International Nuclear Information System (INIS)

Tortorelli, P.F.; DeVan, J.H.

1984-01-01

Exposure of path A PCA alloys to thermally convective lithium for 6700 h at 600 and 570 0 C resulted in corrosion reactions that were similar to what is observed for other austenitic alloys exposed under similar conditions. It corroded more rapidly than type 316 stainless steel, and the presence of nitride stringers in PCA did not affect the measured weight losses. Consideration of the weight change and surface analysis data for 12 Cr-1 MoVW steel exposed to thermally convective lithium between 500 and 350 0 C for 10,088 h revealed that reactions with carbon and nitrogen were probably the principal corrosion processes for this alloy in this temperature range. Corrosion was not severe

Path integration on hyperbolic spaces

Energy Technology Data Exchange (ETDEWEB)

Grosche, C [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik

1991-11-01

Quantum mechanics on the hyperbolic spaces of rank one is discussed by path integration technique. Hyperbolic spaces are multi-dimensional generalisation of the hyperbolic plane, i.e. the Poincare upper half-plane endowed with a hyperbolic geometry. We evalute the path integral on S{sub 1} {approx equal} SO (n,1)/SO(n) and S{sub 2} {approx equal} SU(n,1)/S(U(1) x U(n)) in a particular coordinate system, yielding explicitly the wave-functions and the energy spectrum. Futhermore we can exploit a general property of all these spaces, namely that they can be parametrized by a pseudopolar coordinate system. This allows a separation in path integration over spheres and an additional path integration over the remaining hyperbolic coordinate, yielding effectively a path integral for a modified Poeschl-Teller potential. Only continuous spectra can exist in all the cases. For all the hyperbolic spaces of rank one we find a general formula for the largest lower bound (zero-point energy) of the spectrum which is given by E{sub O} = h{sup 2} /8m(m{sub {alpha}} +2m{sub 2} {alpha}){sup 2} (m {alpha} and m{sub 2}{alpha} denote the dimension of the root subspace corresponding to the roots {alpha} and 2{alpha}, respectively). I also discuss the case, where a constant magnetic field on H{sup n} is incorporated. (orig.).

Path integration on hyperbolic spaces

International Nuclear Information System (INIS)

Grosche, C.

1991-11-01

Quantum mechanics on the hyperbolic spaces of rank one is discussed by path integration technique. Hyperbolic spaces are multi-dimensional generalisation of the hyperbolic plane, i.e. the Poincare upper half-plane endowed with a hyperbolic geometry. We evalute the path integral on S 1 ≅ SO (n,1)/SO(n) and S 2 ≅ SU(n,1)/S[U(1) x U(n)] in a particular coordinate system, yielding explicitly the wave-functions and the energy spectrum. Futhermore we can exploit a general property of all these spaces, namely that they can be parametrized by a pseudopolar coordinate system. This allows a separation in path integration over spheres and an additional path integration over the remaining hyperbolic coordinate, yielding effectively a path integral for a modified Poeschl-Teller potential. Only continuous spectra can exist in all the cases. For all the hyperbolic spaces of rank one we find a general formula for the largest lower bound (zero-point energy) of the spectrum which is given by E O = h 2 /8m(m α +2m 2 α) 2 (m α and m 2 α denote the dimension of the root subspace corresponding to the roots α and 2α, respectively). I also discuss the case, where a constant magnetic field on H n is incorporated. (orig.)

Reaction Wheel Disturbance Model Extraction Software - RWDMES

Science.gov (United States)

Blaurock, Carl

2009-01-01

The RWDMES is a tool for modeling the disturbances imparted on spacecraft by spinning reaction wheels. Reaction wheels are usually the largest disturbance source on a precision pointing spacecraft, and can be the dominating source of pointing error. Accurate knowledge of the disturbance environment is critical to accurate prediction of the pointing performance. In the past, it has been difficult to extract an accurate wheel disturbance model since the forcing mechanisms are difficult to model physically, and the forcing amplitudes are filtered by the dynamics of the reaction wheel. RWDMES captures the wheel-induced disturbances using a hybrid physical/empirical model that is extracted directly from measured forcing data. The empirical models capture the tonal forces that occur at harmonics of the spin rate, and the broadband forces that arise from random effects. The empirical forcing functions are filtered by a physical model of the wheel structure that includes spin-rate-dependent moments (gyroscopic terms). The resulting hybrid model creates a highly accurate prediction of wheel-induced forces. It accounts for variation in disturbance frequency, as well as the shifts in structural amplification by the whirl modes, as the spin rate changes. This software provides a point-and-click environment for producing accurate models with minimal user effort. Where conventional approaches may take weeks to produce a model of variable quality, RWDMES can create a demonstrably high accuracy model in two hours. The software consists of a graphical user interface (GUI) that enables the user to specify all analysis parameters, to evaluate analysis results and to iteratively refine the model. Underlying algorithms automatically extract disturbance harmonics, initialize and tune harmonic models, and initialize and tune broadband noise models. The component steps are described in the RWDMES user s guide and include: converting time domain data to waterfall PSDs (power spectral

Improved initial guess for minimum energy path calculations

International Nuclear Information System (INIS)

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

2014-01-01

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

Spallation reactions - physics and applications

International Nuclear Information System (INIS)

Kelic, A.; Ricciardi, M.; Schmidt, K-H.

2009-01-01

-nucleon collisions with an intra-nuclear-cascade code. Most of the a lient features observed in the residual nuclide distributions are determined by the later de-excitation stage of the reaction due to the different possible de-excitation paths like evaporation of nucleons, light charged particles and intermediate mass fragments, fission and multi-fragmentation

Reactivity of NO with small transition metal clusters II. Possible reaction mechanisms

International Nuclear Information System (INIS)

Martinez, A.; Vela, A.; Robles, J.

1994-01-01

Through extended Huckel (EHMO) calculations, we followed six possible reaction paths for the formation of Co 2 NO'+ and co 4 NO'+, whose stable structures were discussed in the previous paper of this series. The adduct formation enthalpy (DELTA h f ) and the global hardness (n) have been calculated in order to establish the more probable structures and the more probable routes of reaction for the chemisorption of NO on Co'+ x (x=2-4). It is shown that the maximum hardness principle, at the EHMO level, produces more realistic geometries. (Author) 11 refs

Discrete sensors distribution for accurate plantar pressure analyses.

Science.gov (United States)

Claverie, Laetitia; Ille, Anne; Moretto, Pierre

2016-12-01

The aim of this study was to determine the distribution of discrete sensors under the footprint for accurate plantar pressure analyses. For this purpose, two different sensor layouts have been tested and compared, to determine which was the most accurate to monitor plantar pressure with wireless devices in research and/or clinical practice. Ten healthy volunteers participated in the study (age range: 23-58 years). The barycenter of pressures (BoP) determined from the plantar pressure system (W-inshoe®) was compared to the center of pressures (CoP) determined from a force platform (AMTI) in the medial-lateral (ML) and anterior-posterior (AP) directions. Then, the vertical ground reaction force (vGRF) obtained from both W-inshoe® and force platform was compared for both layouts for each subject. The BoP and vGRF determined from the plantar pressure system data showed good correlation (SCC) with those determined from the force platform data, notably for the second sensor organization (ML SCC= 0.95; AP SCC=0.99; vGRF SCC=0.91). The study demonstrates that an adjusted placement of removable sensors is key to accurate plantar pressure analyses. These results are promising for a plantar pressure recording outside clinical or laboratory settings, for long time monitoring, real time feedback or for whatever activity requiring a low-cost system. Copyright © 2016 IPEM. Published by Elsevier Ltd. All rights reserved.

Path Integration on the Upper Half-Plane

OpenAIRE

Reijiro, KUBO; Research Institute for Theoretical Physics Hiroshima University

1987-01-01

Feynman's path integral is considered on the Poincare upper half-plane. It is shown that the fundamental solution to the heat equation ∂f/∂t=Δ_Hf can be expressed in terms of a path integral. A simple relation between the path integral and the Selberg trace formula is discussed briefly.

Pedestrian paths: why path-dependence theory leaves health policy analysis lost in space.

Science.gov (United States)

Brown, Lawrence D

2010-08-01

Path dependence, a model first advanced to explain puzzles in the diffusion of technology, has lately won allegiance among analysts of the politics of public policy, including health care policy. Though the central premise of the model--that past events and decisions shape options for innovation in the present and future--is indisputable (indeed path dependence is, so to speak, too shallow to be false), the approach, at least as applied to health policy, suffers from ambiguities that undercut its claims to illuminate policy projects such as managed care, on which this article focuses. Because path dependence adds little more than marginal value to familiar images of the politics of policy--incrementalism, for one--analysts might do well to put it on the back burner and pursue instead "thick descriptions" that help them to distinguish different degrees of openness to exogenous change among diverse policy arenas.

The Thinnest Path Problem

Science.gov (United States)

2016-07-22

be reduced to TP in -D UDH for any . We then show that the 2-D disk hypergraph constructed in the proof of Theorem 1 can be modified to an exposed...transmission range that induces hy- peredge , i.e., (3) GAO et al.: THINNEST PATH PROBLEM 1181 Theorem 5 shows that the covered area of the path...representation of (the two hyperedges rooted at from the example given in Fig. 6 are illustrated in green and blue, respectively). step, we show in this

Simultaneous determination of sample thickness, tilt, and electron mean free path using tomographic tilt images based on Beer-Lambert law.

Science.gov (United States)

Yan, Rui; Edwards, Thomas J; Pankratz, Logan M; Kuhn, Richard J; Lanman, Jason K; Liu, Jun; Jiang, Wen

2015-11-01

Cryo-electron tomography (cryo-ET) is an emerging technique that can elucidate the architecture of macromolecular complexes and cellular ultrastructure in a near-native state. Some important sample parameters, such as thickness and tilt, are needed for 3-D reconstruction. However, these parameters can currently only be determined using trial 3-D reconstructions. Accurate electron mean free path plays a significant role in modeling image formation process essential for simulation of electron microscopy images and model-based iterative 3-D reconstruction methods; however, their values are voltage and sample dependent and have only been experimentally measured for a limited number of sample conditions. Here, we report a computational method, tomoThickness, based on the Beer-Lambert law, to simultaneously determine the sample thickness, tilt and electron inelastic mean free path by solving an overdetermined nonlinear least square optimization problem utilizing the strong constraints of tilt relationships. The method has been extensively tested with both stained and cryo datasets. The fitted electron mean free paths are consistent with reported experimental measurements. The accurate thickness estimation eliminates the need for a generous assignment of Z-dimension size of the tomogram. Interestingly, we have also found that nearly all samples are a few degrees tilted relative to the electron beam. Compensation of the intrinsic sample tilt can result in horizontal structure and reduced Z-dimension of tomograms. Our fast, pre-reconstruction method can thus provide important sample parameters that can help improve performance of tomographic reconstruction of a wide range of samples. Copyright © 2015 Elsevier Inc. All rights reserved.

Curvature-Continuous 3D Path-Planning Using QPMI Method

Directory of Open Access Journals (Sweden)

Seong-Ryong Chang

2015-06-01

Full Text Available It is impossible to achieve vertex movement and rapid velocity control in aerial robots and aerial vehicles because of momentum from the air. A continuous-curvature path ensures such robots and vehicles can fly with stable and continuous movements. General continuous path-planning methods use spline interpolation, for example B-spline and Bézier curves. However, these methods cannot be directly applied to continuous path planning in a 3D space. These methods use a subset of the waypoints to decide curvature and some waypoints are not included in the planned path. This paper proposes a method for constructing a curvature-continuous path in 3D space that includes every waypoint. The movements in each axis, x, y and z, are separated by the parameter u. Waypoint groups are formed, each with its own continuous path derived using quadratic polynomial interpolation. The membership function then combines each continuous path into one continuous path. The continuity of the path is verified and the curvature-continuous path is produced using the proposed method.

N-nitrosodimethylamine (NDMA) as a product of potassium permanganate reaction with aqueous solutions of dimethylamine (DMA).

Science.gov (United States)

Andrzejewski, Przemysław; Nawrocki, Jacek

2009-03-01

The reactivity of permanganate with dimethylamine, as possible path of NDMA formation, has been investigated. The results have shown that potassium permanganate reaction with aqueous solutions of dimethylamine (DMA) leads to the formation of N-nitrosodimethylamine (NDMA). The contact time, the molar ratio of permanganate and DMA, pH and presence of nitrite are the key factors influencing the efficiency of NDMA formation. Significant conversion rates of DMA to NDMA were observed only for the high doses of permanganate, which were many times higher than those typically used in water treatment. This reaction however is of importance for water treatment technology, since it shows the possibility of NDMA formation as a result of oxidation of DMA. It is likely that nitrosation is the main path of the reaction. An important role of MnO2 suspension, formed as a result of permanganate reduction in NDMA formation is emphasized. Significant influence of MnO2 suspension on NDMA formation should draw our attention to the potential impact of MnO2 activated filtration beds on NDMA formation.

Path integration on the upper half-plane

International Nuclear Information System (INIS)

Kubo, Reijiro.

1987-06-01

Feynman's path integral is considered on the Poincare upper half-plane. It is shown that the fundamental solution to the heat equation δf/δt = Δ H f can be expressed in terms of a path integral. A simple relation between the path integral and the Selberg trace formula is discussed briefly. (author)

Chromatic roots and hamiltonian paths

DEFF Research Database (Denmark)

Thomassen, Carsten

2000-01-01

We present a new connection between colorings and hamiltonian paths: If the chromatic polynomial of a graph has a noninteger root less than or equal to t(n) = 2/3 + 1/3 (3)root (26 + 6 root (33)) + 1/3 (3)root (26 - 6 root (33)) = 1.29559.... then the graph has no hamiltonian path. This result...

Hybrid Multilevel Monte Carlo Simulation of Stochastic Reaction Networks

KAUST Repository

Moraes, Alvaro

2015-01-07

Stochastic reaction networks (SRNs) is a class of continuous-time Markov chains intended to describe, from the kinetic point of view, the time-evolution of chemical systems in which molecules of different chemical species undergo a finite set of reaction channels. This talk is based on articles [4, 5, 6], where we are interested in the following problem: given a SRN, X, defined though its set of reaction channels, and its initial state, x0, estimate E (g(X(T))); that is, the expected value of a scalar observable, g, of the process, X, at a fixed time, T. This problem lead us to define a series of Monte Carlo estimators, M, such that, with high probability can produce values close to the quantity of interest, E (g(X(T))). More specifically, given a user-selected tolerance, TOL, and a small confidence level, η, find an estimator, M, based on approximate sampled paths of X, such that, P (|E (g(X(T))) − M| ≤ TOL) ≥ 1 − η; even more, we want to achieve this objective with near optimal computational work. We first introduce a hybrid path-simulation scheme based on the well-known stochastic simulation algorithm (SSA)[3] and the tau-leap method [2]. Then, we introduce a Multilevel Monte Carlo strategy that allows us to achieve a computational complexity of order O(T OL−2), this is the same computational complexity as in an exact method but with a smaller constant. We provide numerical examples to show our results.

Path diversity improves the identification of influential spreaders

Science.gov (United States)

Chen, Duan-Bing; Xiao, Rui; Zeng, An; Zhang, Yi-Cheng

2013-12-01

Identifying influential spreaders in complex networks is a crucial problem which relates to wide applications. Many methods based on the global information such as K-shell and PageRank have been applied to rank spreaders. However, most of the related previous works overwhelmingly focus on the number of paths for propagation, while whether the paths are diverse enough is usually overlooked. Generally, the spreading ability of a node might not be strong if its propagation depends on one or two paths while the other paths are dead ends. In this letter, we introduced the concept of path diversity and find that it can largely improve the ranking accuracy. We further propose a local method combining the information of path number and path diversity to identify influential nodes in complex networks. This method is shown to outperform many well-known methods in both undirected and directed networks. Moreover, the efficiency of our method makes it possible to apply it to very large systems.

Electron Inelastic-Mean-Free-Path Database

Science.gov (United States)

SRD 71 NIST Electron Inelastic-Mean-Free-Path Database (PC database, no charge)   This database provides values of electron inelastic mean free paths (IMFPs) for use in quantitative surface analyses by AES and XPS.

Back-reactions, short-circuits, leaks and other energy wasteful reactions in biological electron transfer: redox tuning to survive life in O(2).

Science.gov (United States)

Rutherford, A William; Osyczka, Artur; Rappaport, Fabrice

2012-03-09

The energy-converting redox enzymes perform productive reactions efficiently despite the involvement of high energy intermediates in their catalytic cycles. This is achieved by kinetic control: with forward reactions being faster than competing, energy-wasteful reactions. This requires appropriate cofactor spacing, driving forces and reorganizational energies. These features evolved in ancestral enzymes in a low O(2) environment. When O(2) appeared, energy-converting enzymes had to deal with its troublesome chemistry. Various protective mechanisms duly evolved that are not directly related to the enzymes' principal redox roles. These protective mechanisms involve fine-tuning of reduction potentials, switching of pathways and the use of short circuits, back-reactions and side-paths, all of which compromise efficiency. This energetic loss is worth it since it minimises damage from reactive derivatives of O(2) and thus gives the organism a better chance of survival. We examine photosynthetic reaction centres, bc(1) and b(6)f complexes from this view point. In particular, the evolution of the heterodimeric PSI from its homodimeric ancestors is explained as providing a protective back-reaction pathway. This "sacrifice-of-efficiency-for-protection" concept should be generally applicable to bioenergetic enzymes in aerobic environments. Copyright © 2012 Federation of European Biochemical Societies. All rights reserved.

Hanford spent nuclear fuel project recommended path forward, volume III: Alternatives and path forward evaluation supporting documentation

International Nuclear Information System (INIS)

Fulton, J.C.

1994-10-01

Volume I of the Hanford Spent Nuclear Fuel Project - Recommended Path Forward constitutes an aggressive series of projects to construct and operate systems and facilities to safely retrieve, package, transport, process, and store K Basins fuel and sludge. Volume II provided a comparative evaluation of four Alternatives for the Path Forward and an evaluation for the Recommended Path Forward. Although Volume II contained extensive appendices, six supporting documents have been compiled in Volume III to provide additional background for Volume II

Understanding and applying open-path optical sensing data

Science.gov (United States)

Virag, Peter; Kricks, Robert J.

1999-02-01

During the last 10 years, open-path air monitors have evolved to yield reliable and effective measurements of single and multiple compounds on a real-time basis. To many individuals within the optical remote sensing community, the attributes of open-path and its the potential uses seem unlimited. Then why has the market has been stagnant for the last few years? The reason may center on how open-path information is applied and how well the end user understands that information. We constantly try to compare open-path data to risk/health or safety levels that are based for use at a single point and for a specific averaging period often far longer than a typical open-path data point. Often this approach is perceived as putting a square peg in a round hole. This perception may be well founded, as open-path data at times may need to go through extensive data manipulation and assumptions before it can be applied. This paper will review pervious open-path monitoring programs and their success in applying the data collected. We will also look at how open-path data is being currently used, some previous pitfalls in data use, alternate methods of data interpretation, and how open-path data can be best practically applied to fit current needs.

Unusual bond paths in organolithium compounds

International Nuclear Information System (INIS)

Bachrach, S.M.; Ritchie, J.P.

1986-01-01

We have applied the topological method to a number of organolithium compounds. The wavefunctions were determined with GAUSSIAN-82 using 3-21G basis set and fully optimized geometries. Gradient paths were obtained using the RHODER package and critical points were located using EXTREME. These results indicate the unusual nature of organolithium compounds. The strange bond paths arise mainly from the ionic nature of the C-Li interaction. We suggest that the term ''bond path'' may best be suited for covalent bonds. 4 figs., 1 tab

Two-path plasmonic interferometer with integrated detector

Science.gov (United States)

Dyer, Gregory Conrad; Shaner, Eric A.; Aizin, Gregory

2016-03-29

An electrically tunable terahertz two-path plasmonic interferometer with an integrated detection element can down convert a terahertz field to a rectified DC signal. The integrated detector utilizes a resonant plasmonic homodyne mixing mechanism that measures the component of the plasma waves in-phase with an excitation field that functions as the local oscillator in the mixer. The plasmonic interferometer comprises two independently tuned electrical paths. The plasmonic interferometer enables a spectrometer-on-a-chip where the tuning of electrical path length plays an analogous role to that of physical path length in macroscopic Fourier transform interferometers.

Nuclear structure effects on calculated fast neutron reaction cross sections

International Nuclear Information System (INIS)

Avrigeanu, V.

1992-01-01

The importance of accurate low-lying level schemes for reaction cross section calculation and need for microscopically calculated levels are proved with reference to fast neutron induced reactions in the A = 50 atomic mass range. The uses of the discrete levels both for normalization of phenomenological level density approaches and within Hauser-Feshbach calculations are discussed in this respect. (Author)

Activation pathways taking place at molecular copper precatalysts for the oxygen evolution reaction

NARCIS (Netherlands)

van der Ham, C.J.M.; Işık, F.; Verhoeven, T.W.G.M.; Niemantsverdriet, J.W.; Hetterscheid, D.G.H.

2017-01-01

The activation processes of [CuII(bdmpza)2] in the water oxidation reaction were investigated using cyclic voltammetry and chronoamperometry. Two different paths wherein CuO is formed were distinguished. [CuII(bdmpza)2] can be oxidized at high potentials to form CuO, which was observed by a slight

A method for integrating and ranking the evidence for biochemical pathways by mining reactions from text

Science.gov (United States)

Miwa, Makoto; Ohta, Tomoko; Rak, Rafal; Rowley, Andrew; Kell, Douglas B.; Pyysalo, Sampo; Ananiadou, Sophia

2013-01-01

Motivation: To create, verify and maintain pathway models, curators must discover and assess knowledge distributed over the vast body of biological literature. Methods supporting these tasks must understand both the pathway model representations and the natural language in the literature. These methods should identify and order documents by relevance to any given pathway reaction. No existing system has addressed all aspects of this challenge. Method: We present novel methods for associating pathway model reactions with relevant publications. Our approach extracts the reactions directly from the models and then turns them into queries for three text mining-based MEDLINE literature search systems. These queries are executed, and the resulting documents are combined and ranked according to their relevance to the reactions of interest. We manually annotate document-reaction pairs with the relevance of the document to the reaction and use this annotation to study several ranking methods, using various heuristic and machine-learning approaches. Results: Our evaluation shows that the annotated document-reaction pairs can be used to create a rule-based document ranking system, and that machine learning can be used to rank documents by their relevance to pathway reactions. We find that a Support Vector Machine-based system outperforms several baselines and matches the performance of the rule-based system. The success of the query extraction and ranking methods are used to update our existing pathway search system, PathText. Availability: An online demonstration of PathText 2 and the annotated corpus are available for research purposes at http://www.nactem.ac.uk/pathtext2/. Contact: makoto.miwa@manchester.ac.uk Supplementary information: Supplementary data are available at Bioinformatics online. PMID:23813008

Optimization of educational paths for higher education

Science.gov (United States)

Tarasyev, Alexandr A.; Agarkov, Gavriil; Medvedev, Aleksandr

2017-11-01

In our research, we combine the theory of economic behavior and the methodology of increasing efficiency of the human capital to estimate the optimal educational paths. We provide an optimization model for higher education process to analyze possible educational paths for each rational individual. The preferences of each rational individual are compared to the best economically possible educational path. The main factor of the individual choice, which is formed by the formation of optimal educational path, deals with higher salaries level in the chosen economic sector after graduation. Another factor that influences on the economic profit is the reduction of educational costs or the possibility of the budget support for the student. The main outcome of this research consists in correction of the governmental policy of investment in human capital based on the results of educational paths optimal control.

Path operator algebras in conformal quantum field theories

International Nuclear Information System (INIS)

Roesgen, M.

2000-10-01

Two different kinds of path algebras and methods from noncommutative geometry are applied to conformal field theory: Fusion rings and modular invariants of extended chiral algebras are analyzed in terms of essential paths which are a path description of intertwiners. As an example, the ADE classification of modular invariants for minimal models is reproduced. The analysis of two-step extensions is included. Path algebras based on a path space interpretation of character identities can be applied to the analysis of fusion rings as well. In particular, factorization properties of character identities and therefore of the corresponding path spaces are - by means of K-theory - related to the factorization of the fusion ring of Virasoro- and W-algebras. Examples from nonsupersymmetric as well as N=2 supersymmetric minimal models are discussed. (orig.)

Detecting reactive islands using Lagrangian descriptors and the relevance to transition path sampling.

Science.gov (United States)

Patra, Sarbani; Keshavamurthy, Srihari

2018-02-14

It has been known for sometime now that isomerization reactions, classically, are mediated by phase space structures called reactive islands (RI). RIs provide one possible route to correct for the nonstatistical effects in the reaction dynamics. In this work, we map out the reactive islands for the two dimensional Müller-Brown model potential and show that the reactive islands are intimately linked to the issue of rare event sampling. In particular, we establish the sensitivity of the so called committor probabilities, useful quantities in the transition path sampling technique, to the hierarchical RI structures. Mapping out the RI structure for high dimensional systems, however, is a challenging task. Here, we show that the technique of Lagrangian descriptors is able to effectively identify the RI hierarchy in the model system. Based on our results, we suggest that the Lagrangian descriptors can be useful for detecting RIs in high dimensional systems.

Computing the optimal path in stochastic dynamical systems

International Nuclear Information System (INIS)

Bauver, Martha; Forgoston, Eric; Billings, Lora

2016-01-01

In stochastic systems, one is often interested in finding the optimal path that maximizes the probability of escape from a metastable state or of switching between metastable states. Even for simple systems, it may be impossible to find an analytic form of the optimal path, and in high-dimensional systems, this is almost always the case. In this article, we formulate a constructive methodology that is used to compute the optimal path numerically. The method utilizes finite-time Lyapunov exponents, statistical selection criteria, and a Newton-based iterative minimizing scheme. The method is applied to four examples. The first example is a two-dimensional system that describes a single population with internal noise. This model has an analytical solution for the optimal path. The numerical solution found using our computational method agrees well with the analytical result. The second example is a more complicated four-dimensional system where our numerical method must be used to find the optimal path. The third example, although a seemingly simple two-dimensional system, demonstrates the success of our method in finding the optimal path where other numerical methods are known to fail. In the fourth example, the optimal path lies in six-dimensional space and demonstrates the power of our method in computing paths in higher-dimensional spaces.

Path lumping: An efficient algorithm to identify metastable path channels for conformational dynamics of multi-body systems

Science.gov (United States)

Meng, Luming; Sheong, Fu Kit; Zeng, Xiangze; Zhu, Lizhe; Huang, Xuhui

2017-07-01

Constructing Markov state models from large-scale molecular dynamics simulation trajectories is a promising approach to dissect the kinetic mechanisms of complex chemical and biological processes. Combined with transition path theory, Markov state models can be applied to identify all pathways connecting any conformational states of interest. However, the identified pathways can be too complex to comprehend, especially for multi-body processes where numerous parallel pathways with comparable flux probability often coexist. Here, we have developed a path lumping method to group these parallel pathways into metastable path channels for analysis. We define the similarity between two pathways as the intercrossing flux between them and then apply the spectral clustering algorithm to lump these pathways into groups. We demonstrate the power of our method by applying it to two systems: a 2D-potential consisting of four metastable energy channels and the hydrophobic collapse process of two hydrophobic molecules. In both cases, our algorithm successfully reveals the metastable path channels. We expect this path lumping algorithm to be a promising tool for revealing unprecedented insights into the kinetic mechanisms of complex multi-body processes.

Chemical memory reactions induced bursting dynamics in gene expression.

Science.gov (United States)

Tian, Tianhai

2013-01-01

Memory is a ubiquitous phenomenon in biological systems in which the present system state is not entirely determined by the current conditions but also depends on the time evolutionary path of the system. Specifically, many memorial phenomena are characterized by chemical memory reactions that may fire under particular system conditions. These conditional chemical reactions contradict to the extant stochastic approaches for modeling chemical kinetics and have increasingly posed significant challenges to mathematical modeling and computer simulation. To tackle the challenge, I proposed a novel theory consisting of the memory chemical master equations and memory stochastic simulation algorithm. A stochastic model for single-gene expression was proposed to illustrate the key function of memory reactions in inducing bursting dynamics of gene expression that has been observed in experiments recently. The importance of memory reactions has been further validated by the stochastic model of the p53-MDM2 core module. Simulations showed that memory reactions is a major mechanism for realizing both sustained oscillations of p53 protein numbers in single cells and damped oscillations over a population of cells. These successful applications of the memory modeling framework suggested that this innovative theory is an effective and powerful tool to study memory process and conditional chemical reactions in a wide range of complex biological systems.

Imaging Molecular Motion: Femtosecond X-Ray Scattering of an Electrocyclic Chemical Reaction

Science.gov (United States)

Minitti, M. P.; Budarz, J. M.; Kirrander, A.; Robinson, J. S.; Ratner, D.; Lane, T. J.; Zhu, D.; Glownia, J. M.; Kozina, M.; Lemke, H. T.; Sikorski, M.; Feng, Y.; Nelson, S.; Saita, K.; Stankus, B.; Northey, T.; Hastings, J. B.; Weber, P. M.

2015-06-01

Structural rearrangements within single molecules occur on ultrafast time scales. Many aspects of molecular dynamics, such as the energy flow through excited states, have been studied using spectroscopic techniques, yet the goal to watch molecules evolve their geometrical structure in real time remains challenging. By mapping nuclear motions using femtosecond x-ray pulses, we have created real-space representations of the evolving dynamics during a well-known chemical reaction and show a series of time-sorted structural snapshots produced by ultrafast time-resolved hard x-ray scattering. A computational analysis optimally matches the series of scattering patterns produced by the x rays to a multitude of potential reaction paths. In so doing, we have made a critical step toward the goal of viewing chemical reactions on femtosecond time scales, opening a new direction in studies of ultrafast chemical reactions in the gas phase.

Comment on "Minimum Action Path Theory Reveals the Details of Stochastic Transitions Out of Oscillatory States"

OpenAIRE

Meerson, Baruch; Smith, Naftali R.

2018-01-01

De la Cruz et al. [Phys. Rev. Lett. 120, 128102 (2018); arXiv:1705.08683] studied a noise-induced transition in an oscillating stochastic population undergoing birth- and death-type reactions. They applied the Freidlin-Wentzell WKB formalism to determine the most probable path to the noise-induced escape from a limit cycle predicted by deterministic theory, and to find the probability distribution of escape time. Here we raise a number of objections to their calculations.

Moments of inertia and the shapes of Brownian paths

International Nuclear Information System (INIS)

Fougere, F.; Desbois, J.

1993-01-01

The joint probability law of the principal moments of inertia of Brownian paths (open or closed) is computed, using constrained path integrals and Random Matrix Theory. The case of two-dimensional paths is discussed in detail. In particular, it is shown that the ratio of the average values of the largest and smallest moments is equal to 4.99 (open paths) and 3.07 (closed paths). Results of numerical simulations are also presented, which include investigation of the relationships between the moments of inertia and the arithmetic area enclosed by a path. (authors) 28 refs., 2 figs

Exact substitute processes for diffusion-reaction systems with local complete exclusion rules

International Nuclear Information System (INIS)

Schulz, Michael; Reineker, Peter

2005-01-01

Lattice systems with one species diffusion-reaction processes under local complete exclusion rules are studied analytically starting from the usual master equations with discrete variables and their corresponding representation in a Fock space. On this basis, a formulation of the transition probability as a Grassmann path integral is derived in a straightforward manner. It will be demonstrated that this Grassmann path integral is equivalent to a set of Ito stochastic differential equations. Averages of arbitrary variables and correlation functions of the underlying diffusion-reaction system can be expressed as weighted averages over all solutions of the system of stochastic differential equations. Furthermore, these differential equations are equivalent to a Fokker-Planck equation describing the probability distribution of the actual Ito solutions. This probability distribution depends on continuous variables in contrast to the original master equation, and their stochastic dynamics may be interpreted as a substitute process which is completely equivalent to the original lattice dynamics. Especially, averages and correlation functions of the continuous variables are connected to the corresponding lattice quantities by simple relations. Although the substitute process for diffusion-reaction systems with exclusion rules has some similarities to the well-known substitute process for the same system without exclusion rules, there exists a set of remarkable differences. The given approach is not only valid for the discussed single-species processes. We give sufficient arguments to show that arbitrary combinations of unimolecular and bimolecular lattice reactions under complete local exclusions may be described in terms of our approach

A New Multiscale Technique for Time-Accurate Geophysics Simulations

Science.gov (United States)

Omelchenko, Y. A.; Karimabadi, H.

2006-12-01

Large-scale geophysics systems are frequently described by multiscale reactive flow models (e.g., wildfire and climate models, multiphase flows in porous rocks, etc.). Accurate and robust simulations of such systems by traditional time-stepping techniques face a formidable computational challenge. Explicit time integration suffers from global (CFL and accuracy) timestep restrictions due to inhomogeneous convective and diffusion processes, as well as closely coupled physical and chemical reactions. Application of adaptive mesh refinement (AMR) to such systems may not be always sufficient since its success critically depends on a careful choice of domain refinement strategy. On the other hand, implicit and timestep-splitting integrations may result in a considerable loss of accuracy when fast transients in the solution become important. To address this issue, we developed an alternative explicit approach to time-accurate integration of such systems: Discrete-Event Simulation (DES). DES enables asynchronous computation by automatically adjusting the CPU resources in accordance with local timescales. This is done by encapsulating flux- conservative updates of numerical variables in the form of events, whose execution and synchronization is explicitly controlled by imposing accuracy and causality constraints. As a result, at each time step DES self- adaptively updates only a fraction of the global system state, which eliminates unnecessary computation of inactive elements. DES can be naturally combined with various mesh generation techniques. The event-driven paradigm results in robust and fast simulation codes, which can be efficiently parallelized via a new preemptive event processing (PEP) technique. We discuss applications of this novel technology to time-dependent diffusion-advection-reaction and CFD models representative of various geophysics applications.

Isotope Effects in the Reactions of Chloroform Isotopologues with Cl, OH and OD

DEFF Research Database (Denmark)

Nilsson, Elna Johanna Kristina; Johnson, Matthew Stanley; Nielsen, Claus J.

2009-01-01

The kinetic isotope effects in the reactions of CHCl3, CDCl3, and 13CHCl3 with Cl, OH, and OD radicals have been determined in relative rate experiments at 298 ( 1 K and atmospheric pressure monitored by long path FTIR spectroscopy. The spectra were analyzed using a nonlinear least-squares spectral.......002, kCHCl3+OD/kCDCl3+OD ) 3.95 ( 0.03, and kCHCl3+OD/k13CHCl3+OD ) 1.032 ( 0.004. Larger isotope effects in the OH reactions than in the Cl reactions are opposite to the trends for CH4 and CH3Cl reported in the literature. The origin of these differences was investigated using electronic structure...

Path Integrals in Quantum Mechanics

International Nuclear Information System (INIS)

Louko, J

2005-01-01

Jean Zinn-Justin's textbook Path Integrals in Quantum Mechanics aims to familiarize the reader with the path integral as a calculational tool in quantum mechanics and field theory. The emphasis is on quantum statistical mechanics, starting with the partition function Tr exp(-β H) and proceeding through the diffusion equation to barrier penetration problems and their semiclassical limit. The 'real time' path integral is defined via analytic continuation and used for the path-integral representation of the nonrelativistic S-matrix and its perturbative expansion. Holomorphic and Grassmannian path integrals are introduced and applied to nonrelativistic quantum field theory. There is also a brief discussion of path integrals in phase space. The introduction includes a brief historical review of path integrals, supported by a bibliography with some 40 entries. As emphasized in the introduction, mathematical rigour is not a central issue in the book. This allows the text to present the calculational techniques in a very readable manner: much of the text consists of worked-out examples, such as the quartic anharmonic oscillator in the barrier penetration chapter. At the end of each chapter there are exercises, some of which are of elementary coursework type, but the majority are more in the style of extended examples. Most of the exercises indeed include the solution or a sketch thereof. The book assumes minimal previous knowledge of quantum mechanics, and some basic quantum mechanical notation is collected in an appendix. The material has a large overlap with selected chapters in the author's thousand-page textbook Quantum Field Theory and Critical Phenomena (2002 Oxford: Clarendon). The stand-alone scope of the present work has, however, allowed a more focussed organization of this material, especially in the chapters on, respectively, holomorphic and Grassmannian path integrals. In my view the book accomplishes its aim admirably and is eminently usable as a textbook

76 FR 17064 - Shared Use Path Accessibility Guidelines

Science.gov (United States)

2011-03-28

...] RIN 3014-AA41 Shared Use Path Accessibility Guidelines AGENCY: Architectural and Transportation... (ANPRM) to develop accessibility guidelines for shared use paths. Shared use paths are designed for both... users. The guidelines will include technical provisions for making newly constructed and altered shared...

A focussed dynamic path finding algorithm with constraints

CSIR Research Space (South Africa)

Leenen, L

2013-11-01

Full Text Available heuristic to focus the search for an optimal path. Existing approaches to solving path planning problems tend to combine path costs with various other criteria such as obstacle avoidance in the objective function which is being optimised. The authors...

Path probability of stochastic motion: A functional approach

Science.gov (United States)

Hattori, Masayuki; Abe, Sumiyoshi

2016-06-01

The path probability of a particle undergoing stochastic motion is studied by the use of functional technique, and the general formula is derived for the path probability distribution functional. The probability of finding paths inside a tube/band, the center of which is stipulated by a given path, is analytically evaluated in a way analogous to continuous measurements in quantum mechanics. Then, the formalism developed here is applied to the stochastic dynamics of stock price in finance.

Land-mobile satellite excess path loss measurements

Science.gov (United States)

Hess, G. C.

1980-05-01

An experiment conducted with the ATS-6 satellite to determine the additional path loss over free-space loss experienced by land-mobile communication links is described. This excess path loss is measured as a function of 1) local environment, 2) vehicle heading, 3) link frequency, 4) satellite elevation angle, and 5) street side. A statistical description of excess loss developed from the data shows that the first two parameters dominate. Excess path loss on the order of 25 dB is typical in urban situations, but decreases to under 10 dB in suburban/rural areas. Spaced antenna selection diversity is found to provide only a slight decrease (4 dB, typically) in the urban excess path loss observed. Level crossing rates are depressed in satellite links relative to those of Rayleigh-faded terrestrial links, but increases in average fade durations tend to offset that advantage. The measurements show that the excess path loss difference between 860-MHz links and 1550-MHz links is generally negligible.

Perfect discretization of reparametrization invariant path integrals

International Nuclear Information System (INIS)

Bahr, Benjamin; Dittrich, Bianca; Steinhaus, Sebastian

2011-01-01

To obtain a well-defined path integral one often employs discretizations. In the case of gravity and reparametrization-invariant systems, the latter of which we consider here as a toy example, discretizations generically break diffeomorphism and reparametrization symmetry, respectively. This has severe implications, as these symmetries determine the dynamics of the corresponding system. Indeed we will show that a discretized path integral with reparametrization-invariance is necessarily also discretization independent and therefore uniquely determined by the corresponding continuum quantum mechanical propagator. We use this insight to develop an iterative method for constructing such a discretized path integral, akin to a Wilsonian RG flow. This allows us to address the problem of discretization ambiguities and of an anomaly-free path integral measure for such systems. The latter is needed to obtain a path integral, that can act as a projector onto the physical states, satisfying the quantum constraints. We will comment on implications for discrete quantum gravity models, such as spin foams.

Perfect discretization of reparametrization invariant path integrals

Science.gov (United States)

Bahr, Benjamin; Dittrich, Bianca; Steinhaus, Sebastian

2011-05-01

To obtain a well-defined path integral one often employs discretizations. In the case of gravity and reparametrization-invariant systems, the latter of which we consider here as a toy example, discretizations generically break diffeomorphism and reparametrization symmetry, respectively. This has severe implications, as these symmetries determine the dynamics of the corresponding system. Indeed we will show that a discretized path integral with reparametrization-invariance is necessarily also discretization independent and therefore uniquely determined by the corresponding continuum quantum mechanical propagator. We use this insight to develop an iterative method for constructing such a discretized path integral, akin to a Wilsonian RG flow. This allows us to address the problem of discretization ambiguities and of an anomaly-free path integral measure for such systems. The latter is needed to obtain a path integral, that can act as a projector onto the physical states, satisfying the quantum constraints. We will comment on implications for discrete quantum gravity models, such as spin foams.

Path integral for relativistic particle theory

International Nuclear Information System (INIS)

Fradkin, E.S.; Gitman, D.M.; Shvartsman, Sh.M.

1990-06-01

An action for a relativistic spinning particle interacting with external electromagnetic field is considered in reparametrization and local supergauge invariant form. It is shown that various path integral representations derived for the causal Green function correspond to the different forms of the relativistic particle action. The analogy of the path integral derived with the Lagrangian path integral of the field theory is discussed. It is shown that to obtain the causal propagator, the integration over the null mode of the Lagrangian multiplier corresponding to the reparametrization invariance, has to be performed in the (0,+infinity) limits. (author). 23 refs

Positroids Induced by Rational Dyck Paths

OpenAIRE

Gotti, Felix

2017-01-01

A rational Dyck path of type $(m,d)$ is an increasing unit-step lattice path from $(0,0)$ to $(m,d) \\in \\mathbb{Z}^2$ that never goes above the diagonal line $y = (d/m)x$. On the other hand, a positroid of rank $d$ on the ground set $[d+m]$ is a special type of matroid coming from the totally nonnegative Grassmannian. In this paper we describe how to naturally assign a rank $d$ positroid on the ground set $[d+m]$, which we name rational Dyck positroid, to each rational Dyck path of type $(m,d...

Realizing spaces as path-component spaces

OpenAIRE

Banakh, Taras; Brazas, Jeremy

2018-01-01

The path component space of a topological space $X$ is the quotient space $\\pi_0(X)$ whose points are the path components of $X$. We show that every Tychonoff space $X$ is the path-component space of a Tychonoff space $Y$ of weight $w(Y)=w(X)$ such that the natural quotient map $Y\\to \\pi_0(Y)=X$ is a perfect map. Hence, many topological properties of $X$ transfer to $Y$. We apply this result to construct a compact space $X\\subset \\mathbb{R}^3$ for which the fundamental group $\\pi_1(X,x_0)$ is...

Quantum circuit dynamics via path integrals: Is there a classical action for discrete-time paths?

Science.gov (United States)

Penney, Mark D.; Enshan Koh, Dax; Spekkens, Robert W.

2017-07-01

It is straightforward to compute the transition amplitudes of a quantum circuit using the sum-over-paths methodology when the gates in the circuit are balanced, where a balanced gate is one for which all non-zero transition amplitudes are of equal magnitude. Here we consider the question of whether, for such circuits, the relative phases of different discrete-time paths through the configuration space can be defined in terms of a classical action, as they are for continuous-time paths. We show how to do so for certain kinds of quantum circuits, namely, Clifford circuits where the elementary systems are continuous-variable systems or discrete systems of odd-prime dimension. These types of circuit are distinguished by having phase-space representations that serve to define their classical counterparts. For discrete systems, the phase-space coordinates are also discrete variables. We show that for each gate in the generating set, one can associate a symplectomorphism on the phase-space and to each of these one can associate a generating function, defined on two copies of the configuration space. For discrete systems, the latter association is achieved using tools from algebraic geometry. Finally, we show that if the action functional for a discrete-time path through a sequence of gates is defined using the sum of the corresponding generating functions, then it yields the correct relative phases for the path-sum expression. These results are likely to be relevant for quantizing physical theories where time is fundamentally discrete, characterizing the classical limit of discrete-time quantum dynamics, and proving complexity results for quantum circuits.

Purely geometric path integral for spin-foams

International Nuclear Information System (INIS)

Shirazi, Atousa Chaharsough; Engle, Jonathan

2014-01-01

Spin-foams are a proposal for defining the dynamics of loop quantum gravity via path integral. In order for a path integral to be at least formally equivalent to the corresponding canonical quantization, at each point in the space of histories it is important that the integrand have not only the correct phase—a topic of recent focus in spin-foams—but also the correct modulus, usually referred to as the measure factor. The correct measure factor descends from the Liouville measure on the reduced phase space, and its calculation is a task of canonical analysis. The covariant formulation of gravity from which spin-foams are derived is the Plebanski–Holst formulation, in which the basic variables are a Lorentz connection and a Lorentz-algebra valued 2-form, called the Plebanski 2-form. However, in the final spin-foam sum, one usually sums over only spins and intertwiners, which label eigenstates of the Plebanski 2-form alone. The spin-foam sum is therefore a discretized version of a Plebanski–Holst path integral in which only the Plebanski 2-form appears, and in which the connection degrees of freedom have been integrated out. We call this a purely geometric Plebanski–Holst path integral. In prior work in which one of the authors was involved, the measure factor for the Plebanski–Holst path integral with both connection and 2-form variables was calculated. Before one discretizes this measure and incorporates it into a spin-foam sum, however, one must integrate out the connection in order to obtain the purely geometric version of the path integral. To calculate this purely geometric path integral is the principal task of the present paper, and it is done in two independent ways. Background independence of the resulting path integral is discussed in the final section, and gauge-fixing is discussed in appendix B. (paper)

Acquisition Path Analysis as a Collaborative Activity

International Nuclear Information System (INIS)

Nakao, A.; Grundule, R.; Gushchyn, K.; El Gebaly, A.; Higgy, R.; Tsvetkov, I.; Mandl, W.

2015-01-01

In the International Atomic Energy Agency, acquisition path analysis (APA) is indispensable to safeguards implementation. It is an integral part of both State evaluation process and the development of State level safeguards approaches, all performed through ongoing collaborative analysis of all available safeguards relevant information by State evaluation groups (SEG) with participation of other contributors, as required. To perform comprehensive State evaluation, to develop and revise State-level safeguards approaches, and to prepare annual implementation plans, the SEG in its collaborative analysis follows accepted safeguards methodology and guidance. In particular, the guide ''Performing Acquisition Path Analysis for the Development of a State-level Safeguards Approach for a State with a CSA'' is used. This guide identifies four major steps of the APA process: 1. Consolidating information about the State's past, present and planned nuclear fuel cycle-related capabilities and infrastructure; 2. Identifying and visually presenting technically plausible acquisition paths for the State; 3. Assessing acquisition path steps (State's technical capabilities and possible actions) along the identified acquisition paths; and 4. Assessing the time needed to accomplish each identified technically plausible acquisition path for the State. The paper reports on SEG members' and other contributors' experience with APA when following the above steps, including the identification of plausible acquisition pathways, estimation of time frames for all identified steps and determination of the time needed to accomplish each acquisition path. The difficulties that the SEG encountered during the process of performing the APA are also addressed. Feedback in the form of practical suggestions for improving the clarity of the acquisition path step assessment forms and a proposal for software support are also included. (author)

Online Measurement of Oxygen-Dependent Enzyme Reaction Kinetics

DEFF Research Database (Denmark)

Meissner, Murray Peter; Nordblad, Mathias; Woodley, John M

2018-01-01

accurate measurement of the oxygen mass balance in the gas-phase of a reactor. The method was successfully validated and demonstrated using two model reactions: firstly the oxidation of glucose by glucose oxidase and secondly the Baeyer-Villiger oxidation of macrocyclic ketones to lactones. Initial...

Prediction of crack paths in WC-Co alloys

International Nuclear Information System (INIS)

Spiegler, R.; Fischmeister, H.F.

1992-01-01

This paper reports on a crack propagating through the WC-o microstructure which has to choose between paths along the binder/carbide interface and paths across binder regions. The latter paths are selected when the crack enters a binder region at a large angle from the nearest carbide interface, while the interface paths are preferred by cracks entering at a small angle. A critical angle can be defined for the switch from one type of crack path to the other. Empirical data for the area fractions of the two crack paths in widely different WC-Co alloys can be accounted for by a single critical angle, var-phi c = 25 degrees. Finite element analysis of the stress field in a region of binder enclosed between carbide grains shows that the preferred site for the growth of stress-induced microvoids will move from the carbide grain flanks to the interior of the binder region when the entry angle of the crack exceeds 24 degrees. Thus the observation of a critical angle deciding the crack path is verified by the stress field analysis and given a physical explanation in terms of the most likely site for microvoid formation

To the reaction of silyl radicals. The ratio of disproportionation/recombination

International Nuclear Information System (INIS)

Reimann, B.; Matten, A.; Laupert, R.; Potzinger, P.

1977-01-01

Silyl radicals react in two distinct ways: (1) recombination to a vibrationally highly excited disilane, and (2) disproportionation to silylene and silane. Silylene disappears by a very fast insertion reaction in which disilane is formed. - Both reaction paths (1) and (2) can be distinguished by isotopic labelling. Disilane formed by (1), either undergoes unimolecular decomposition forming silylene and silane or it is stabilized through collisions. The ratio of disproportionation to recombination products is therefore pressure dependent. The disproportionation to recombination ratio, as calculated by extrapolation to infinite pressure, is 0.7 +- 0.1. - Photoionization mass spectrometry has been applied for the quantitative analysis of the deuterated disilanes. (orig.) [de

Quantum cosmology based on discrete Feynman paths

International Nuclear Information System (INIS)

Chew, Geoffrey F.

2002-01-01

Although the rules for interpreting local quantum theory imply discretization of process, Lorentz covariance is usually regarded as precluding time quantization. Nevertheless a time-discretized quantum representation of redshifting spatially-homogeneous universe may be based on discrete-step Feynman paths carrying causal Lorentz-invariant action--paths that not only propagate the wave function but provide a phenomenologically-promising elementary-particle Hilbert-space basis. In a model under development, local path steps are at Planck scale while, at a much larger ''wave-function scale'', global steps separate successive wave-functions. Wave-function spacetime is but a tiny fraction of path spacetime. Electromagnetic and gravitational actions are ''at a distance'' in Wheeler-Feynman sense while strong (color) and weak (isospin) actions, as well as action of particle motion, are ''local'' in a sense paralleling the action of local field theory. ''Nonmaterial'' path segments and ''trivial events'' collaborate to define energy and gravity. Photons coupled to conserved electric charge enjoy privileged model status among elementary fermions and vector bosons. Although real path parameters provide no immediate meaning for ''measurement'', the phase of the complex wave function allows significance for ''information'' accumulated through ''gentle'' electromagnetic events involving charged matter and ''soft'' photons. Through its soft-photon content the wave function is an ''information reservoir''

Microscopic study on dynamic barrier in fusion reactions

International Nuclear Information System (INIS)

Wu Xizhen; Tian Junlong; Zhao Kai; Li Zhuxia; Wang Ning

2004-01-01

The authors briefly review the fusion process of very heavy nuclear systems and some theoretical models. The authors propose a microscopic transport dynamic model, i.e. the Improved Quantum Molecular Dynamic model, for describing fusion reactions of heavy systems, in which the dynamical behavior of the fusion barrier in heavy fusion systems has been studied firstly. The authors find that with the incident energy decreasing the lowest dynamic barrier is obtained which approaches to the adiabatic static barrier and with increase of the incident energy the dynamic barrier goes up to the diabatic static barrier. The authors also indicate that how the dynamical fusion barrier is correlated with the development of the configuration of fusion partners along the fusion path. Associating the single-particle potentials obtained at different stages of fusion with the Two Center Shell Model, authors can study the time evolution of the single particle states of fusion system in configuration space of single particle orbits along the fusion path. (author)

Path dependence and creation

DEFF Research Database (Denmark)

Garud, Raghu; Karnøe, Peter

This edited volume stems from a conference held in Copenhagen that the authors ran in August of 1997. The authors, aware of the recent work in evolutionary theory and the science of chaos and complexity, challenge the sometimes deterministic flavour of this work. They are interested in uncovering...... the place of agency in these theories that take history so seriously. In the end, they are as interested in path creation and destruction as they are in path dependence. This book is compiled of both theoretical and empirical writing. It shows relatively well-known industries such as the automobile...

Strain path and work-hardening behavior of brass

International Nuclear Information System (INIS)

Sakharova, N.A.; Fernandes, J.V.; Vieira, M.F.

2009-01-01

Plastic straining in metal forming usually includes changes of strain path, which are frequently not taken into account in the analysis of forming processes. Moreover, strain path change can significantly affect the mechanical behavior and microstructural evolution of the material. For this reason, a combination of several simple loading test sequences is an effective way to investigate the dislocation microstructure of sheet metals under such forming conditions. Pure tension and rolling strain paths and rolling-tension strain path sequences were performed on brass sheets. A study of mechanical behavior and microstructural evolution during the simple and the complex strain paths was carried out, within a wide range of strain values. The appearance and development of deformation twinning was evident. It was shown that strain path change promotes the onset of premature twinning. The work-hardening behavior is discussed in terms of the twinning and dislocation microstructure evolution, as revealed by transmission electron microscopy

Smooth Jerk-Bounded Optimal Path Planning of Tricycle Wheeled Mobile Manipulators in the Presence of Environmental Obstacles

Directory of Open Access Journals (Sweden)

Moharam Habibnejad Korayem

2012-10-01

Full Text Available In this work, a computational algorithm is developed for the smooth-jerk optimal path planning of tricycle wheeled mobile manipulators in an obstructed environment. Due to a centred orientable wheel, the tricycle mobile manipulator exhibits more steerability and manoeuvrability over traditional mobile manipulators, especially in the presence of environmental obstacles. This paper presents a general formulation based on the combination of the potential field method and optimal control theory in order to plan the smooth point-to-point path of the tricycle mobile manipulators. The nonholonomic constraints of the tricycle mobile base are taken into account in the dynamic formulation of the system and then the optimality conditions are derived considering jerk restrictions and obstacle avoidance. Furthermore, by means of the potential field method, a new formulation of a repulsive potential function is proposed for collision avoidance between any obstacle and each part of the mobile manipulator. In addition, to ensure the accurate placement of the end effector on the target point an attractive potential function is applied to the optimal control formulation. Next, a mixed analytical-numerical algorithm is proposed to generate the point-to-point optimal path. Finally, the proposed method is verified by a number of simulations on a two-link tricycle manipulator.

A minimal path searching approach for active shape model (ASM)-based segmentation of the lung

Science.gov (United States)

Guo, Shengwen; Fei, Baowei

2009-02-01

We are developing a minimal path searching method for active shape model (ASM)-based segmentation for detection of lung boundaries on digital radiographs. With the conventional ASM method, the position and shape parameters of the model points are iteratively refined and the target points are updated by the least Mahalanobis distance criterion. We propose an improved searching strategy that extends the searching points in a fan-shape region instead of along the normal direction. A minimal path (MP) deformable model is applied to drive the searching procedure. A statistical shape prior model is incorporated into the segmentation. In order to keep the smoothness of the shape, a smooth constraint is employed to the deformable model. To quantitatively assess the ASM-MP segmentation, we compare the automatic segmentation with manual segmentation for 72 lung digitized radiographs. The distance error between the ASM-MP and manual segmentation is 1.75 +/- 0.33 pixels, while the error is 1.99 +/- 0.45 pixels for the ASM. Our results demonstrate that our ASM-MP method can accurately segment the lung on digital radiographs.

A Minimal Path Searching Approach for Active Shape Model (ASM)-based Segmentation of the Lung.

Science.gov (United States)

Guo, Shengwen; Fei, Baowei

2009-03-27

We are developing a minimal path searching method for active shape model (ASM)-based segmentation for detection of lung boundaries on digital radiographs. With the conventional ASM method, the position and shape parameters of the model points are iteratively refined and the target points are updated by the least Mahalanobis distance criterion. We propose an improved searching strategy that extends the searching points in a fan-shape region instead of along the normal direction. A minimal path (MP) deformable model is applied to drive the searching procedure. A statistical shape prior model is incorporated into the segmentation. In order to keep the smoothness of the shape, a smooth constraint is employed to the deformable model. To quantitatively assess the ASM-MP segmentation, we compare the automatic segmentation with manual segmentation for 72 lung digitized radiographs. The distance error between the ASM-MP and manual segmentation is 1.75 ± 0.33 pixels, while the error is 1.99 ± 0.45 pixels for the ASM. Our results demonstrate that our ASM-MP method can accurately segment the lung on digital radiographs.

Decomposition reaction rate of BCl3-C3H6(propene)-H2 in the gas phase.

Science.gov (United States)

Xiao, Jun; Su, Kehe; Liu, Yan; Ren, Hongjiang; Zeng, Qingfeng; Cheng, Laifei; Zhang, Litong

2012-07-05

The decomposition reaction rate in the BCl(3)-C(3)H(6)-H(2) gas phase reaction system in preparing boron carbides was investigated based on the most favorable reaction pathways proposed by Jiang et al. [Theor. Chem. Accs. 2010, 127, 519] and Yang et al. [J. Theor. Comput. Chem. 2012, 11, 53]. The rate constants of all the elementary reactions were evaluated with the variational transition state theory. The vibrational frequencies for the stationary points as well as the selected points along the minimum energy paths (MEPs) were calculated with density functional theory at the B3PW91/6-311G(d,p) level and the energies were refined with the accurate model chemistry method G3(MP2). For the elementary reaction associated with a transition state, the MEP was obtained with the intrinsic reaction coordinates, while for the elementary reaction without transition state, the relaxed potential energy surface scan was employed to obtain the MEP. The rate constants were calculated for temperatures within 200-2000 K and fitted into three-parameter Arrhenius expressions. The reaction rates were investigated by using the COMSOL software to solve numerically the coupled differential rate equations. The results show that the reactions are, consistent with the experiments, appropriate at 1100-1500 K with the reaction time of 30 s for 1100 K, 1.5 s for 1200 K, 0.12 s for 1300 K, 0.011 s for 1400 K, or 0.001 s for 1500 K, for propene being almost completely consumed. The completely dissociated species, boron carbides C(3)B, C(2)B, and CB, have very low concentrations, and C(3)B is the main product at higher temperatures, while C(2)B is the main product at lower temperatures. For the reaction time 1 s, all these concentrations approach into a nearly constant. The maximum value (in mol/m(3)) is for the highest temperature 1500 K with the orders of -13, -17, and -23 for C(3)B, C(2)B, and CB, respectively. It was also found that the logarithm of the overall reaction rate and reciprocal

Measurement of reaction rates of interest in stellar structure and evolution

International Nuclear Information System (INIS)

Terrasi, F.; D''Onofrio, A.; Campajola, L.; Imbriani, G.; Gialanella, L.; Greife, U.; Rolfs, C.; Strieder, F.; Trautvetter, H.P.; Roca, V.; Romano, M.; Straniero, O.

1998-01-01

Accurate determinations of reaction rates at astrophysical energies are very important in stellar structure and evolution studies. The cases of two key reactions, namely 7 Be(p,γ) 8 B and 12 C(α,γ) 16 O are discussed, both from the point of view of their astrophysical interest and of the experimental difficulties in the measurement of their cross section. (orig.)

Perfect discretization of path integrals

OpenAIRE

Steinhaus, Sebastian

2011-01-01

In order to obtain a well-defined path integral one often employs discretizations. In the case of General Relativity these generically break diffeomorphism symmetry, which has severe consequences since these symmetries determine the dynamics of the corresponding system. In this article we consider the path integral of reparametrization invariant systems as a toy example and present an improvement procedure for the discretized propagator. Fixed points and convergence of the procedure are discu...

28 CFR 36.403 - Alterations: Path of travel.

Science.gov (United States)

2010-07-01

... 28 Judicial Administration 1 2010-07-01 2010-07-01 false Alterations: Path of travel. 36.403... Alterations: Path of travel. (a) General. An alteration that affects or could affect the usability of or... the maximum extent feasible, the path of travel to the altered area and the restrooms, telephones, and...

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

Science.gov (United States)

Ceriotti, Michele; Manolopoulos, David E.; Parrinello, Michele

2011-02-01

The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computational overhead involved. It has recently been shown that zero-point energy effects can be included comparatively cheaply in simulations of harmonic and quasiharmonic systems by augmenting classical molecular dynamics with a generalized Langevin equation (GLE). Here we describe how a similar approach can be used to accelerate the convergence of path integral (PI) molecular dynamics to the exact quantum mechanical result in more strongly anharmonic systems exhibiting both zero point energy and tunnelling effects. The resulting PI-GLE method is illustrated with applications to a double-well tunnelling problem and to liquid water.

Accelerating the convergence of path integral dynamics with a generalized Langevin equation.

Science.gov (United States)

Ceriotti, Michele; Manolopoulos, David E; Parrinello, Michele

2011-02-28

The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computational overhead involved. It has recently been shown that zero-point energy effects can be included comparatively cheaply in simulations of harmonic and quasiharmonic systems by augmenting classical molecular dynamics with a generalized Langevin equation (GLE). Here we describe how a similar approach can be used to accelerate the convergence of path integral (PI) molecular dynamics to the exact quantum mechanical result in more strongly anharmonic systems exhibiting both zero point energy and tunnelling effects. The resulting PI-GLE method is illustrated with applications to a double-well tunnelling problem and to liquid water.

Modeling the mechanism of glycosylation reactions between ethanol, 1,2-ethanediol and methoxymethanol.

Science.gov (United States)

Azofra, Luis Miguel; Alkorta, Ibon; Toro-Labbé, Alejandro; Elguero, José

2013-09-07

The mechanism of the S(N)2 model glycosylation reaction between ethanol, 1,2-ethanediol and methoxymethanol has been studied theoretically at the B3LYP/6-311+G(d,p) computational level. Three different types of reactions have been explored: (i) the exchange of hydroxyl groups between these model systems; (ii) the basic catalysis reactions by combination of the substrates as glycosyl donors (neutral species) and acceptors (enolate species); and (iii) the effect on the reaction profile of an explicit H2O molecule in the reactions considered in (ii). The reaction force, the electronic chemical potential and the reaction electronic flux have been characterized for the reaction path in each case. Energy calculations show that methoxymethanol is the worst glycosyl donor model among the ones studied here, while 1,2-ethanediol is the best, having the lowest activation barrier of 74.7 kJ mol(-1) for the reaction between this one and the ethanolate as the glycosyl acceptor model. In general, the presence of direct interactions between the atoms involved in the penta-coordinated TS increases the activation energies of the processes.

Paths and cycles in colored graphs

NARCIS (Netherlands)

Li, Xueliang; Zhang, Shenggui; Hurink, Johann L.; Pickl, Stefan; Broersma, Haitze J.; Faigle, U.

2001-01-01

Let G be an (edge-)colored graph. A path (cycle) is called monochromatic if all the edges of it have the same color, and is called heterochromatic if all the edges of it have different colors. In this note, some sufficient conditions for the existence of monochromatic and heterochromatic paths and

Schmidt Reaction of E-3-Benzylidenechromanones and E-3-Benzylidenethiochromanones

Directory of Open Access Journals (Sweden)

Tapas K. Mandal

2013-01-01

Full Text Available On treatment with NaN3/c. H2SO4-HOAc or NaN3/TFA, E-3-benzylidenechromanones are mostly converted to E-β-aminobenzylidenechromanones while E-3-benzylidenethiochromanones are converted to 3-benzoylthiochromones. A structurally new type of product has been isolated for the reaction of E-3-benzylidene-4′-methoxychromanone with NaN3/TFA. Mechanistic paths have been suggested for formation of the products.

QRTEngine: An easy solution for running online reaction time experiments using Qualtrics.

Science.gov (United States)

Barnhoorn, Jonathan S; Haasnoot, Erwin; Bocanegra, Bruno R; van Steenbergen, Henk

2015-12-01

Performing online behavioral research is gaining increased popularity among researchers in psychological and cognitive science. However, the currently available methods for conducting online reaction time experiments are often complicated and typically require advanced technical skills. In this article, we introduce the Qualtrics Reaction Time Engine (QRTEngine), an open-source JavaScript engine that can be embedded in the online survey development environment Qualtrics. The QRTEngine can be used to easily develop browser-based online reaction time experiments with accurate timing within current browser capabilities, and it requires only minimal programming skills. After introducing the QRTEngine, we briefly discuss how to create and distribute a Stroop task. Next, we describe a study in which we investigated the timing accuracy of the engine under different processor loads using external chronometry. Finally, we show that the QRTEngine can be used to reproduce classic behavioral effects in three reaction time paradigms: a Stroop task, an attentional blink task, and a masked-priming task. These findings demonstrate that QRTEngine can be used as a tool for conducting online behavioral research even when this requires accurate stimulus presentation times.

Quantum circuit dynamics via path integrals: Is there a classical action for discrete-time paths?

International Nuclear Information System (INIS)

Penney, Mark D; Koh, Dax Enshan; Spekkens, Robert W

2017-01-01

It is straightforward to compute the transition amplitudes of a quantum circuit using the sum-over-paths methodology when the gates in the circuit are balanced, where a balanced gate is one for which all non-zero transition amplitudes are of equal magnitude. Here we consider the question of whether, for such circuits, the relative phases of different discrete-time paths through the configuration space can be defined in terms of a classical action, as they are for continuous-time paths. We show how to do so for certain kinds of quantum circuits, namely, Clifford circuits where the elementary systems are continuous-variable systems or discrete systems of odd-prime dimension. These types of circuit are distinguished by having phase-space representations that serve to define their classical counterparts. For discrete systems, the phase-space coordinates are also discrete variables. We show that for each gate in the generating set, one can associate a symplectomorphism on the phase-space and to each of these one can associate a generating function, defined on two copies of the configuration space. For discrete systems, the latter association is achieved using tools from algebraic geometry. Finally, we show that if the action functional for a discrete-time path through a sequence of gates is defined using the sum of the corresponding generating functions, then it yields the correct relative phases for the path-sum expression. These results are likely to be relevant for quantizing physical theories where time is fundamentally discrete, characterizing the classical limit of discrete-time quantum dynamics, and proving complexity results for quantum circuits. (paper)

Liquid waveguide spectrophotometric measurement of nanomolar ammonium in seawater based on the indophenol reaction with o-phenylphenol (OPP).

Science.gov (United States)

Hashihama, Fuminori; Kanda, Jota; Tauchi, Ami; Kodama, Taketoshi; Saito, Hiroaki; Furuya, Ken

2015-10-01

We describe a highly sensitive colorimetric method for the determination of nanomolar concentrations of ammonium in seawater based on the indophenol reaction with o-phenylphenol [(1,1'-biphenyl)-2-ol, abbreviated as OPP]. OPP is available as non-toxic, stable flaky crystals with no caustic odor and has some advantages over phenol in practical use. The method was established by using a gas-segmented continuous flow analyzer equipped with two types of long path liquid waveguide capillary cell, LWCCs (100 cm and 200 cm) and an UltraPath (200 cm), which have inner diameters of 0.55 mm and 2 mm, respectively. The reagent concentrations, flow rates of the pumping tubes, and reaction path and temperature were determined on the basis of a manual indophenol blue method with OPP (Kanda, Water Res. 29 (1995) 2746-2750). The sample mixed with reagents that form indophenol blue dye was measured at 670 nm. Aged subtropical surface water was used as a blank, a matrix of standards, and the carrier. The detection limits of the analytical systems with a 100 cm LWCC, a 200 cm LWCC, and a 200 cm UltraPath were 6, 4, and 4 nM, respectively. These systems had high precision (<4% at 100 nM) and a linear dynamic range up to 200 nM. Non-linear baseline drift did not occur when using the UltraPath system. This is due to the elimination of cell clogging because of the larger inner diameter of the UltraPath compared to the LWCCs. The UltraPath system is thus more suitable for long-term measurements compared with the LWCC systems. The results of the proposed sensitive colorimetry and a conventional colorimetry for the determination of seawater samples showed no significant difference. The proposed analytical systems were applied to underway surface monitoring and vertical observation in the oligotrophic South Pacific. Copyright © 2015 Elsevier B.V. All rights reserved.

Thermo effect of chemical reaction in irreversible electrochemical systems

International Nuclear Information System (INIS)

Tran Vinh Quy; Nguyen Tang

1989-01-01

From first law of thermodynamics the expressions of statistical calculation of 'Fundamental' and 'Thermo-chemical' thermal effects are obtained. Besides, method of calculation of thermal effect of chemical reactions in non-equilibrium electro-chemical systems is accurately discussed. (author). 7 refs

The formal path integral and quantum mechanics

International Nuclear Information System (INIS)

Johnson-Freyd, Theo

2010-01-01

Given an arbitrary Lagrangian function on R d and a choice of classical path, one can try to define Feynman's path integral supported near the classical path as a formal power series parameterized by 'Feynman diagrams', although these diagrams may diverge. We compute this expansion and show that it is (formally, if there are ultraviolet divergences) invariant under volume-preserving changes of coordinates. We prove that if the ultraviolet divergences cancel at each order, then our formal path integral satisfies a 'Fubini theorem' expressing the standard composition law for the time evolution operator in quantum mechanics. Moreover, we show that when the Lagrangian is inhomogeneous quadratic in velocity such that its homogeneous-quadratic part is given by a matrix with constant determinant, then the divergences cancel at each order. Thus, by 'cutting and pasting' and choosing volume-compatible local coordinates, our construction defines a Feynman-diagrammatic 'formal path integral' for the nonrelativistic quantum mechanics of a charged particle moving in a Riemannian manifold with an external electromagnetic field.

Driving Ability of HMX based Aluminized Explosive Affected by the Reaction Degree of Aluminum Powder

Science.gov (United States)

Duan, Yingliang

2017-06-01

Due to the time scale of aluminum reaction, the detonation process of the aluminized explosive becomes very complex, and there is less agreement on the reaction mechanism of aluminum powder. If the reaction of aluminum occurs in the reaction zone, the energy released will further strengthen the work ability of detonation wave. So it is very important for characterizing the detonation parameters and detonation driving ability to accurately understand the role of aluminum powder in the reaction zone. In this paper, detonation driving process of HMX based aluminized explosive was studied by cylinder test, obtaining the expansion track of cylinder wall. In order to further research the reaction degree (λ) of aluminum in the reaction zone, the thermodynamic program VHL was used to calculate the detonation process at different reaction degrees, obtaining the parameters of detonation products thermodynamic state. Using the dynamic software LS-DYNA and the JWL equation of state by fitting the pressure and relative volume relationship, the cylinder test was simulated. Compared with the experimental results, when the reaction degree is 20%, the driving ability is found to be in agreement with measured ones. It is concluded that the driving ability of HMX based aluminized explosive can be more accurately characterized by considering the reaction degree of aluminum powder in the reaction zone.

A New Method of Global Path Planning for AGV

Institute of Scientific and Technical Information of China (English)

SHI En-xiu; HUANG Yu-mei

2006-01-01

Path planning is important in the research of a mobile robot (MR). Methods for it have been used in different applications. An automated guided vehicle(AGV), which is a kind of MR, is used in a flexible manufacturing system(FMS). Path planning for it is essential to improve the efficiency of FMS. A new method was proposed with known obstacle space FMS in this paper. FMS is described by the Augmented Pos Matrix of a Machine (APMM) and Relative Pos Matrix of Machines (RPMM), which is smaller. The optimum path can be obtained according to the probability of the path and the maximal probability path. The suggested algorithm of path planning was good performance through simulation result: simplicity, saving time and reliability.

Redox reaction rates in shallow aquifers: Implications for nitrate transport in groundwater and streams